AZ1004
  -OEChem-02281814123D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.8831    3.6802   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    4.8840   -3.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    4.7454   -2.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    4.0771   -4.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    3.8171   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    3.5691    0.5307 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    3.1643   -3.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    5.6009   -4.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    5.3678   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    4.1464   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <External_ID>
AZ1004

> <First Sample Reg. Date>
8/16/02

> <SAU Gyr IC50 (µM)>
9.93

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>3.13

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1005
  -OEChem-02281814123D

 47 50  0     0  0  0  0  0  0999 V2000
   -0.0850    5.5914   -6.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    4.4296   -6.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    5.8293   -4.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    5.1172   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    3.5088   -5.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    4.1833   -1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    4.9029   -3.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    3.7212   -4.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    2.8131   -3.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    6.3090   -6.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    4.2353   -7.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    6.7416   -4.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.0139   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    2.6067   -5.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    4.3464   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 21  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <External_ID>
AZ1005

> <First Sample Reg. Date>
8/16/02

> <SAU Gyr IC50 (µM)>
3.31

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>4.07

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1007
  -OEChem-02281814123D

 45 47  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <External_ID>
AZ1007

> <First Sample Reg. Date>
8/29/02

> <SAU Gyr IC50 (µM)>
<0.101

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
3

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1008
  -OEChem-02281814123D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.7817    6.3107   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    4.9113   -3.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    4.1874   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    3.7494   -4.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    5.1269   -2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    7.2722   -1.6174 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    2.8137   -3.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    5.6221   -4.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718    4.3342   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430    3.5344   -5.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  3  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <External_ID>
AZ1008

> <First Sample Reg. Date>
8/29/02

> <SAU Gyr IC50 (µM)>
2.48

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
3.56

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1001
  -OEChem-02281814123D

 40 42  0     0  0  0  0  0  0999 V2000
    0.1278    4.8825   -3.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    4.7433   -2.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279   -1.1305    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.0769   -4.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    3.8158   -1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.6007    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4180   -1.8383    2.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    3.1648   -3.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -1.5275    2.8104 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    3.6783   -0.4625 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8168    2.8547   -0.4058 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    4.3843    0.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501   -1.8152   -0.2672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6533   -2.4003    3.2706 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    5.5984   -4.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    5.3641   -2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -0.8477   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    4.1470   -4.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -1.6067    3.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  2  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  CHG  2  20   1  21  -1
M  END
> <External_ID>
AZ1001

> <First Sample Reg. Date>
6/10/02

> <SAU Gyr IC50 (µM)>
>400

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1010
  -OEChem-02281814123D

 40 42  0     0  0  0  0  0  0999 V2000
    0.1388    4.8589   -3.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    3.5115   -4.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    5.2202   -2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    2.5798   -3.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    4.3426   -1.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    5.5850   -4.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541    3.1323   -5.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    6.2567   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <External_ID>
AZ1010

> <First Sample Reg. Date>
8/29/02

> <SAU Gyr IC50 (µM)>
4.96

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1009
  -OEChem-02281814123D

 49 51  0     0  0  0  0  0  0999 V2000
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    4.8582   -3.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    3.5112   -4.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    5.2195   -2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    3.0160   -5.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    6.6545   -2.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358    1.0496   -6.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    2.5799   -3.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    4.3422   -1.5690 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    3.7281   -6.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.6584   -5.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    5.5857   -4.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    6.8952   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    6.8860   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365    7.3163   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -0.0288   -6.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    1.4782   -7.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884    1.2427   -6.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 18 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <External_ID>
AZ1009

> <First Sample Reg. Date>
8/29/02

> <SAU Gyr IC50 (µM)>
2.61

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
3.73

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1011
  -OEChem-02281814123D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.1116    5.1288   -2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    4.1872   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    3.7535   -4.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    4.9153   -3.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    5.9042   -4.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8158   -3.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    6.9950   -4.2492 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    6.4187   -5.5485 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    5.3761   -5.6766 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    6.0252   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    4.3460   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    3.5324   -5.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <External_ID>
AZ1011

> <First Sample Reg. Date>
10/10/02

> <SAU Gyr IC50 (µM)>
2.46

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1013
  -OEChem-02281814123D

 41 43  0     0  0  0  0  0  0999 V2000
   -0.1109    5.1290   -2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    4.1874   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    4.9152   -3.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    3.7531   -4.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    2.8155   -3.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    3.4407   -5.9998 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    6.0277   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    4.3463   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    5.6473   -4.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <External_ID>
AZ1013

> <First Sample Reg. Date>
10/10/02

> <SAU Gyr IC50 (µM)>
1.35

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1006
  -OEChem-02281814123D

 47 49  0     0  0  0  0  0  0999 V2000
   -0.5745    4.7445   -2.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    4.8852   -3.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    3.8157   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    4.0796   -4.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    3.3495   -5.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    3.1662   -3.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    3.6757   -0.4634 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8189    2.8525   -0.4099 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    4.3793    0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    4.1995   -5.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    5.3650   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    5.6051   -4.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    3.5422   -6.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615    2.3054   -5.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909    3.5585   -4.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 21  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  CHG  2  22   1  23  -1
M  END
> <External_ID>
AZ1006

> <First Sample Reg. Date>
8/16/02

> <SAU Gyr IC50 (µM)>
11.1

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>3.35

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1002
  -OEChem-02281814123D

 49 51  0     0  0  0  0  0  0999 V2000
    0.1278    4.8825   -3.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    4.7433   -2.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854   -1.5420    2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.0769   -4.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    3.8158   -1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -1.8196    2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260   -1.5334    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330   -0.2651   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559   -2.6350   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0880   -1.6312   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    3.1648   -3.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320   -1.0934    0.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    3.6783   -0.4625 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8168    2.8547   -0.4058 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    4.3843    0.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0539   -2.4578    2.7856 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    5.5984   -4.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    5.3641   -2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272   -1.6554    3.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    4.1470   -4.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    0.1974   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9719   -0.3574   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    0.4219   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -2.3388   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4889   -3.6517   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2029   -2.6696   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0979   -2.0054   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   -0.8120   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  CHG  2  23   1  24  -1
M  END
> <External_ID>
AZ1002

> <First Sample Reg. Date>
8/16/02

> <SAU Gyr IC50 (µM)>
>50

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>4

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1012
  -OEChem-02281814123D

 45 47  0     0  0  0  0  0  0999 V2000
   -0.1096    5.1298   -2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    4.1872   -1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    3.7551   -4.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9172   -3.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    5.8824   -4.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    2.8166   -3.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    5.6020   -6.1032 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    6.9355   -4.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    6.0261   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    4.3448   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5332   -5.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    4.7435   -6.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    6.2369   -6.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <External_ID>
AZ1012

> <First Sample Reg. Date>
10/10/02

> <SAU Gyr IC50 (µM)>
2.59

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1015
  -OEChem-02281814123D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.7827    6.3100   -1.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.1876   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    4.9132   -3.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    5.1281   -2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    3.7510   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    7.2700   -1.6189 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    2.8144   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    3.4019   -5.8032 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    4.3337   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    5.6329   -4.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  3  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <External_ID>
AZ1015

> <First Sample Reg. Date>
11/14/02

> <SAU Gyr IC50 (µM)>
2.32

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1014
  -OEChem-02281814123D

 43 46  0     0  0  0  0  0  0999 V2000
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    3.8122   -4.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    5.9395   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    4.2137   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    5.1376   -2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    4.9662   -3.8618 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    2.8594   -3.2935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    6.2057   -1.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566    4.7468   -0.3872 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    3.6214   -5.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    6.5612    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    4.3388    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
  3 19  2  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <External_ID>
AZ1014

> <First Sample Reg. Date>
10/10/02

> <SAU Gyr IC50 (µM)>
7.42

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>
>3.83

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1017
  -OEChem-02281814123D

 43 45  0     0  0  0  0  0  0999 V2000
    0.0751    4.9177   -3.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    4.1551   -4.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    4.7185   -2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    3.2139   -3.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    3.8054   -1.7179 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    3.6552   -0.6065 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    2.4714   -3.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    5.6546   -4.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    4.2992   -5.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    5.2670   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    2.7130   -4.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 20 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  CHG  2  18   1  21  -1
M  END
> <External_ID>
AZ1017

> <First Sample Reg. Date>
11/14/02

> <SAU Gyr IC50 (µM)>
3.18

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1018
  -OEChem-02281814123D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.1107    5.1292   -2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    4.9160   -3.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    4.1872   -1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    3.7541   -4.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    3.4930   -5.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    2.8161   -3.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    4.4782   -6.4206 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    3.3674   -5.9121 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    2.3419   -6.0333 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    6.0284   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    5.6434   -4.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    4.3463   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  2  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <External_ID>
AZ1018

> <First Sample Reg. Date>
11/18/02

> <SAU Gyr IC50 (µM)>
2.61

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>2.42

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1021
  -OEChem-02281814123D

 38 40  0     0  0  0  0  0  0999 V2000
    6.0273   -1.1303    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    3.9219   -3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    5.0825   -3.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -1.8363    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -2.3286    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7599   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -1.5266    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    4.7158   -1.5347 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.8302   -0.3962 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8478   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939    3.8675   -4.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    6.0945   -3.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -1.4941    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705   -2.8990    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -3.0111    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -1.6038    3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <External_ID>
AZ1021

> <First Sample Reg. Date>
11/22/02

> <SAU Gyr IC50 (µM)>
0.977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.3

> <Mean LogD>
>2.94

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1016
  -OEChem-02281814123D

 46 49  0     0  0  0  0  0  0999 V2000
    0.1058    4.9145   -3.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.1876   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    3.7523   -4.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    5.1288   -2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862    6.3228   -1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    2.8150   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    6.6765   -0.7404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132    7.8887   -0.8404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    8.2681   -2.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    7.2876   -2.8139 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    5.6258   -4.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    4.3331   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    3.5380   -5.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    7.3520   -3.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 18  2  0  0  0  0
  9 24  1  0  0  0  0
 10 19  2  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <External_ID>
AZ1016

> <First Sample Reg. Date>
11/14/02

> <SAU Gyr IC50 (µM)>
0.144

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1020
  -OEChem-02281814123D

 45 47  0     0  0  0  0  0  0999 V2000
   -0.8844    3.6793   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    4.7464   -2.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    4.8859   -3.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    3.8172   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    4.0788   -4.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    4.2015   -5.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    3.5673    0.5291 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    3.1651   -3.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    5.1410   -6.1356 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338    4.5500   -5.0784 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    3.0369   -5.9863 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    5.3686   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803    5.6074   -4.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1020

> <First Sample Reg. Date>
11/18/02

> <SAU Gyr IC50 (µM)>
32.2

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>3.23

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1023
  -OEChem-02281814123D

 41 43  0     0  0  0  0  0  0999 V2000
   -0.1108    5.1292   -2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    4.1873   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    4.9159   -3.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    3.7539   -4.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    2.8159   -3.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    3.4073   -5.8027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    6.0277   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    4.3457   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    5.6449   -4.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <External_ID>
AZ1023

> <First Sample Reg. Date>
12/4/02

> <SAU Gyr IC50 (µM)>
1.62

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1022
  -OEChem-02281814123D

 44 47  0     0  0  0  0  0  0999 V2000
   -0.5627    5.2377   -5.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    6.3948   -4.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    3.9957   -5.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    6.3429   -3.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -1.1303    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    3.9150   -3.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    5.0920   -3.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -1.8363    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -2.3286    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    2.7586   -3.1965 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -1.5266    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    4.7103   -1.5360 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.8302   -0.3962 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    5.2974   -6.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    7.3530   -5.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    3.0981   -5.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    7.2504   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8478   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -1.4941    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705   -2.8990    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -3.0111    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -1.6038    3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 19  2  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <External_ID>
AZ1022

> <First Sample Reg. Date>
11/26/02

> <SAU Gyr IC50 (µM)>
0.896

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>
3.6

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1026
  -OEChem-02281814123D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.1108    5.1293   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    4.1872   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    4.9163   -3.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    3.7544   -4.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    5.9094   -4.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    2.8162   -3.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    5.7043   -5.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    7.1296   -4.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    3.3737   -5.7968 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    6.0247   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    4.3449   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    7.8066   -5.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <External_ID>
AZ1026

> <First Sample Reg. Date>
12/4/02

> <SAU Gyr IC50 (µM)>
3.81

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1024
  -OEChem-02281814123D

 45 47  0     0  0  0  0  0  0999 V2000
   -0.1135    5.1276   -2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    4.1874   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    4.9125   -3.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    3.7505   -4.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    2.3076   -5.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8142   -3.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    3.5147   -5.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    6.0264   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    4.3478   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    5.6372   -4.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    2.2396   -6.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    1.4542   -5.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    2.3123   -5.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <External_ID>
AZ1024

> <First Sample Reg. Date>
12/4/02

> <SAU Gyr IC50 (µM)>
3.09

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1025
  -OEChem-02281814123D

 45 47  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278   -1.1305    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.6003    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -1.8377    2.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302   -2.3311    3.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040   -1.5272    2.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -1.8157   -0.2655 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -0.8479   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1456   -1.4972    3.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702   -2.9015    3.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -3.0140    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9741   -1.6048    3.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <External_ID>
AZ1025

> <First Sample Reg. Date>
12/4/02

> <SAU Gyr IC50 (µM)>
<0.112

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>32

> <Sau516  MIC (µM)>
>200

> <Mean Human Prot binding (% free)>
0.4

> <Mean LogD>
>3.84

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1019
  -OEChem-02281814123D

 48 50  0     0  0  0  0  0  0999 V2000
   -0.5790    4.7434   -2.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    4.8879   -3.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    3.8131   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    4.0846   -4.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    3.6705   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    4.2127   -5.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    3.1700   -3.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    2.7510   -0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    4.3565    0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    5.1526   -6.1335 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129    4.5648   -5.0875 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    3.0499   -5.9921 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543    5.3607   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    5.6107   -4.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    2.2142   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    2.6059    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <External_ID>
AZ1019

> <First Sample Reg. Date>
11/18/02

> <SAU Gyr IC50 (µM)>
30.9

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>3.18

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1029
  -OEChem-02281814123D

 48 50  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    7.3565   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    6.2549   -0.7553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    7.3673   -2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    7.9114    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    6.9843    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    8.0364   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    5.3680   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 18 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <External_ID>
AZ1029

> <First Sample Reg. Date>
12/4/02

> <SAU Gyr IC50 (µM)>
0.115

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1003
  -OEChem-02281814123D

 54 56  0     0  0  0  0  0  0999 V2000
   -0.8685    3.6630   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    4.8805   -3.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    3.8186   -1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    4.7451   -2.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    4.0723   -4.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    5.5919   -2.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    4.1903   -5.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997    5.7952   -4.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    6.1615   -3.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    3.5369    0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    3.1611   -3.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    6.3957   -1.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    5.3845   -3.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    5.5984   -4.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    4.9357   -5.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    3.2313   -5.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    4.4899   -6.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240    6.0041   -5.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636    4.7333   -4.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368    6.3586   -4.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638    5.9501   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    7.2225   -3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  3  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 27  2  0  0  0  0
 11 29  1  0  0  0  0
 12 26  1  0  0  0  0
 12 28  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 24 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <External_ID>
AZ1003

> <First Sample Reg. Date>
8/16/02

> <SAU Gyr IC50 (µM)>
7.14

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>3.66

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1028
  -OEChem-02281814123D

 48 50  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -3.8410    2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246   -4.3830    3.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5335   -4.1860    3.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0274   -4.1125    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4806   -1.8210    2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665   -2.0833    4.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <External_ID>
AZ1028

> <First Sample Reg. Date>
12/4/02

> <SAU Gyr IC50 (µM)>
0.0484

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>3.88

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1032
  -OEChem-02281814123D

 45 47  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <External_ID>
AZ1032

> <First Sample Reg. Date>
12/9/02

> <SAU Gyr IC50 (µM)>
0.0296

> <SAU Gyr Ki (µM)>
0.0194

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
6.25

> <Mean Human Prot binding (% free)>
<1.8

> <Mean LogD>
3.88

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1031
  -OEChem-02281814123D

 46 49  0     0  0  0  0  0  0999 V2000
    0.3266    4.1878   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    4.9139   -3.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    5.1287   -2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    3.7515   -4.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874    6.3220   -1.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    2.8145   -3.2820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    7.3017   -2.7097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    8.1996   -1.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    7.7768   -0.5719 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    6.6031   -0.6688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    3.4033   -5.8033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    4.3340   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    5.6339   -4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    6.0786    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  2  0  0  0  0
  8 24  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 19  2  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <External_ID>
AZ1031

> <First Sample Reg. Date>
12/4/02

> <SAU Gyr IC50 (µM)>
0.0683

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.5

> <Mean LogD>
2.41

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1037
  -OEChem-02281814123D

 41 43  0     0  0  0  0  0  0999 V2000
    0.1384    4.8815   -3.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    4.7456   -2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    4.0733   -4.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    3.8186   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    3.1616   -3.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    3.6630   -0.2180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    5.5979   -4.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    5.3691   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    4.1409   -4.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <External_ID>
AZ1037

> <First Sample Reg. Date>
1/9/03

> <SAU Gyr IC50 (µM)>
15

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1034
  -OEChem-02281814123D

 48 50  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753   -1.8160    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2916   -1.5430    2.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200   -1.5262    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -1.7117    4.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826   -1.6233   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -1.0885    0.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129   -2.1835    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818   -0.7901    4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   -1.9646    4.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -2.5296    4.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9991   -2.6161   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246   -0.8676   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469   -1.4578   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -0.8062   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <External_ID>
AZ1034

> <First Sample Reg. Date>
1/6/03

> <SAU Gyr IC50 (µM)>
3.01

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>3.42

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1033
  -OEChem-02281814123D

 48 50  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278   -1.1305    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.6003    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -1.8377    2.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415   -3.8441    2.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302   -2.3311    3.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040   -1.5272    2.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -1.8157   -0.2655 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -0.8479   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -4.3855    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5316   -4.1901    3.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0248   -4.1153    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4802   -1.8247    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665   -2.0868    4.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9741   -1.6048    3.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <External_ID>
AZ1033

> <First Sample Reg. Date>
1/6/03

> <SAU Gyr IC50 (µM)>
0.0513

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>
>4.77

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1027
  -OEChem-02281814123D

 52 55  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    8.4126    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    7.4446    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    7.3565   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    6.2549   -0.7553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    7.3673   -2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    9.4401    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902    8.2953    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    6.6758    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    7.8224    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258    7.6912   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    5.3680   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 21  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <External_ID>
AZ1027

> <First Sample Reg. Date>
12/4/02

> <SAU Gyr IC50 (µM)>
0.125

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1038
  -OEChem-02281814123D

 40 42  0     0  0  0  0  0  0999 V2000
    6.0273   -1.1303    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -1.8363    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    4.9947   -3.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    6.3022   -3.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -2.3286    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.9130   -3.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    2.7768   -3.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -1.5266    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    7.3662   -2.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    6.3416   -4.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    4.7202   -1.5584 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.8302   -0.3962 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8478   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -1.4941    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705   -2.8990    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -3.0111    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -1.6038    3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    7.2398   -5.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  2  0  0  0  0
  5 23  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
  1 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <External_ID>
AZ1038

> <First Sample Reg. Date>
1/10/03

> <SAU Gyr IC50 (µM)>
0.253

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1039
  -OEChem-02281814123D

 41 43  0     0  0  0  0  0  0999 V2000
    6.0273   -1.1303    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    5.0818   -3.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    3.9211   -3.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -1.8363    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    3.8771   -5.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -2.3286    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    2.7596   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -1.5266    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    4.8531   -5.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    2.6132   -5.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    4.7156   -1.5344 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.8302   -0.3962 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8478   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    6.0960   -3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -1.4941    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705   -2.8990    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -3.0111    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -1.6038    3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    2.5725   -6.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2 23  1  0  0  0  0
  3  6  2  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1039

> <First Sample Reg. Date>
1/10/03

> <SAU Gyr IC50 (µM)>
0.169

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
0.43

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1041
  -OEChem-02281814123D

 39 41  0     0  0  0  0  0  0999 V2000
   -0.2024    3.8413   -5.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -1.1303    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    5.0817   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    3.9215   -3.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -1.8363    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -2.3286    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    3.7759   -6.3032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7600   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -1.5266    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    4.7151   -1.5330 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.8302   -0.3962 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8478   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    6.0965   -3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -1.4941    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705   -2.8990    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -3.0111    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -1.6038    3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <External_ID>
AZ1041

> <First Sample Reg. Date>
1/22/03

> <SAU Gyr IC50 (µM)>
0.411

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1042
  -OEChem-02281814123D

 39 41  0     0  0  0  0  0  0999 V2000
    0.0196    6.3927   -3.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -1.1303    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404    3.9224   -3.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    5.0830   -3.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -1.8363    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -2.3286    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    7.4619   -3.9348 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7601   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -1.5266    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    4.7159   -1.5350 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.8302   -0.3962 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8478   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    3.8602   -4.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -1.4941    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705   -2.8990    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -3.0111    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -1.6038    3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <External_ID>
AZ1042

> <First Sample Reg. Date>
1/22/03

> <SAU Gyr IC50 (µM)>
0.559

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1043
  -OEChem-02281814123D

 40 42  0     0  0  0  0  0  0999 V2000
    6.0273   -1.1303    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -1.8363    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -2.3286    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    4.6415   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    3.0606   -3.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    4.2278   -3.6954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    4.9233   -2.6602 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -1.5266    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    4.1899   -1.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.8302   -0.3962 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8478   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -1.4941    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705   -2.8990    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -3.0111    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    5.2418    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    5.2402   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877    3.7747    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -1.6038    3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  2  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
  1 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 17 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <External_ID>
AZ1043

> <First Sample Reg. Date>
1/22/03

> <SAU Gyr IC50 (µM)>
4.66

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
27.33

> <Mean LogD>
1.77

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1040
  -OEChem-02281814123D

 42 44  0     0  0  0  0  0  0999 V2000
    6.0273   -1.1303    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    3.9215   -3.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    5.0819   -3.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -1.8363    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    6.4273   -3.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -2.3286    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7599   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -1.5266    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    6.6930   -4.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    7.3929   -2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    4.7154   -1.5338 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.8302   -0.3962 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8478   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    3.8638   -4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -1.4941    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705   -2.8990    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -3.0111    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -1.6038    3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420    5.9186   -5.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    7.6297   -5.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <External_ID>
AZ1040

> <First Sample Reg. Date>
1/13/03

> <SAU Gyr IC50 (µM)>
0.149

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
5.333

> <Mean LogD>
>3.32

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1044
  -OEChem-02281814123D

 45 47  0     0  0  0  0  0  0999 V2000
   -2.5240   -3.3752    2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -5.2380   -4.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -4.0136   -5.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582   -3.9270    3.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -3.1448    3.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -4.0168    4.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -3.8134   -4.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -2.5773    2.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -0.7311   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -2.8113    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -1.4654   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -3.4760   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -1.6947    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -4.5105    6.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -1.6793   -4.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -3.1393   -3.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -5.1066   -4.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -3.5383    4.5606 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -3.1108   -4.8160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -2.4838   -2.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -2.2354    1.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -2.4624    3.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -4.4220    3.0312 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -3.1677    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177   -6.2076   -5.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -3.7188   -6.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -0.1633   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0001    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -3.5721    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -2.3893   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -1.9144   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -0.7234   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -4.2065   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -4.0331   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -1.1463    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -5.5889    6.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -3.9895    6.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -4.3539    6.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -1.4294   -5.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -1.1849   -4.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -1.3699   -5.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -2.3797   -3.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -3.8601   -2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -3.4849    5.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -2.4177    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  2  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <External_ID>
AZ1044

> <First Sample Reg. Date>
1/22/03

> <SAU Gyr IC50 (µM)>
>7.42

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
19

> <Mean LogD>
2.15

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1046
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    6.7893   -0.6932 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967    6.9231   -2.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    7.9582   -0.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    6.3020   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    8.1511   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 21 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <External_ID>
AZ1046

> <First Sample Reg. Date>
1/24/03

> <SAU Gyr IC50 (µM)>
0.0605

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1035
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    6.0273   -1.1303    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -1.8363    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    4.9947   -3.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    6.3022   -3.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -2.3286    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    7.3637   -6.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    7.5821   -5.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.9130   -3.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    2.7768   -3.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -1.5266    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    7.3571   -2.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    6.3203   -4.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    4.7202   -1.5584 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.8302   -0.3962 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8478   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -1.4941    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705   -2.8990    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -3.0111    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    6.9217   -7.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    6.7022   -6.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160    8.3112   -7.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    8.0243   -4.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    8.2425   -5.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -1.6038    3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  2  0  0  0  0
  5 25  1  0  0  0  0
  6 18  2  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
  1 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <External_ID>
AZ1035

> <First Sample Reg. Date>
1/7/03

> <SAU Gyr IC50 (µM)>
0.236

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>3.11

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1030
  -OEChem-02281814123D

 54 56  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    8.2309    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    8.5749    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    7.3565   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    6.2549   -0.7553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    7.3673   -2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    9.2165    1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    7.7956    0.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    8.1377    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    8.5971    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    9.5935    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    7.9621   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    6.9322    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    5.3680   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 21  1  0  0  0  0
  9 30  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 20  1  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 19 29  1  0  0  0  0
 20 24  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <External_ID>
AZ1030

> <First Sample Reg. Date>
12/4/02

> <SAU Gyr IC50 (µM)>
0.137

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1045
  -OEChem-02281814123D

 47 49  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    7.5032   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    7.2202   -2.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    6.3639   -0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    7.4051    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    7.5738   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    8.4041   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <External_ID>
AZ1045

> <First Sample Reg. Date>
1/24/03

> <SAU Gyr IC50 (µM)>
0.328

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1047
  -OEChem-02281814123D

 44 46  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    7.2290   -2.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    6.3826   -0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    7.1908   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <External_ID>
AZ1047

> <First Sample Reg. Date>
1/24/03

> <SAU Gyr IC50 (µM)>
0.0209

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1048
  -OEChem-02281814123D

 47 49  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    7.9257   -0.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    6.7734   -0.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    6.9577   -2.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    8.3734    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    8.5518   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    6.2519   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 21 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <External_ID>
AZ1048

> <First Sample Reg. Date>
1/24/03

> <SAU Gyr IC50 (µM)>
0.0843

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
6

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1036
  -OEChem-02281814123D

 47 49  0     0  0  0  0  0  0999 V2000
    6.0273   -1.1303    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    5.0818   -3.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    3.9211   -3.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -1.8363    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    3.8771   -5.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -2.3286    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.9554   -7.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    2.4249   -7.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    2.7596   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -1.5266    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    4.8679   -5.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    2.5993   -5.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    4.7156   -1.5344 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.8302   -0.3962 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8478   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    6.0960   -3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -1.4941    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705   -2.8990    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -3.0111    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    0.5836   -7.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    0.3658   -6.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    0.7885   -8.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    2.7903   -7.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    3.0123   -7.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -1.6038    3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <External_ID>
AZ1036

> <First Sample Reg. Date>
1/7/03

> <SAU Gyr IC50 (µM)>
0.363

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
3.16

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1052
  -OEChem-02281814123D

 51 54  0     0  0  0  0  0  0999 V2000
    1.2264   -4.7271   -7.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -3.8249   -7.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -4.4836   -6.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -1.3181   -5.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558   -4.4533    2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -2.3811   -6.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -2.6481   -6.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838   -3.3031   -5.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250   -5.3898    2.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -1.6098   -4.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -4.5360    2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755   -6.0161    3.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -0.8275   -3.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -3.7638    2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -2.7589   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -0.6591    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -2.7898   -1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -0.7318   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -2.0319    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -7.0693    4.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -1.7177   -7.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -2.8091   -4.9232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -5.4890    3.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -1.4332   -2.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.8414    1.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    0.3174   -3.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -3.9894    2.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -2.1552   -8.1584 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -0.4730   -7.6139 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -1.5266   -6.0808 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2586   -5.6732    2.6628 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -5.6348   -8.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -4.0462   -8.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -5.1865   -6.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -0.4351   -4.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -3.7896    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -3.7825   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -2.2349   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.0009   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -0.1982    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -3.2671   -2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -3.3874   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -1.2808   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    0.2790   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -1.8925    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -8.0729    4.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -6.9825    5.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437   -7.0199    5.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -3.2681   -4.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -5.7622    4.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -2.7539    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 26  2  0  0  0  0
 14 25  1  0  0  0  0
 14 27  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <External_ID>
AZ1052

> <First Sample Reg. Date>
2/3/03

> <SAU Gyr IC50 (µM)>
0.858

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1050
  -OEChem-02281814123D

 49 52  0     0  0  0  0  0  0999 V2000
    3.2822   -3.8075   -2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -5.9547   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    5.2526    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -5.1478   -2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    5.8996    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553    4.0783    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    5.1009    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -5.3776   -2.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -5.6988   -2.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    3.0556   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    5.2688    4.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    1.3234    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -4.0797   -2.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -6.9324   -3.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -6.9553   -2.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098   -5.7602   -2.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    3.9964    1.9823 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281   -4.9766   -2.4981 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    3.4271   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -6.2967   -3.3000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    7.5411    1.9943 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -3.1578   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -7.0045   -3.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    5.6028   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8011    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -0.2173   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    0.9566   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -2.3568   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -1.1475   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -0.5371   -3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.4095   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    1.2105   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    5.8051    4.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593    4.3001    4.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    5.8358    4.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.9874    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    2.1556    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.5006    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    3.2381    2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376   -4.0001   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  2  0  0  0  0
  8 25  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <External_ID>
AZ1050

> <First Sample Reg. Date>
1/28/03

> <SAU Gyr IC50 (µM)>
12.8

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1054
  -OEChem-02281814123D

 44 46  0     0  0  0  0  0  0999 V2000
    1.0183    0.0144   -4.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -0.0147   -6.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -2.4639    5.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.3770   -5.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -1.7716    5.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -1.9745    3.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -0.8801    5.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.7343   -3.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.7623   -5.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    1.1631   -6.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.3731    2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.0510   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.7010   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.2538   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -1.8985   -2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -1.9457    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    0.0931    5.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -1.1335   -4.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -1.0121    3.9527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -1.0917   -2.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    1.5284   -5.9939 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    1.5146   -7.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -3.2328    2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.6538    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2899   -6.2759 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -2.0654    7.8364 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.3109   -4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    0.2579   -7.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -3.2363    5.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0002   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -1.2497    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -2.3679   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -0.6812   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -2.2547   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -0.5217   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.6100   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -2.9594   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -2.9996    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -0.3612    5.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    0.9767    5.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.4788    6.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -0.4813    3.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    1.2402   -5.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    2.0767   -6.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <External_ID>
AZ1054

> <First Sample Reg. Date>
2/7/03

> <SAU Gyr IC50 (µM)>
0.0381

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
2.667

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1055
  -OEChem-02281814123D

 54 56  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917   -1.5430    2.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751   -1.8166    1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196   -1.5272    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496   -2.3206    2.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774   -1.6216   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   -0.3811    4.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043   -1.7095    4.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243   -1.0890    0.5865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745   -3.4221    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6189   -1.9628    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116   -1.9837    3.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9923   -2.6138   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -0.8651   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1420   -1.4549   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946    0.1436    4.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -0.5402    6.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    0.2749    4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -2.2055    4.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -2.3845    4.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -0.8042   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 21  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 23  1  0  0  0  0
 16 25  1  0  0  0  0
 19 20  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <External_ID>
AZ1055

> <First Sample Reg. Date>
2/19/03

> <SAU Gyr IC50 (µM)>
15

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1053
  -OEChem-02281814123D

 42 44  0     0  0  0  0  0  0999 V2000
    6.0273   -1.1303    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    5.0818   -3.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    3.9211   -3.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -1.8363    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    3.8771   -5.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -2.3286    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    2.7596   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044   -1.5266    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624    2.6347   -5.8580 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    4.9112   -5.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    4.7156   -1.5344 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.8302   -0.3962 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8478   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    6.0960   -3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -1.4941    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705   -2.8990    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -3.0111    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -1.6038    3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    1.8047   -5.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    2.5382   -6.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2 23  1  0  0  0  0
  3  6  2  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <External_ID>
AZ1053

> <First Sample Reg. Date>
2/6/03

> <SAU Gyr IC50 (µM)>
0.41

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1049
  -OEChem-02281814123D

 48 50  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   -4.4803    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1557   -4.7133    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330   -5.4241    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7158   -3.9141   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9032   -3.4601    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4087   -4.3232    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <External_ID>
AZ1049

> <First Sample Reg. Date>
1/24/03

> <SAU Gyr IC50 (µM)>
0.0291

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1056
  -OEChem-02281814123D

 48 50  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2916   -1.5430    2.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753   -1.8159    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201   -1.5261    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964   -1.7036    4.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757   -1.6185   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247   -1.0884    0.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9319   -2.3939    2.6607 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590   -0.7789    4.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523   -1.9541    4.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143   -2.5194    4.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -2.6102   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8099   -0.8613   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.4514   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -0.8040   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <External_ID>
AZ1056

> <First Sample Reg. Date>
2/19/03

> <SAU Gyr IC50 (µM)>
0.213

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1051
  -OEChem-02281814123D

 49 52  0     0  0  0  0  0  0999 V2000
    0.3267    4.1875   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    4.9155   -3.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    5.1293   -2.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    3.7533   -4.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    6.3171   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    8.5176    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    2.8155   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309    7.2704   -2.8394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    6.5895   -0.6894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    8.2101   -2.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    7.7679   -0.8324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    3.4063   -5.8028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    4.3327   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    5.6362   -4.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    9.1842    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    9.0951    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    7.8260    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  2  0  0  0  0
  8 25  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 24  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 23 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <External_ID>
AZ1051

> <First Sample Reg. Date>
1/28/03

> <SAU Gyr IC50 (µM)>
0.982

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1057
  -OEChem-02281814123D

 49 51  0     0  0  0  0  0  0999 V2000
    8.7149   -2.3023    2.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751   -1.8166    1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918   -1.5430    2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194   -1.5272    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -1.7078    4.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722   -1.6193   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245   -2.6978    2.9210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241   -1.0890    0.5864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649   -0.7853    4.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555   -1.9574    4.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168   -2.5260    4.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849   -2.6108   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042   -0.8618   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371   -1.4522   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633   -0.8045   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  3  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 25  1  0  0  0  0
 12 27  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <External_ID>
AZ1057

> <First Sample Reg. Date>
2/19/03

> <SAU Gyr IC50 (µM)>
0.194

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1059
  -OEChem-02281814123D

 45 47  0     0  0  0  0  0  0999 V2000
    1.0718   -1.3183   -5.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558   -4.4533    2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -2.3814   -6.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250   -5.3898    2.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -1.6098   -4.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -4.5360    2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -3.2900   -5.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755   -6.0161    3.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -0.8275   -3.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -3.7638    2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -2.7589   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -0.6591    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -2.7898   -1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -0.7318   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -2.0319    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -4.5754   -6.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -7.0693    4.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -2.8104   -4.9244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -5.4890    3.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -1.4332   -2.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.8414    1.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    0.3174   -3.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -3.9894    2.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -2.4711   -7.1906 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2586   -5.6732    2.6628 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.4350   -4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -3.7896    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -3.7825   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -2.2349   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.0009   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -0.1982    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -3.2671   -2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -3.3874   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -1.2808   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    0.2790   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -1.8925    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -5.4132   -6.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -4.7877   -6.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -4.5877   -7.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -8.0729    4.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -6.9825    5.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437   -7.0199    5.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -3.2724   -4.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -5.7622    4.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -2.7539    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 24  1  0  0  0  0
  4  8  2  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <External_ID>
AZ1059

> <First Sample Reg. Date>
2/21/03

> <SAU Gyr IC50 (µM)>
1.23

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1058
  -OEChem-02281814123D

 45 48  0     0  0  0  0  0  0999 V2000
    1.0181    0.0144   -4.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -0.0155   -6.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -2.4639    5.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.3766   -5.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -1.7716    5.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -1.9745    3.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -0.8801    5.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.7343   -3.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.7631   -5.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    1.1570   -6.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.3731    2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.0510   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.7010   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.2538   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -1.8985   -2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -1.9457    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    0.0931    5.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -1.1339   -4.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    1.5794   -7.8497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    2.2758   -8.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202    2.2796   -7.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -1.0121    3.9527 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    1.5795   -6.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -1.0917   -2.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -3.2328    2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.6538    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.2906   -6.2765 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -2.0654    7.8364 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    0.3096   -4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    0.2557   -7.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -3.2363    5.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0002   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -1.2497    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -2.3679   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -0.6812   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -2.2547   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -0.5217   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.6100   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -2.9594   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -2.9996    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -0.3612    5.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    0.9767    5.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.4788    6.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -0.4813    3.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    1.4422   -5.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  2  0  0  0  0
  8 24  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 19  2  0  0  0  0
 10 23  1  0  0  0  0
 11 25  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1058

> <First Sample Reg. Date>
2/21/03

> <SAU Gyr IC50 (µM)>
0.0224

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1060
  -OEChem-02281814123D

 45 47  0     0  0  0  0  0  0999 V2000
    0.2365    3.9215   -3.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    5.0819   -3.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    6.4273   -3.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1168   -4.4803    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7599   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    6.6930   -4.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    7.3929   -2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    4.7154   -1.5338 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    3.8638   -4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556   -4.7132    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328   -5.4241    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157   -3.9140   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9029   -3.4604    2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4084   -4.3236    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420    5.9186   -5.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    7.6297   -5.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 20  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <External_ID>
AZ1060

> <First Sample Reg. Date>
2/24/03

> <SAU Gyr IC50 (µM)>
0.0341

> <SAU Gyr Ki (µM)>
0.0194

> <Sau516 MIC (µg/ml)>
>32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0.3

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1064
  -OEChem-02281814123D

 49 51  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    8.2504    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    6.7732   -0.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    6.9592   -2.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    7.9403   -0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    9.1542    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    8.4024    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    7.4179    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    6.2873   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 18 26  1  0  0  0  0
 22 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <External_ID>
AZ1064

> <First Sample Reg. Date>
3/3/03

> <SAU Gyr IC50 (µM)>
0.0165

> <SAU Gyr Ki (µM)>
0.0217

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1066
  -OEChem-02281814123D

 51 53  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    8.7249   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    7.4946   -1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    7.4782   -1.6785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    6.2792   -1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    8.7432   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    8.8236   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    9.5767   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    7.8022   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    6.4985   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    8.1958   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 23  1  0  0  0  0
 11 26  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <External_ID>
AZ1066

> <First Sample Reg. Date>
3/3/03

> <SAU Gyr IC50 (µM)>
<0.809

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0.6667

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1067
  -OEChem-02281814123D

 51 53  0     0  0  0  0  0  0999 V2000
    6.0999   -1.6994    4.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972   -1.5438    2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768   -1.8147    1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2136   -1.5228    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364   -2.3039    2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0624   -1.6122   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1386   -1.9488    3.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392   -1.8261    5.2690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173   -1.0859    0.5833 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412   -2.9997    1.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751   -2.6031   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915   -0.8539   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1282   -1.4442   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -2.6794    4.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7738   -0.9586    4.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314   -1.9015    4.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -0.8007   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  3  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 22  2  0  0  0  0
  9 24  1  0  0  0  0
 10 22  1  0  0  0  0
 10 30  1  0  0  0  0
 11 20  1  0  0  0  0
 11 27  2  0  0  0  0
 12 25  1  0  0  0  0
 12 28  2  0  0  0  0
 13 26  1  0  0  0  0
 13 29  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 24  1  0  0  0  0
 18 26  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <External_ID>
AZ1067

> <First Sample Reg. Date>
3/4/03

> <SAU Gyr IC50 (µM)>
3.19

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1061
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    4.9947   -3.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    6.3022   -3.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    7.3637   -6.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    7.5821   -5.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.9130   -3.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    2.7768   -3.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    7.3571   -2.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    6.3203   -4.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    4.7202   -1.5584 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    6.9217   -7.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    6.7022   -6.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160    8.3112   -7.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    8.0243   -4.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    8.2425   -5.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 26  1  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  2  0  0  0  0
  5 25  1  0  0  0  0
  6 18  2  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <External_ID>
AZ1061

> <First Sample Reg. Date>
2/26/03

> <SAU Gyr IC50 (µM)>
0.0656

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1065
  -OEChem-02281814123D

 56 59  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    6.3444   -1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    7.5621   -1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    8.6740   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    8.8478   -2.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    9.9065   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.4713   -1.6810 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    6.2722   -1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    9.9812   -1.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    6.6980   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    7.5696   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    8.7394   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    8.5915   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119    8.9737   -2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    8.8284   -3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298    9.8942   -2.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   10.8118   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1964   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 29  1  0  0  0  0
 19 29  1  0  0  0  0
 20 26  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <External_ID>
AZ1065

> <First Sample Reg. Date>
3/3/03

> <SAU Gyr IC50 (µM)>
1.46

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1069
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    8.3871   -1.7958   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -1.1302    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365   -1.6001    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185   -1.8378    2.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5293   -2.3319    3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2434   -1.9551   -0.8071 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -1.5274    2.8099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6204   -0.8474   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1442   -1.4980    3.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -2.9013    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1938   -3.0152    2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -1.6054    3.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  3  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 27  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 24  1  0  0  0  0
 12 26  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 22  1  0  0  0  0
 17 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <External_ID>
AZ1069

> <First Sample Reg. Date>
12/19/02

> <SAU Gyr IC50 (µM)>
<0.122

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
2

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1068
  -OEChem-02281814123D

 49 51  0     0  0  0  0  0  0999 V2000
    6.1122   -1.7014    4.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765   -1.8154    1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968   -1.5437    2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -1.5241    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8517   -0.3292   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0701   -1.6183   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617   -1.8298    5.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -1.0867    0.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4177   -2.1835    2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1712    0.5235   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311   -0.4072   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5469   -0.1132    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -2.4515   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -1.8649   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520   -0.8020   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  3  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 25  1  0  0  0  0
 12 27  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <External_ID>
AZ1068

> <First Sample Reg. Date>
3/4/03

> <SAU Gyr IC50 (µM)>
0.979

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1062
  -OEChem-02281814123D

 60 63  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    6.3360   -1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    7.5273   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    8.7161   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    8.1631   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    9.3125   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   10.0743    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4589   -1.6875 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    9.4648   -0.2668 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    6.3245   -1.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    0.4569   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    0.4884   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    3.5975    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    2.4239   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    8.1292   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    6.5368   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    8.5618   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    9.4026   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756    7.4809    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    8.2878   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   10.2898    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    8.6709    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1964   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   11.0414    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   10.2269    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    9.4266    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  2  0  0  0  0
 11 28  1  0  0  0  0
 11 30  2  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 22 27  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <External_ID>
AZ1062

> <First Sample Reg. Date>
3/3/03

> <SAU Gyr IC50 (µM)>
2.26

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1070
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    4.1843   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0846   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7713   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764    8.3004   -2.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9092   -3.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    6.6290   -0.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    7.0659   -3.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.5084   -5.7859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3538   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    8.8048   -3.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    8.9357   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    8.0891   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <External_ID>
AZ1070

> <First Sample Reg. Date>
12/19/02

> <SAU Gyr IC50 (µM)>
1.33

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1073
  -OEChem-02281814123D

 42 44  0     0  0  0  0  0  0999 V2000
    0.2365    3.9215   -3.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    5.0819   -3.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    6.4273   -3.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7599   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    6.6930   -4.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    7.3929   -2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    4.7154   -1.5338 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    3.8638   -4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420    5.9186   -5.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    7.6297   -5.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
  1 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <External_ID>
AZ1073

> <First Sample Reg. Date>
3/11/03

> <SAU Gyr IC50 (µM)>
0.0421

> <SAU Gyr Ki (µM)>
0.0269

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1075
  -OEChem-02281814123D

 46 49  0     0  0  0  0  0  0999 V2000
    0.3266    4.1878   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    4.9139   -3.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    5.1287   -2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    3.7515   -4.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874    6.3220   -1.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    2.8145   -3.2820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    7.3017   -2.7097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    8.1996   -1.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    7.7768   -0.5719 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    6.6031   -0.6688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    3.4033   -5.8033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    4.3340   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    5.6339   -4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    6.0786    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 27  1  0  0  0  0
  5  7  2  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  2  0  0  0  0
  8 24  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 19  2  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <External_ID>
AZ1075

> <First Sample Reg. Date>
3/11/03

> <SAU Gyr IC50 (µM)>
0.0265

> <SAU Gyr Ki (µM)>
0.0149

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1071
  -OEChem-02281814123D

 49 51  0     0  0  0  0  0  0999 V2000
    6.0899   -1.6943    4.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2977   -1.5439    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768   -1.8150    1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2128   -1.5231    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654   -0.4617   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -1.6123   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -1.8166    5.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165   -1.0860    0.5829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0893   -2.4537    2.6997 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5524    0.5058   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6375   -0.5211   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734   -0.4855    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6180   -2.5679   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431   -1.6247   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.8009   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  3  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 25  1  0  0  0  0
 12 27  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <External_ID>
AZ1071

> <First Sample Reg. Date>
3/7/03

> <SAU Gyr IC50 (µM)>
0.0949

> <SAU Gyr Ki (µM)>
0.0539

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1063
  -OEChem-02281814123D

 53 55  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    7.6357    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    8.9554    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    6.7860   -0.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    7.9442   -0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    6.9221   -2.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    6.8790    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    8.5352    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    7.2539    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    9.1780   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    8.5948    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    9.8761    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    6.2727   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 28  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  2  0  0  0  0
 11 24  1  0  0  0  0
 11 27  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 25  1  0  0  0  0
 23 25  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <External_ID>
AZ1063

> <First Sample Reg. Date>
3/3/03

> <SAU Gyr IC50 (µM)>
0.186

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1074
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    6.0899   -1.6943    4.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2977   -1.5439    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768   -1.8150    1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2128   -1.5231    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -1.6123   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -1.8166    5.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165   -1.0860    0.5829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0893   -2.4537    2.6997 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706   -2.6031   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868   -0.8538   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1254   -1.4446   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.8009   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  3  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 27  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 24  1  0  0  0  0
 12 26  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 22  1  0  0  0  0
 17 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <External_ID>
AZ1074

> <First Sample Reg. Date>
3/11/03

> <SAU Gyr IC50 (µM)>
0.0959

> <SAU Gyr Ki (µM)>
0.0466

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1072
  -OEChem-02281814123D

 57 59  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917   -1.5430    2.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751   -1.8166    1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196   -1.5272    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774   -1.6216   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   -0.3811    4.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665   -3.8125    2.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043   -1.7095    4.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496   -2.3206    2.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243   -1.0890    0.5865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9923   -2.6138   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -0.8651   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1420   -1.4549   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946    0.1436    4.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -0.5402    6.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    0.2749    4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333   -4.4043    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8883   -4.1706    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362   -4.0054    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -2.2055    4.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -2.3845    4.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109   -1.7613    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045   -2.1524    3.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -0.8042   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 22  1  0  0  0  0
  9 29  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <External_ID>
AZ1072

> <First Sample Reg. Date>
3/11/03

> <SAU Gyr IC50 (µM)>
9.7

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1076
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    6.1122   -1.7014    4.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765   -1.8154    1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968   -1.5437    2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -1.5241    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0701   -1.6183   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617   -1.8298    5.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -1.0867    0.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4177   -2.1835    2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853   -2.6105   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068   -0.8618   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1354   -1.4516   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520   -0.8020   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  3  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 27  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 24  1  0  0  0  0
 12 26  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 22  1  0  0  0  0
 17 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <External_ID>
AZ1076

> <First Sample Reg. Date>
3/11/03

> <SAU Gyr IC50 (µM)>
1.19

> <SAU Gyr Ki (µM)>
0.747

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.667

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1081
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    1.0225    3.4658   -5.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    4.9169   -3.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    4.1874   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    3.7547   -4.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    5.1298   -2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    6.3333   -1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    3.2307   -6.6397 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.8163   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    6.4957   -0.5981 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    7.1839   -2.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    5.6416   -4.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    4.3364   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    5.7806    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    7.3139   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  3  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 24  1  0  0  0  0
 12 26  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 22  1  0  0  0  0
 17 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <External_ID>
AZ1081

> <First Sample Reg. Date>
4/7/03

> <SAU Gyr IC50 (µM)>
0.0467

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1078
  -OEChem-02281814123D

 47 50  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    7.6160   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    7.3012   -2.6729 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    8.1252   -1.7294 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    8.0955    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    6.4271   -0.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    9.0049   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 28  1  0  0  0  0
  5  7  2  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  2  0  0  0  0
  8 23  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  2  0  0  0  0
 10 27  1  0  0  0  0
 11 22  1  0  0  0  0
 11 25  2  0  0  0  0
 11 27  1  0  0  0  0
 12 24  1  0  0  0  0
 12 26  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 20 22  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <External_ID>
AZ1078

> <First Sample Reg. Date>
3/25/03

> <SAU Gyr IC50 (µM)>
0.0509

> <SAU Gyr Ki (µM)>
0.0478

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1079
  -OEChem-02281814123D

 46 49  0     0  0  0  0  0  0999 V2000
    0.3267    4.1875   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    4.9155   -3.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    8.1399   -2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    5.1293   -2.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    3.7533   -4.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    6.3171   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    7.2614   -2.8543 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    2.8155   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    6.5713   -0.6831 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    7.8054   -0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    3.4063   -5.8028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    4.3327   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    5.6362   -4.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    9.0740   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  2  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  2  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 29  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 21 26  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 22 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <External_ID>
AZ1079

> <First Sample Reg. Date>
4/1/03

> <SAU Gyr IC50 (µM)>
0.578

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>
4.37

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1082
  -OEChem-02281814123D

 43 45  0     0  0  0  0  0  0999 V2000
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    4.1843   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0846   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7713   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9092   -3.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    6.6460   -0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    7.0767   -3.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.5084   -5.7859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3538   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    7.9051   -2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  2  0  0  0  0
  9 24  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <External_ID>
AZ1082

> <First Sample Reg. Date>
4/14/03

> <SAU Gyr IC50 (µM)>
0.082

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
3

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1083
  -OEChem-02281814123D

 43 45  0     0  0  0  0  0  0999 V2000
    0.3288    4.1843   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0846   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7713   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9092   -3.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    6.6460   -0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    7.0767   -3.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.5084   -5.7859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3538   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    7.9051   -2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 22  2  0  0  0  0
  9 24  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
  1 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <External_ID>
AZ1083

> <First Sample Reg. Date>
4/14/03

> <SAU Gyr IC50 (µM)>
0.0144

> <SAU Gyr Ki (µM)>
0.0103

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1080
  -OEChem-02281814123D

 45 48  0     0  0  0  0  0  0999 V2000
    1.0185    0.0144   -4.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -0.0163   -6.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    2.2137   -7.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    0.3762   -5.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.7402    4.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -0.8752    5.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -1.9745    3.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -2.1880    5.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.7343   -3.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.7638   -5.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    1.1527   -6.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.3731    2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.0510   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.7010   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.2538   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -1.8985   -2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -1.9457    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -2.8959    6.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.5553   -6.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.1342   -4.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    1.5269   -7.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -2.8468    4.6300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -1.0917   -2.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -3.2328    2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    2.2455   -8.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.6538    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    0.6930    3.8105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    0.3616    6.7915 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -1.2923   -6.2787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.3093   -4.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    0.2540   -7.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    2.7221   -7.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0002   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -1.2497    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -2.3679   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -0.6812   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -2.2547   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -0.5217   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.6100   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -2.9594   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -2.9996    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -3.3217    7.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -3.7222    6.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110   -2.2288    7.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -3.8260    4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  2  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  2  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 29  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 17 26  1  0  0  0  0
 21 25  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <External_ID>
AZ1080

> <First Sample Reg. Date>
4/1/03

> <SAU Gyr IC50 (µM)>
0.376

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1086
  -OEChem-02281814123D

 41 43  0     0  0  0  0  0  0999 V2000
   -0.1108    5.1292   -2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    4.1873   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    4.9159   -3.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    3.7539   -4.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    2.8159   -3.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    3.4073   -5.8027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    6.0277   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    4.3457   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    5.6449   -4.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <External_ID>
AZ1086

> <First Sample Reg. Date>
5/1/03

> <SAU Gyr IC50 (µM)>
<0.898

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1077
  -OEChem-02281814123D

 45 48  0     0  0  0  0  0  0999 V2000
    1.0181    0.0144   -4.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -0.0155   -6.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.3766   -5.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.7402    4.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -0.8752    5.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -1.9745    3.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -2.1880    5.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.7343   -3.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.7631   -5.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    1.1570   -6.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.3731    2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.0510   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.7010   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.2538   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -1.8985   -2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -1.9457    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -2.8959    6.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -1.1339   -4.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    1.5794   -7.8497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    2.2758   -8.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202    2.2796   -7.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -2.8468    4.6300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    1.5795   -6.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -1.0917   -2.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -3.2328    2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.6538    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    0.6930    3.8105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    0.3616    6.7915 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.2906   -6.2765 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    0.3096   -4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    0.2557   -7.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0002   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -1.2497    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -2.3679   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -0.6812   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -2.2547   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -0.5217   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.6100   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -2.9594   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -2.9996    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -3.3217    7.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -3.7222    6.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110   -2.2288    7.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -3.8260    4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    1.4422   -5.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 27  1  0  0  0  0
  5  7  2  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  2  0  0  0  0
  8 24  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 19  2  0  0  0  0
 10 23  1  0  0  0  0
 11 25  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1077

> <First Sample Reg. Date>
3/25/03

> <SAU Gyr IC50 (µM)>
0.0137

> <SAU Gyr Ki (µM)>
0.00692

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1088
  -OEChem-02281814123D

 43 45  0     0  0  0  0  0  0999 V2000
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    3.5408   -4.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    5.1821   -2.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    1.7395   -5.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    2.5849   -3.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    4.3397   -1.5739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    4.8560   -3.7775 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    3.1312   -5.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    6.8367   -2.1123 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.5433   -6.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796    1.1893   -4.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    1.4224   -5.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 24  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  5 20  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 23  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <External_ID>
AZ1088

> <First Sample Reg. Date>
5/5/03

> <SAU Gyr IC50 (µM)>
1.89

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<1.7

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1085
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    0.3288    4.1843   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0846   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7713   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764    8.3004   -2.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9092   -3.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    6.6290   -0.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    7.0659   -3.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.5084   -5.7859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3538   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    8.8048   -3.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    8.9357   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    8.0891   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 25  1  0  0  0  0
  1 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <External_ID>
AZ1085

> <First Sample Reg. Date>
4/29/03

> <SAU Gyr IC50 (µM)>
0.217

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1084
  -OEChem-02281814123D

 48 50  0     0  0  0  0  0  0999 V2000
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    4.1843   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0846   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7713   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    9.0748   -3.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9092   -3.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    7.1513   -3.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351    6.5932   -0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    8.3329   -2.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.5084   -5.7859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3538   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    9.9966   -3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    8.4728   -4.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    9.3229   -4.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566    6.9321   -4.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
 17 26  1  0  0  0  0
 22 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <External_ID>
AZ1084

> <First Sample Reg. Date>
4/14/03

> <SAU Gyr IC50 (µM)>
0.0793

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1093
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    6.2431   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    7.4190   -2.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229    6.4771    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    5.2570   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    6.9552   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <External_ID>
AZ1093

> <First Sample Reg. Date>
5/13/03

> <SAU Gyr IC50 (µM)>
0.298

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1087
  -OEChem-02281814123D

 47 49  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    6.6454   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    7.0760   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    1.6195   -7.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    2.0949   -5.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428    1.1781   -5.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    7.9042   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 26  1  0  0  0  0
  1 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <External_ID>
AZ1087

> <First Sample Reg. Date>
5/2/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00764

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
0.96

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1090
  -OEChem-02281814123D

 49 51  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    8.2504    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    6.7732   -0.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    6.9592   -2.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    7.9403   -0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    9.1542    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    8.4024    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    7.4179    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    6.2873   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 27  1  0  0  0  0
  5  7  2  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 18 26  1  0  0  0  0
 22 26  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <External_ID>
AZ1090

> <First Sample Reg. Date>
5/6/03

> <SAU Gyr IC50 (µM)>
0.0118

> <SAU Gyr Ki (µM)>
0.0153

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>
3.95

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1089
  -OEChem-02281814123D

 47 49  0     0  0  0  0  0  0999 V2000
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    6.6454   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    7.0760   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    1.6195   -7.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    2.0949   -5.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428    1.1781   -5.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    7.9042   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <External_ID>
AZ1089

> <First Sample Reg. Date>
5/5/03

> <SAU Gyr IC50 (µM)>
0.066

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.5

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1091
  -OEChem-02281814123D

 52 54  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    9.0736   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    7.1506   -3.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    6.5926   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    8.3319   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    9.9952   -3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    8.4713   -4.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    9.3221   -4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    1.6195   -7.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    2.0949   -5.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428    1.1781   -5.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    6.9314   -4.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 23 27  1  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <External_ID>
AZ1091

> <First Sample Reg. Date>
5/9/03

> <SAU Gyr IC50 (µM)>
0.0212

> <SAU Gyr Ki (µM)>
0.0144

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>
4.05

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1096
  -OEChem-02281814123D

 44 46  0     0  0  0  0  0  0999 V2000
    0.3288    4.1843   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0846   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7713   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9092   -3.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    7.1762   -3.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    6.5826   -0.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.5084   -5.7859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3538   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    6.9353   -4.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    8.0454   -2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
  1 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <External_ID>
AZ1096

> <First Sample Reg. Date>
5/13/03

> <SAU Gyr IC50 (µM)>
0.0528

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<1.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1094
  -OEChem-02281814123D

 52 54  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    7.3332   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424    4.5757   -1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    6.2047   -1.2557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    7.4267   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    4.9673   -0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1964   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    7.6380   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    8.1792   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    7.0625    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    3.6147   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    4.4953   -2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    5.3315   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 23  1  0  0  0  0
 11 26  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 27  1  0  0  0  0
 24 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <External_ID>
AZ1094

> <First Sample Reg. Date>
5/13/03

> <SAU Gyr IC50 (µM)>
0.328

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1095
  -OEChem-02281814123D

 44 46  0     0  0  0  0  0  0999 V2000
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    4.1843   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0846   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7713   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9092   -3.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    7.1762   -3.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    6.5826   -0.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.5084   -5.7859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3538   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    6.9353   -4.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    8.0454   -2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <External_ID>
AZ1095

> <First Sample Reg. Date>
5/13/03

> <SAU Gyr IC50 (µM)>
0.177

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1098
  -OEChem-02281814123D

 45 47  0     0  0  0  0  0  0999 V2000
    6.0277   -1.1304    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372   -1.5991    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189   -1.8358    2.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5366   -2.3276    3.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -1.5261    2.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    6.4962   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    7.1814   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -0.8493   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329   -1.7463    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1534   -1.4932    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1848   -2.9008    3.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002   -3.0082    2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740   -1.6059    3.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    5.7821    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    7.3144   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <External_ID>
AZ1098

> <First Sample Reg. Date>
5/15/03

> <SAU Gyr IC50 (µM)>
6.86

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
2.833

> <Mean LogD>
2.64

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1102
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    6.2431   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    7.4190   -2.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229    6.4771    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    5.2570   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    6.9552   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <External_ID>
AZ1102

> <First Sample Reg. Date>
5/23/03

> <SAU Gyr IC50 (µM)>
0.565

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1101
  -OEChem-02281814123D

 48 50  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248    6.2879   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    7.4407   -2.6732 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    8.4942   -2.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    6.5413    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    6.9979   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    5.2851   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    9.2097   -2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  2  0  0  0  0
  8 22  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 23  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 20 25  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <External_ID>
AZ1101

> <First Sample Reg. Date>
5/21/03

> <SAU Gyr IC50 (µM)>
0.355

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1097
  -OEChem-02281814123D

 54 56  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0847   -2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    9.0750   -3.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    4.3226   -6.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9094   -3.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    7.1514   -3.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351    6.5932   -0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    4.1989   -6.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    2.0805   -6.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    8.3330   -2.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.5061   -5.8025 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    4.3536   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    9.9967   -3.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    8.4731   -4.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    9.3231   -4.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    4.1884   -7.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    3.8700   -6.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    5.3821   -6.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566    6.9323   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 23 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  2  0  0  0  0
  1 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <External_ID>
AZ1097

> <First Sample Reg. Date>
5/14/03

> <SAU Gyr IC50 (µM)>
0.0109

> <SAU Gyr Ki (µM)>
0.0105

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
2.933

> <Mean LogD>
2.18

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1092
  -OEChem-02281814123D

 59 62  0     0  0  0  0  0  0999 V2000
    1.4999   -1.8145    3.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600   -6.4731    7.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -7.3312    7.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -0.9003    2.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -7.1872    7.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -8.5437    8.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -2.9448    3.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -2.2092    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    0.3268    2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -6.7523    7.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -6.1726    4.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -4.3478    6.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -5.3020    3.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -3.5003    5.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.8331   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -3.6362   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -1.7144   -2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -3.4216   -1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -5.8490    6.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326   -9.7996    8.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    2.3410    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -1.0662    1.1626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -3.1755    1.8876 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912   -8.4446    8.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -3.8819    4.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -2.4147   -0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -6.3251    6.4676 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    0.6420    3.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -6.7729    8.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -2.9779   -2.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    1.1002    1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506   -4.8568    6.9919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4052   -6.9315    7.5617 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -1.6523    4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767   -6.0043    4.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -7.2306    4.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -4.1011    7.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -4.0777    6.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -5.5679    3.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -5.5035    2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -2.4435    5.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -3.6252    5.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -0.8415   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -2.4849   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -4.4625   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -3.9177    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -1.3917   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -0.9739   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -2.6910   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -4.3629   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -6.3895    6.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538   -9.8191    9.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187  -10.6865    8.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850   -9.9385    8.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    2.8566    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    2.9625    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    2.1374    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571   -9.1860    8.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -6.2767    5.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  9 28  2  0  0  0  0
  9 31  1  0  0  0  0
 10 27  1  0  0  0  0
 10 29  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 30  1  0  0  0  0
 18 30  1  0  0  0  0
 19 27  1  0  0  0  0
 21 31  1  0  0  0  0
  1 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 24 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
> <External_ID>
AZ1092

> <First Sample Reg. Date>
5/12/03

> <SAU Gyr IC50 (µM)>
0.726

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1099
  -OEChem-02281814123D

 62 64  0     0  0  0  0  0  0999 V2000
    3.4315   -4.1465   -5.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -4.0796    2.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -4.1410    3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -2.9726    3.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -3.0694    4.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -5.3477   -4.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -3.8637   -4.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -2.4586    2.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -7.8533   -4.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.6918   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -2.8064    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -1.4252   -1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -3.4690   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -1.6504    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216   -2.6317    5.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117  -10.4818   -5.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381  -11.0927   -5.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429  -10.3042   -3.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -1.7793   -4.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -3.1393   -3.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325  -10.1748   -4.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -5.1649   -4.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015   -2.3661    4.2183 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -3.2052   -4.7760 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -2.4838   -2.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -6.5888   -5.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -2.1389    1.3895 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -2.3652    3.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -8.0846   -3.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -8.8282   -5.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -5.1814    1.5886 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913   -5.3233    3.4536 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -3.8871   -5.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.1607   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    0.0703   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -3.5606    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -2.4234    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -1.8357   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.6900   -2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -4.2306   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -3.9894   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -1.1090    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -3.0880    6.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169   -1.5363    5.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582   -2.9021    5.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -9.8250   -4.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105  -10.3586   -6.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267  -11.5077   -5.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589  -10.8759   -5.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291  -10.9346   -6.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249  -12.1480   -5.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619  -10.0841   -2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -9.6257   -2.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254  -11.3295   -3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -1.5198   -5.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -1.2585   -4.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -1.5099   -5.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -2.3721   -3.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -3.8276   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -1.5275    4.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -6.5927   -5.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -2.3019    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 31  1  0  0  0  0
  3  5  2  0  0  0  0
  3 32  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  2  0  0  0  0
  9 26  1  0  0  0  0
  9 29  2  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 30  1  0  0  0  0
  1 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 23 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <External_ID>
AZ1099

> <First Sample Reg. Date>
5/19/03

> <SAU Gyr IC50 (µM)>
196

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1103
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    1.0183    0.0144   -4.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -0.0147   -6.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.3770   -5.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.7402    4.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -0.8752    5.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -1.9745    3.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -2.1880    5.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.7343   -3.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.7623   -5.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    1.1631   -6.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.3731    2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.0510   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.7010   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.2538   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -1.8985   -2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -1.9457    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -2.8959    6.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -1.1335   -4.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    0.9712   -7.9249 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -2.8468    4.6300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -1.0917   -2.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    2.0774   -6.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -3.2328    2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.7718   -8.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.6538    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    0.6930    3.8105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    0.3616    6.7915 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2899   -6.2759 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.3109   -4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    0.2579   -7.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0002   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -1.2497    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -2.3679   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -0.6812   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -2.2547   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -0.5217   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.6100   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -2.9594   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -2.9996    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -3.3217    7.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -3.7222    6.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110   -2.2288    7.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -3.8260    4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534    2.2512   -5.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    2.6313   -6.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    1.5137   -9.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 18  2  0  0  0  0
  8 21  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
 10 19  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 25  1  0  0  0  0
 19 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <External_ID>
AZ1103

> <First Sample Reg. Date>
5/23/03

> <SAU Gyr IC50 (µM)>
0.0176

> <SAU Gyr Ki (µM)>
0.0158

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>
4.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1100
  -OEChem-02281814123D

 61 64  0     0  0  0  0  0  0999 V2000
    1.4999   -1.8145    3.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600   -6.4731    7.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -7.3312    7.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -0.9003    2.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -7.1872    7.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -8.5437    8.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -2.9448    3.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -2.2092    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    0.3268    2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -6.7523    7.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -6.1726    4.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -4.3478    6.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -5.3020    3.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -3.5003    5.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.8331   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -3.6362   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -1.7144   -2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -3.4216   -1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -5.8490    6.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326   -9.7996    8.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    3.1287    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -1.0662    1.1626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -3.1755    1.8876 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912   -8.4446    8.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -3.8819    4.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -2.4147   -0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    1.1858    1.5386 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -6.3251    6.4676 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    0.6062    3.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -6.7729    8.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -2.9779   -2.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387    2.3723    1.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506   -4.8568    6.9919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4052   -6.9315    7.5617 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -1.6523    4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767   -6.0043    4.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -7.2306    4.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -4.1011    7.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -4.0777    6.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -5.5679    3.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -5.5035    2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -2.4435    5.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -3.6252    5.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -0.8415   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -2.4849   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -4.4625   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -3.9177    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -1.3917   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -0.9739   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -2.6910   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -4.3629   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -6.3895    6.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538   -9.8191    9.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187  -10.6865    8.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850   -9.9385    8.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    4.0545    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    2.5409   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    3.3696    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571   -9.1860    8.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.9730    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -6.2767    5.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 33  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 28  1  0  0  0  0
 10 30  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 31  1  0  0  0  0
 18 31  1  0  0  0  0
 19 28  1  0  0  0  0
 21 32  1  0  0  0  0
 27 32  1  0  0  0  0
  1 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 24 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
M  END
> <External_ID>
AZ1100

> <First Sample Reg. Date>
5/20/03

> <SAU Gyr IC50 (µM)>
0.0392

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>
4.28

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1105
  -OEChem-02281814123D

 55 57  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    4.1689   -7.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    9.0750   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    4.5648   -6.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    7.1514   -3.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    6.5930   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    8.3329   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    4.0698   -7.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    3.2176   -8.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    4.9157   -8.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    9.9967   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    8.4731   -4.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    9.3232   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    4.6621   -6.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    5.5149   -6.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    6.9324   -4.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  8 28  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 28  1  0  0  0  0
 24 29  1  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <External_ID>
AZ1105

> <First Sample Reg. Date>
6/6/03

> <SAU Gyr IC50 (µM)>
0.0247

> <SAU Gyr Ki (µM)>
0.0233

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
3.94

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1109
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    5.0843   -2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    3.7710   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    2.5469   -5.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    4.9088   -3.7827 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    2.8181   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    2.6674   -6.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    4.7790   -6.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    3.5049   -5.8025 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    4.3631   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    5.9994   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    2.3458   -6.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    3.1263   -5.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    1.6139   -5.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 26  1  0  0  0  0
  4  6  2  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 25  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  2  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <External_ID>
AZ1109

> <First Sample Reg. Date>
6/13/03

> <SAU Gyr IC50 (µM)>
0.365

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0.6667

> <Mean LogD>
2.43

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1108
  -OEChem-02281814123D

 49 51  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0847   -2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    2.5477   -5.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9094   -3.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    6.6459   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    2.6692   -6.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    4.7804   -6.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    7.0768   -3.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.5061   -5.8025 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    4.3536   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    2.3469   -6.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206    3.1265   -5.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    1.6145   -5.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    7.9052   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 28  1  0  0  0  0
 25 28  2  0  0  0  0
 26 28  2  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <External_ID>
AZ1108

> <First Sample Reg. Date>
6/12/03

> <SAU Gyr IC50 (µM)>
0.0207

> <SAU Gyr Ki (µM)>
0.0161

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0.9333

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1112
  -OEChem-02281814123D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.4479    3.9792   -3.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    4.6725   -3.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    1.9387   -2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    4.0937   -2.4579 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    2.9474   -2.5044 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    5.8216   -4.0480 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2965    6.3499   -4.8586 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    6.3234   -3.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    4.1235   -3.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    1.1092   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    1.5971   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    2.3686   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  5  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
  1 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
> <External_ID>
AZ1112

> <First Sample Reg. Date>
6/17/03

> <SAU Gyr IC50 (µM)>
5.23

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1104
  -OEChem-02281814123D

 52 54  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    4.5648   -6.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    9.0750   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    7.1514   -3.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    6.5930   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    8.3329   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.2820   -7.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    5.5185   -6.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    4.6595   -6.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    9.9967   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    8.4731   -4.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    9.3232   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    6.9324   -4.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 27  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 23 28  1  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <External_ID>
AZ1104

> <First Sample Reg. Date>
6/4/03

> <SAU Gyr IC50 (µM)>
0.0267

> <SAU Gyr Ki (µM)>
0.0177

> <Sau516 MIC (µg/ml)>
2.83

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0.5667

> <Mean LogD>
3.75

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1114
  -OEChem-02281814123D

 42 44  0     0  0  0  0  0  0999 V2000
    0.3288    4.1843   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    5.0847   -2.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    3.7711   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    4.9094   -3.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    6.2550   -2.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    3.5101   -5.7856 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    4.3506   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    6.3638   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    6.8973   -2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 23  1  0  0  0  0
  3  5  2  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 25  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
  1 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <External_ID>
AZ1114

> <First Sample Reg. Date>
6/19/03

> <SAU Gyr IC50 (µM)>
<0.849

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1110
  -OEChem-02281814123D

 53 55  0     1  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0842   -2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7707   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    6.3063   -2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    9.0732   -3.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    3.5004   -6.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078    4.9085   -3.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8179   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    7.1504   -3.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    6.5940   -0.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189    2.0822   -6.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    8.3322   -2.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    3.4994   -5.8348 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    4.3546   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    9.9951   -3.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    8.4707   -4.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    9.3209   -4.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    3.3396   -7.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    4.4640   -6.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    2.6987   -5.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    6.9304   -4.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  2  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <External_ID>
AZ1110

> <First Sample Reg. Date>
6/16/03

> <SAU Gyr IC50 (µM)>
0.0183

> <SAU Gyr Ki (µM)>
0.0155

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.467

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1107
  -OEChem-02281814123D

 52 54  0     0  0  0  0  0  0999 V2000
    0.3266    4.1877   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    4.9143   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    5.1288   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    3.7520   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    7.4765    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    8.0249    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    6.3160   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    2.8148   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    7.0910    1.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    8.6313    0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    6.6033   -1.8686 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    3.4034   -5.8029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    4.3302   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    5.6323   -4.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    8.1338    3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    7.6678    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    9.0040    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    5.3678    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    6.2480    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    6.1114    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 27  1  0  0  0  0
  5  7  2  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 28  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 19  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <External_ID>
AZ1107

> <First Sample Reg. Date>
6/6/03

> <SAU Gyr IC50 (µM)>
1.34

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1106
  -OEChem-02281814123D

 52 54  0     0  0  0  0  0  0999 V2000
    0.3266    4.1877   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    4.9143   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    5.1288   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    3.7520   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    7.4765    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    8.0249    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    6.3160   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    2.8148   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    7.0910    1.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    8.6313    0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    6.6033   -1.8686 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    3.4034   -5.8029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    4.3302   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    5.6323   -4.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    8.1338    3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    7.6678    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    9.0040    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    5.3678    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    6.2480    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    6.1114    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 28  1  0  0  0  0
  5  7  2  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 30  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 19  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <External_ID>
AZ1106

> <First Sample Reg. Date>
6/6/03

> <SAU Gyr IC50 (µM)>
0.275

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<1.4

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1113
  -OEChem-02281814123D

 45 47  0     1  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    5.0851   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    3.7722   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    3.4154   -5.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    4.9102   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    2.8186   -3.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    4.7750   -6.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    3.5014   -5.8344 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    4.3631   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    6.0008   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    3.2451   -6.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    2.5927   -5.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    4.3582   -5.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 25  1  0  0  0  0
  4  6  2  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 24  1  0  0  0  0
 23 24  2  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <External_ID>
AZ1113

> <First Sample Reg. Date>
6/18/03

> <SAU Gyr IC50 (µM)>
0.287

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1111
  -OEChem-02281814123D

 50 52  0     1  0  0  0  0  0999 V2000
   -2.0319   -4.2699    2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996   -4.3851    3.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -3.1448    3.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -3.3269    4.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -2.5773    2.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -2.4632   -6.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -0.7311   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -2.8113    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -2.1699   -4.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -1.4654   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -3.4760   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -4.1381   -3.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -3.0246   -5.6571 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6052   -3.1393   -3.2559 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1180   -1.6947    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   -2.9394    5.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5977   -7.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -2.5794    4.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -4.3413   -5.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -2.4838   -2.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -2.2354    1.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -2.4624    3.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -3.0266   -6.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -1.2516   -7.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -5.3363    1.5996 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -5.6081    3.5165 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -0.1633   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0001    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -3.5721    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -2.3893   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.3281   -4.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -1.7542   -4.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -1.9144   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -0.7234   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -4.2065   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -4.0331   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -3.7365   -3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -5.0787   -3.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -3.1407   -6.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -3.6427   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -1.1463    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -3.4020    6.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -1.8466    5.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -3.2425    5.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    0.3588   -8.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -1.2342   -8.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -0.4211   -7.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -1.7391    4.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -4.7256   -5.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -2.4177    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 25  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  2  0  0  0  0
  6 13  1  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  1  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <External_ID>
AZ1111

> <First Sample Reg. Date>
6/17/03

> <SAU Gyr IC50 (µM)>
10.4

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1116
  -OEChem-02281814123D

 46 48  0     0  0  0  0  0  0999 V2000
    0.3288    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0847   -2.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    1.9500   -6.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    2.8184   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    4.9096   -3.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    6.2547   -2.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    3.4982   -5.8567 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    4.3510   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    1.6211   -7.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    2.0959   -5.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    1.1788   -5.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    6.3632   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    6.8974   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  5  2  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 17  2  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  8 24  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 16 24  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <External_ID>
AZ1116

> <First Sample Reg. Date>
6/19/03

> <SAU Gyr IC50 (µM)>
0.924

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1120
  -OEChem-02281814123D

 47 49  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    7.4085   -2.7208 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    6.3698   -0.8061 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    8.5085   -2.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    5.5485   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    7.2146   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    9.1958   -2.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 18  2  0  0  0  0
  8 21  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
 10 19  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 19 25  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <External_ID>
AZ1120

> <First Sample Reg. Date>
6/19/03

> <SAU Gyr IC50 (µM)>
0.02

> <SAU Gyr Ki (µM)>
0.0236

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.1

> <Mean LogD>
>4.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1118
  -OEChem-02281814123D

 52 54  0     1  0  0  0  0  0999 V2000
    0.3288    4.1843   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    5.0844   -2.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    3.7705   -4.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454    7.2883   -2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    8.3544   -1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    3.5009   -6.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    2.8179   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    4.9087   -3.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    6.2423   -2.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121    7.3954   -4.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    2.0818   -6.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    3.4991   -5.8348 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    4.3511   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    9.1045   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    7.9053   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    8.8340   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    3.3401   -7.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    4.4647   -6.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    2.6994   -5.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671    6.3364   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 29  1  0  0  0  0
  3  5  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  2  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 28  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  2  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 18 28  1  0  0  0  0
 27 28  2  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <External_ID>
AZ1118

> <First Sample Reg. Date>
6/19/03

> <SAU Gyr IC50 (µM)>
0.173

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1117
  -OEChem-02281814123D

 51 53  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0848   -2.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    3.7720   -4.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    7.2892   -2.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872    8.3547   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    1.9510   -6.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    2.8188   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088    4.9101   -3.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    6.2425   -2.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    7.3973   -4.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    3.4994   -5.8564 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    4.3501   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    9.1045   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    7.9049   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    8.8349   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    1.6225   -7.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    2.0964   -5.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    1.1797   -5.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    6.3359   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  5  2  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  2  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 27  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  2  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 18 27  1  0  0  0  0
  1 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <External_ID>
AZ1117

> <First Sample Reg. Date>
6/19/03

> <SAU Gyr IC50 (µM)>
0.201

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1115
  -OEChem-02281814123D

 49 51  0     0  0  0  0  0  0999 V2000
    6.0277   -1.1304    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372   -1.5991    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189   -1.8358    2.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5366   -2.3276    3.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    8.2504    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -1.5261    2.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    6.7732   -0.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    6.9592   -2.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    7.9403   -0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -0.8493   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329   -1.7463    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1534   -1.4932    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1848   -2.9008    3.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002   -3.0082    2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    9.1542    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    8.4024    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    7.4179    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740   -1.6059    3.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    6.2873   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 18 26  1  0  0  0  0
 22 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <External_ID>
AZ1115

> <First Sample Reg. Date>
6/19/03

> <SAU Gyr IC50 (µM)>
3.72

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.1

> <Mean LogD>
2.31

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1119
  -OEChem-02281814123D

 53 55  0     0  0  0  0  0  0999 V2000
    0.3288    4.1843   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    5.0847   -2.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7710   -4.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    7.2892   -2.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    8.3557   -1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    4.3218   -6.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8181   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094    4.9092   -3.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    6.2430   -2.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    7.3962   -4.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    4.1984   -6.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    2.0799   -6.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    3.5056   -5.8025 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1604    4.3509   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    9.1054   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    7.9068   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    8.8357   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    4.1875   -7.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    3.8691   -6.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    5.3813   -6.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    6.3372   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 30  1  0  0  0  0
  3  5  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  2  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 29  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  2  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 18 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  2  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <External_ID>
AZ1119

> <First Sample Reg. Date>
6/19/03

> <SAU Gyr IC50 (µM)>
0.14

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.033

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1121
  -OEChem-02281814123D

 47 49  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0847   -2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    3.7715   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    7.2894   -2.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    8.3558   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    2.8184   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    4.9096   -3.7827 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    6.2431   -2.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    7.3966   -4.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    3.5091   -5.7858 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1604    4.3506   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    9.1054   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    7.9067   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    8.8358   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    6.3371   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  5  2  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  8 28  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
  1 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <External_ID>
AZ1121

> <First Sample Reg. Date>
6/25/03

> <SAU Gyr IC50 (µM)>
0.19

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1123
  -OEChem-02281814123D

 47 49  0     1  0  0  0  0  0999 V2000
   -2.0319   -4.2699    2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996   -4.3851    3.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -3.1448    3.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -3.3269    4.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -2.5773    2.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -2.4632   -6.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -0.7311   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -2.8113    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -2.1699   -4.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -1.4654   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -3.4760   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -4.1381   -3.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -3.0246   -5.6571 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6052   -3.1393   -3.2559 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1180   -1.6947    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   -2.9394    5.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -2.5794    4.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -4.3413   -5.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -2.4838   -2.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -2.2354    1.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -2.4624    3.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -3.0096   -6.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -1.2557   -7.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -5.3363    1.5996 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -5.6081    3.5165 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -0.1633   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0001    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -3.5721    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -2.3893   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.3281   -4.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -1.7542   -4.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -1.9144   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -0.7234   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -4.2065   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -4.0331   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -3.7365   -3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -5.0787   -3.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -3.1407   -6.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -3.6427   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -1.1463    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -3.4020    6.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -1.8466    5.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -3.2425    5.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -1.7391    4.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -4.7256   -5.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -2.4177    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.8694   -7.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 24  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  2  0  0  0  0
  6 13  1  0  0  0  0
  6 22  2  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <External_ID>
AZ1123

> <First Sample Reg. Date>
6/26/03

> <SAU Gyr IC50 (µM)>
129

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1122
  -OEChem-02281814123D

 48 50  0     0  0  0  0  0  0999 V2000
    0.3288    4.1843   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0846   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7713   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    9.0748   -3.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9092   -3.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    7.1513   -3.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351    6.5932   -0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    8.3329   -2.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.5084   -5.7859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3538   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    9.9966   -3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    8.4728   -4.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    9.3229   -4.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566    6.9321   -4.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
 17 26  1  0  0  0  0
 22 26  1  0  0  0  0
  1 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <External_ID>
AZ1122

> <First Sample Reg. Date>
6/26/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00735

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1129
  -OEChem-02281814123D

 44 46  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    4.9139   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    5.1286   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    3.7517   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    6.3321   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    2.8147   -3.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    7.2290   -2.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    6.3826   -0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    3.4027   -5.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    4.3370   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    5.6362   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    7.1908   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <External_ID>
AZ1129

> <First Sample Reg. Date>
7/22/03

> <SAU Gyr IC50 (µM)>
0.0107

> <SAU Gyr Ki (µM)>
0.0133

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
1.74

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1124
  -OEChem-02281814123D

 51 53  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    1.4582   -7.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    6.6454   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    7.0760   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    1.2403   -7.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    2.1651   -8.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    0.5016   -7.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    1.2112   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    2.1211   -5.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    7.9042   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    0.9300   -8.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <External_ID>
AZ1124

> <First Sample Reg. Date>
6/30/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00736

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0.9333

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1125
  -OEChem-02281814123D

 54 56  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    8.2994   -2.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    1.4582   -7.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    6.6283   -0.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    1.2403   -7.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    7.0652   -3.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    8.8037   -3.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612    8.9350   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246    8.0877   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    2.1651   -8.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    0.5016   -7.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    1.2112   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    2.1211   -5.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    0.9300   -8.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
  9 25  2  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 29  1  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <External_ID>
AZ1125

> <First Sample Reg. Date>
6/30/03

> <SAU Gyr IC50 (µM)>
0.0777

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
3.73

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1130
  -OEChem-02281814123D

 54 56  0     1  0  0  0  0  0999 V2000
    0.3267    4.1875   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    4.9147   -3.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    5.1289   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    3.7525   -4.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    6.3327   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    8.2492    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    3.2497   -5.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    2.8151   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    6.7729   -0.6894 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    6.9607   -2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    4.5513   -6.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    7.9401   -0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    3.3368   -5.8421 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    4.3368   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    5.6367   -4.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    9.1533    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    8.4005    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    7.4166    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    2.9956   -6.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851    2.4827   -4.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    4.2201   -5.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    6.2861   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 30  1  0  0  0  0
  5  7  2  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 29  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  2  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <External_ID>
AZ1130

> <First Sample Reg. Date>
7/22/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0144

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.033

> <Mean LogD>
2.66

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1131
  -OEChem-02281814123D

 55 57  0     0  0  0  0  0  0999 V2000
    0.3267    4.1875   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    4.9195   -3.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    5.1313   -2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    3.7571   -4.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    6.3342   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    8.2461    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    3.5208   -5.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.8174   -3.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    6.7725   -0.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    6.9634   -2.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    1.9594   -6.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    4.3799   -6.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497    7.9391   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    3.3624   -5.8065 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    4.3353   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142    5.6405   -4.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    9.1495    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    8.3974    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    7.4123    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    3.2840   -6.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    4.5477   -5.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    2.8226   -5.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    6.2849   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 31  1  0  0  0  0
  5  7  2  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 30  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 23 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  2  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <External_ID>
AZ1131

> <First Sample Reg. Date>
7/24/03

> <SAU Gyr IC50 (µM)>
<0.0114

> <SAU Gyr Ki (µM)>
0.0135

> <Sau516 MIC (µg/ml)>
2.83

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.55

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1126
  -OEChem-02281814123D

 56 58  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    1.7458   -9.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    2.3654   -8.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    1.4223   -7.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    6.6454   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    7.0760   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    1.5064  -10.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    2.4347  -10.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    0.8208   -9.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    2.5972   -8.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    3.3133   -8.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    1.2005   -7.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    0.4659   -7.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    2.1038   -5.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    1.2094   -5.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    7.9042   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  2  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  8 29  1  0  0  0  0
  9 26  2  0  0  0  0
  9 28  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <External_ID>
AZ1126

> <First Sample Reg. Date>
7/8/03

> <SAU Gyr IC50 (µM)>
<0.0119

> <SAU Gyr Ki (µM)>
0.00475

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1133
  -OEChem-02281814123D

 45 47  0     0  0  0  0  0  0999 V2000
    0.5604    4.1023   -4.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    2.9738   -3.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    5.0057   -3.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    6.2475   -3.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097    7.7528   -5.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    7.0249   -2.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    6.5302   -4.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    4.4925   -1.4995 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    4.2384   -5.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    2.1461   -3.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    7.8374   -6.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    8.5980   -4.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    7.7455   -4.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 25  1  0  0  0  0
  4  7  2  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <External_ID>
AZ1133

> <First Sample Reg. Date>
7/28/03

> <SAU Gyr IC50 (µM)>
0.222

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
3.51

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1132
  -OEChem-02281814123D

 55 57  0     1  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    1.0544   -8.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    1.3912   -7.4927 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    6.6454   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    7.0760   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    0.1750   -9.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    2.3108   -8.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    1.9450   -8.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    0.5452   -7.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    1.2167   -5.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    2.1395   -5.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    0.4844   -7.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    7.9042   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -0.0178   -9.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    2.4920   -8.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 30  1  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 29  1  0  0  0  0
  1 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <External_ID>
AZ1132

> <First Sample Reg. Date>
7/24/03

> <SAU Gyr IC50 (µM)>
0.153

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1135
  -OEChem-02281814123D

 54 56  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    2.2389   -9.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    2.3600   -5.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    2.2894   -7.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    6.6458   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    7.0768   -3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    2.2820   -7.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    2.2343   -9.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    1.3400   -9.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    3.1228   -9.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    2.3677   -5.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    1.5157   -5.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    1.3750   -7.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    3.1627   -7.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    7.9052   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 28  1  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <External_ID>
AZ1135

> <First Sample Reg. Date>
7/29/03

> <SAU Gyr IC50 (µM)>
0.0113

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
0.24

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1136
  -OEChem-02281814123D

 54 56  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    3.0850   -7.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    2.3600   -5.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    2.2355   -7.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    6.6458   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    7.0768   -3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    3.6348   -8.0622 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    3.8159   -8.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854    2.1209   -8.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    2.9788   -6.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    2.3487   -5.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    1.5232   -5.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    2.2174   -7.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    1.3137   -7.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    7.9052   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 28  1  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <External_ID>
AZ1136

> <First Sample Reg. Date>
7/29/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0103

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.6

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1127
  -OEChem-02281814123D

 67 69  0     0  0  0  0  0  0999 V2000
    1.8838    3.9999   -2.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -3.7695   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -5.1245   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    4.9074   -3.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -3.2322    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -5.3740    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    3.9364   -3.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    5.9448   -3.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -1.8512    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    6.5245   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.3577    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.1625    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.5646   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    1.3730   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    0.5551    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -6.5989    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    6.2173    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    8.4088   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    8.3002    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    5.5926   -2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    4.1229   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083    7.5516    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    4.9047   -3.8094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    2.9967   -2.4115 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -4.2165    1.8800 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.8401    0.8910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    6.3512   -1.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    6.1122   -3.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -1.6785    2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    6.0627    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    6.7486   -4.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    7.2915   -0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    3.8940   -3.9255 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -2.9674   -1.7786 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -6.2345   -1.3812 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    4.0286   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    2.3411    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    0.8683    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    0.5344   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    2.1352    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    0.6122   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    2.2413    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    1.9156   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    0.4058   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    0.5738    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -7.2075    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -6.3717    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -7.2312    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    5.5991    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    5.6548    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    6.3722    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    9.3671   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    7.9157   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    8.6096    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    9.2573    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    7.7149    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    8.5382    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984    5.6775   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    6.0750   -2.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    3.6488   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619    3.5986   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -4.1054    2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -1.0547    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    6.7873   -2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    7.4523   -5.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 36  1  0  0  0  0
  3  6  2  0  0  0  0
  3 37  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  2  0  0  0  0
  7 27  1  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
  8 35  1  0  0  0  0
  9 30  2  0  0  0  0
  9 33  1  0  0  0  0
 10 28  1  0  0  0  0
 10 31  2  0  0  0  0
 11 29  1  0  0  0  0
 11 32  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 35  1  0  0  0  0
 23 34  1  0  0  0  0
  1 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 26 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 33 67  1  0  0  0  0
M  END
> <External_ID>
AZ1127

> <First Sample Reg. Date>
7/16/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00519

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1137
  -OEChem-02281814123D

 59 61  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    9.0750   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    3.1847   -8.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    4.5648   -6.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    4.2255   -7.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    7.1514   -3.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    6.5930   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    8.3329   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    2.6291   -8.2933 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    9.9967   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    8.4731   -4.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    9.3232   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    2.3420   -8.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    3.9507   -9.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566    3.6040   -7.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    4.6686   -6.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    5.5108   -6.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    4.1588   -7.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044    4.9962   -8.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    6.9324   -4.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 29  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 26  1  0  0  0  0
 10 28  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 25 30  1  0  0  0  0
  1 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
M  END
> <External_ID>
AZ1137

> <First Sample Reg. Date>
7/29/03

> <SAU Gyr IC50 (µM)>
0.0327

> <SAU Gyr Ki (µM)>
0.0207

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.1

> <Mean LogD>
3.68

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1128
  -OEChem-02281814123D

 72 74  0     0  0  0  0  0  0999 V2000
    1.8838    3.9999   -2.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -3.7695   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -5.1245   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    4.9074   -3.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -3.2322    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -5.3740    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    3.9364   -3.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    5.9448   -3.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -1.8512    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    6.5245   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.3577    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.1625    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.5646   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    1.3730   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    0.5551    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -6.5989    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    6.2173    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    8.4088   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    8.3002    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    8.6045   -6.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    5.5926   -2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    4.1229   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083    7.5516    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    4.9047   -3.8094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    2.9967   -2.4115 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -4.2165    1.8800 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325    6.8117   -4.7764 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.8401    0.8910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    6.3512   -1.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    6.0839   -3.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -1.6785    2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    6.0627    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    7.2915   -0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    7.8132   -5.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    3.8940   -3.9255 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -2.9674   -1.7786 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -6.2345   -1.3812 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    4.0286   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    2.3411    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    0.8683    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    0.5344   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    2.1352    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    0.6122   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    2.2413    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    1.9156   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    0.4058   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    0.5738    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -7.2075    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -6.3717    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -7.2312    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    5.5991    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    5.6548    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    6.3722    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    9.3671   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    7.9157   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    8.6096    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    9.2573    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    7.7149    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    8.5382    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    9.3883   -6.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    9.0505   -5.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    7.9668   -7.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984    5.6775   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    6.0750   -2.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    3.6488   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619    3.5986   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -4.1054    2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    6.7293   -5.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -1.0547    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    6.7873   -2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 38  1  0  0  0  0
  3  6  2  0  0  0  0
  3 39  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 26  2  0  0  0  0
  7 28  1  0  0  0  0
  8 25  2  0  0  0  0
  8 26  1  0  0  0  0
  8 37  1  0  0  0  0
  9 29  1  0  0  0  0
  9 32  2  0  0  0  0
 10 30  1  0  0  0  0
 10 33  2  0  0  0  0
 11 31  1  0  0  0  0
 11 34  2  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 37  1  0  0  0  0
 24 35  1  0  0  0  0
 29 36  1  0  0  0  0
  1 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
M  END
> <External_ID>
AZ1128

> <First Sample Reg. Date>
7/18/03

> <SAU Gyr IC50 (µM)>
0.0462

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1139
  -OEChem-02281814123D

 63 65  0     0  0  0  0  0  0999 V2000
    1.8837    3.9996   -2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -3.7698   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -5.1246   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    4.9065   -3.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -3.2323    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -5.3738    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    3.9355   -3.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    5.9432   -3.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946   -1.8513    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    1.3582    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    1.1620    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    1.5651   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.3725   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.5551    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -6.5984    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068    7.3171   -5.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    8.6013   -6.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996    7.1707   -5.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    5.7211   -4.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    5.5902   -4.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    4.9035   -3.8106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    2.9964   -2.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -4.2163    1.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    6.8096   -4.7791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   -0.8400    0.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694    6.0822   -3.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094   -1.6789    2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    3.1438   -5.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    3.4964   -2.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    7.8105   -5.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    3.8942   -3.9066 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716   -2.9680   -1.7782 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -6.2347   -1.3798 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    4.0281   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    2.3416    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.8692    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    0.5335   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    2.1346    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    0.6128   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038    2.2421    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    1.9147   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.4053   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    0.5738    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572   -7.2074    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -6.3709    2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -7.2306    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5193    6.9637   -4.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226    8.3725   -5.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9548    6.7553   -6.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    9.3847   -6.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011    9.0480   -5.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    7.9632   -7.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    7.5324   -5.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611    7.8083   -4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893    5.0875   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861    5.3457   -4.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    5.9279   -5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    6.1652   -3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640   -4.1051    2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    6.7274   -5.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.0545    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 34  1  0  0  0  0
  3  6  2  0  0  0  0
  3 35  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  2  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  8 33  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 27  1  0  0  0  0
 10 29  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 26 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 33  2  0  0  0  0
  1 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <External_ID>
AZ1139

> <First Sample Reg. Date>
8/5/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00922

> <Sau516 MIC (µg/ml)>
NV

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>
3.63

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1141
  -OEChem-02281814123D

 51 53  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    2.2893   -7.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    2.3600   -5.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    6.6458   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    7.0768   -3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    2.2819   -7.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    1.3750   -7.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    3.1627   -7.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    2.3677   -5.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    1.5157   -5.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    7.9052   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    2.2362   -8.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <External_ID>
AZ1141

> <First Sample Reg. Date>
8/5/03

> <SAU Gyr IC50 (µM)>
0.0104

> <SAU Gyr Ki (µM)>
0.0119

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.9

> <Mean LogD>
-0.19

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1142
  -OEChem-02281814123D

 56 58  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    0.9775   -9.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    1.0389   -7.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    2.3148   -7.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    2.3600   -5.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    6.6458   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    7.0768   -3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    1.8414   -9.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    0.0683   -9.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    0.9760   -9.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    0.1620   -7.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.9878   -7.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    3.1969   -7.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    2.3930   -7.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    1.5111   -5.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    2.3474   -5.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    7.9052   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  2  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  8 29  1  0  0  0  0
  9 26  2  0  0  0  0
  9 28  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <External_ID>
AZ1142

> <First Sample Reg. Date>
8/5/03

> <SAU Gyr IC50 (µM)>
0.0104

> <SAU Gyr Ki (µM)>
0.0152

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.4

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1140
  -OEChem-02281814123D

 59 61  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    3.6836   -9.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    9.0750   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    4.5648   -6.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    4.1732   -7.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    7.1514   -3.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    6.5930   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    4.0708   -7.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    8.3329   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    3.6150   -9.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    4.4192   -9.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    2.7075   -9.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    9.9967   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    8.4731   -4.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    9.3232   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    4.6533   -6.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    5.5100   -6.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    4.9263   -8.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    3.2010   -8.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    6.9324   -4.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 29  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 26  1  0  0  0  0
 10 28  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 25 31  1  0  0  0  0
  1 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
M  END
> <External_ID>
AZ1140

> <First Sample Reg. Date>
8/5/03

> <SAU Gyr IC50 (µM)>
0.0358

> <SAU Gyr Ki (µM)>
0.039

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>
3.13

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1134
  -OEChem-02281814123D

 74 76  0     0  0  0  0  0  0999 V2000
    1.8837    3.9996   -2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -3.9217    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -5.2030    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    4.9065   -3.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -3.2323    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -5.2575    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    3.9355   -3.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    5.9432   -3.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946   -1.8513    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -0.9684   -3.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    1.3582    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    1.1620    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    1.5651   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.3725   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.5551    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -6.3337   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -2.7874   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -4.5189   -3.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -3.3849   -3.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    8.6013   -6.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    1.2952   -4.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    2.1761   -3.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -3.2219   -2.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    4.9035   -3.8106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    2.9964   -2.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -4.0542    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    6.8096   -4.7791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   -0.8400    0.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -0.0931   -4.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694    6.0822   -3.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094   -1.6789    2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -0.6817   -2.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    4.6222   -2.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    4.2684   -5.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -2.2115   -3.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    7.8105   -5.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    3.8942   -3.9066 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -3.3535    2.1715 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -6.4429    0.7361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    4.0281   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    2.3416    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.8692    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    0.5335   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    2.1346    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    0.6128   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038    2.2421    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    1.9147   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.4053   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    0.5738    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -6.2623   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -6.3001   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -7.3355   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -1.8567   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840   -2.6331   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -3.5373   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -4.8344   -4.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -4.3800   -3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -5.3301   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -3.6967   -4.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -2.4532   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -4.1677   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    9.3847   -6.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011    9.0480   -5.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    7.9632   -7.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    1.5798   -5.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    1.3759   -4.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    1.8839   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    2.1188   -4.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182   -3.8105   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    6.7274   -5.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.0545    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -0.4541   -5.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 40  1  0  0  0  0
  3  6  2  0  0  0  0
  3 41  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 26  2  0  0  0  0
  7 28  1  0  0  0  0
  8 25  2  0  0  0  0
  8 26  1  0  0  0  0
  8 39  1  0  0  0  0
  9 29  1  0  0  0  0
  9 32  2  0  0  0  0
 10 30  1  0  0  0  0
 10 33  2  0  0  0  0
 11 31  1  0  0  0  0
 11 34  2  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 39  1  0  0  0  0
 24 37  1  0  0  0  0
 29 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 39  2  0  0  0  0
  1 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 27 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
M  END
> <External_ID>
AZ1134

> <First Sample Reg. Date>
7/29/03

> <SAU Gyr IC50 (µM)>
0.0148

> <SAU Gyr Ki (µM)>
0.0201

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1138
  -OEChem-02281814123D

 63 66  0     0  0  0  0  0  0999 V2000
    4.8694    2.4978   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    2.8899    6.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    2.4806    7.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686    1.7011   -2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    3.9639    6.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.3170    8.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    1.9729   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    0.0836   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    2.1518   -3.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    4.7603    5.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    3.9951    1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    4.7072    1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    2.6269    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    3.3280    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -4.8738   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -2.7866   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -5.3239    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -3.2856    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    4.6799    2.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    3.3613    9.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -2.9549   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.5761   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    0.4842   -2.8021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    0.7647   -0.6561 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    4.2144    7.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    2.7376    0.5603 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -3.4099   -0.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    4.0515    3.9188 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    3.2321   -3.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    5.9655    5.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -4.7084    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    1.2419   -4.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -1.1531   -1.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642    2.1745    5.4273 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    1.1909    8.6576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    3.4718   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    4.6379    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    3.8859    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    5.1080    2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    5.3896    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455    1.9128    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    2.2496    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068    3.4447    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    2.6686    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -5.3458    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -5.2125   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -3.0285   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -1.6938   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -6.4081    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -5.0881    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -2.9806    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -2.8685    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101    5.7136    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    4.0139   10.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    3.7391    9.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442    2.3613   10.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -2.9415   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623   -3.6722   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -1.6114    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030   -0.8411   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562    4.9483    7.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    3.0444    3.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    1.5367   -5.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 34  1  0  0  0  0
  3  6  2  0  0  0  0
  3 35  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  8 23  2  0  0  0  0
  8 24  1  0  0  0  0
  8 33  1  0  0  0  0
  9 29  2  0  0  0  0
  9 32  1  0  0  0  0
 10 28  1  0  0  0  0
 10 30  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 31  1  0  0  0  0
 18 31  1  0  0  0  0
 19 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 33  1  0  0  0  0
  1 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 25 61  1  0  0  0  0
 28 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <External_ID>
AZ1138

> <First Sample Reg. Date>
7/29/03

> <SAU Gyr IC50 (µM)>
0.074

> <SAU Gyr Ki (µM)>
0.0208

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
3.4

> <Mean LogD>
0.08

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1148
  -OEChem-02281814123D

 48 50  0     0  0  0  0  0  0999 V2000
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    7.1754   -3.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    6.5820   -0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    1.6195   -7.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    2.0949   -5.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428    1.1781   -5.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    6.9346   -4.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    8.0445   -2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
 17 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <External_ID>
AZ1148

> <First Sample Reg. Date>
5/28/03

> <SAU Gyr IC50 (µM)>
0.0695

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1150
  -OEChem-02281814123D

 44 46  0     0  0  0  0  0  0999 V2000
    0.7415    4.6733   -3.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    3.9811   -3.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    1.9312   -2.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    4.0932   -2.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    2.9488   -2.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    4.1960   -4.1271 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6811    5.1776   -4.9222 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936    3.4075   -3.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    5.5604   -3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    1.0996   -2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    1.5959   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    2.3516   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  5  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
  1 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
> <External_ID>
AZ1150

> <First Sample Reg. Date>
6/3/03

> <SAU Gyr IC50 (µM)>
5.09

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.6

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1149
  -OEChem-02281814123D

 52 54  0     0  0  0  0  0  0999 V2000
    6.0274   -1.1303    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -1.5991    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -1.8360    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.3281    3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    9.0736   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.5263    2.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    7.1506   -3.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    6.5926   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    8.3319   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.8304   -0.3963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8481   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -1.4935    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -2.8983    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -3.0107    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    9.9952   -3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    8.4713   -4.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    9.3221   -4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    1.6195   -7.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    2.0949   -5.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428    1.1781   -5.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.6032    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    6.9314   -4.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 23 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <External_ID>
AZ1149

> <First Sample Reg. Date>
5/28/03

> <SAU Gyr IC50 (µM)>
0.0882

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1143
  -OEChem-02281814123D

 63 66  0     0  0  0  0  0  0999 V2000
   -2.8203   -3.9632   -4.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9276   -3.5121  -10.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1355   -3.6413  -11.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -3.8474   -2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006   -4.3431  -11.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9100   -4.5475  -12.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -4.7298   -4.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -5.1516   -2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -3.0645   -2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832   -4.5796  -10.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -6.4701   -7.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -4.0525   -8.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971   -6.0912   -6.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -3.7057   -6.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    1.1718    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.3320   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.9696    2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    1.1487    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -5.3102   -8.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7986   -5.0664  -13.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -0.8103    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -2.2380   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793   -4.4303   -1.9251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464   -5.3408   -3.7615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6090   -4.9677  -12.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -4.8701   -5.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -0.0360    0.7768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -2.9944   -0.8806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -5.0548   -9.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -2.4718   -3.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -4.3303  -11.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.3186    1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6828   -2.5081   -9.0702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.5942   -2.8250  -10.8309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460   -5.9080   -1.3474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -3.4822   -4.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133   -6.7721   -7.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668   -7.3423   -8.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -3.1966   -8.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -4.2198   -8.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773   -5.9442   -6.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596   -6.9236   -5.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567   -2.8704   -6.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422   -3.3722   -7.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    0.8976    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.7959    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083    0.9221   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -0.5672   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    2.8991    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    1.4105    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    0.5620    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    1.4741   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -5.5900   -9.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7461   -4.4399  -14.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5372   -6.0982  -13.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8529   -5.0991  -12.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999   -0.7833    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -0.2956   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -2.2432   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -2.7706    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1662   -5.6367  -12.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -3.4442   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509   -5.1780   -8.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 33  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  8 23  2  0  0  0  0
  8 24  1  0  0  0  0
  8 35  1  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 29  1  0  0  0  0
 10 31  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 32  1  0  0  0  0
 18 32  1  0  0  0  0
 19 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
  1 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 25 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
> <External_ID>
AZ1143

> <First Sample Reg. Date>
5/27/03

> <SAU Gyr IC50 (µM)>
0.182

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1153
  -OEChem-02281814123D

 45 47  0     0  0  0  0  0  0999 V2000
    0.2379    4.2289   -3.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    2.9242   -3.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    5.0666   -2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    6.4760   -2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    8.5053   -3.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    7.1365   -1.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    4.3606   -1.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    7.0851   -3.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    4.5179   -4.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    2.0038   -3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    8.8377   -4.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    8.9914   -3.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    8.7626   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 25  1  0  0  0  0
  4  7  2  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <External_ID>
AZ1153

> <First Sample Reg. Date>
8/12/03

> <SAU Gyr IC50 (µM)>
0.0558

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
4.08

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1145
  -OEChem-02281814123D

 64 67  0     0  0  0  0  0  0999 V2000
    4.2287    0.0818   -4.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    0.3871   -2.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955   -0.0983   -3.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476   -0.6652  -11.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8839   -0.6372  -12.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175    0.2820  -12.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5555    0.3264  -13.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    0.7486   -5.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836    1.0401   -3.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -0.7911   -2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    0.6533  -11.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551    2.5857   -8.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    0.2614   -8.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    2.0888   -7.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -0.2048   -7.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309   -0.0293   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -1.9885    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -0.7083    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -2.6218    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    1.4725   -9.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2567    0.7885  -14.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -0.4158   -1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -1.3606   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537    1.2342   -4.5600 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584    0.8788  -13.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    0.9202   -6.5769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -1.0438   -0.9715 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -0.7426   -3.0994 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    1.0981  -10.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -1.3769   -1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    0.5316  -12.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.6130    1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793   -1.6894  -10.4113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2766   -1.6162  -12.7425 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7708    1.6720   -2.4345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -0.2897   -5.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    0.2567   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    2.9892   -7.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    3.4138   -8.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -0.5718   -9.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.5353   -8.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232    1.8326   -7.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    2.9032   -6.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -0.9935   -6.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -0.6403   -7.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    0.6389   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    0.5700    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -1.4690    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -2.7796   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833    0.0432    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -1.2479   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -3.2269   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -3.2808    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    1.8492  -10.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466    0.2068  -15.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0580    1.8527  -15.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3523    0.6961  -14.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.4789   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -0.1058   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265   -2.2439   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -1.6901   -3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    1.6146  -13.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -0.1978   -3.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    1.1127   -9.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5 34  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  2  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 35  1  0  0  0  0
 10 28  1  0  0  0  0
 10 30  2  0  0  0  0
 11 29  1  0  0  0  0
 11 31  2  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 32  1  0  0  0  0
 19 32  1  0  0  0  0
 20 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 25 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
M  END
> <External_ID>
AZ1145

> <First Sample Reg. Date>
5/28/03

> <SAU Gyr IC50 (µM)>
0.114

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<3.1

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1155
  -OEChem-02281814123D

 41 43  0     0  0  0  0  0  0999 V2000
    0.2365    3.9215   -3.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    5.0819   -3.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    6.4273   -3.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7599   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    7.4383   -2.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    6.5653   -4.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    4.7154   -1.5338 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    3.8638   -4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    7.4888   -5.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
  1 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1155

> <First Sample Reg. Date>
8/12/03

> <SAU Gyr IC50 (µM)>
<0.0618

> <SAU Gyr Ki (µM)>
0.0166

> <Sau516 MIC (µg/ml)>
10.6

> <Sau516  MIC (µM)>
28.35

> <Mean Human Prot binding (% free)>
5.95

> <Mean LogD>
0.02

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1144
  -OEChem-02281814123D

 67 70  0     0  0  0  0  0  0999 V2000
    5.3388   -1.9761   -4.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812   -1.2148   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -1.2608   -2.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -8.9190   -8.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731  -10.1089   -8.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -8.1023   -9.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -9.9832  -10.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1973   -2.6228   -4.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528   -1.8958   -3.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.5634   -2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -6.7457   -8.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643   -3.4198   -8.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -4.2555   -6.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456   -3.4713   -7.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -4.2950   -5.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    0.0679   -1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -1.2670   -3.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942    0.8646   -2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -0.4382   -4.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112   -4.4149   -8.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583  -10.9018  -11.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -0.3498   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -1.2315   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    0.5767   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447   -2.6010   -4.7825 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307   -8.7593  -10.2914 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -3.3267   -5.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.4539   -2.7022 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897   -0.1470   -2.4812 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   -5.7749   -8.4248 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -0.3385   -0.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -6.5631   -9.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.0465   -3.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277   -8.5770   -6.4466 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0933  -11.4442   -7.9697 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7659   -1.8950   -3.6488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -2.0238   -4.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386   -0.6622   -2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447   -2.4071   -8.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040   -3.5983   -9.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -5.0304   -6.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -3.2892   -6.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -4.4164   -7.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0732   -2.6585   -7.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -4.0580   -4.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713   -5.3044   -5.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    0.7223   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668   -0.7582   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -2.1472   -3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -1.6057   -4.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    1.2023   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    1.7541   -3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    0.4074   -5.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -1.0592   -5.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -4.2238   -8.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960  -11.5687  -11.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459  -10.3589  -12.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455  -11.5362  -11.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.9964   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.2618   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -1.8785   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.8707   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    1.1767   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    1.2619   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332   -8.3964  -11.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.3003   -3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802   -6.0150   -8.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 34  1  0  0  0  0
  5  7  2  0  0  0  0
  5 35  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 25  2  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
  9 36  1  0  0  0  0
 10 29  1  0  0  0  0
 10 31  2  0  0  0  0
 11 30  1  0  0  0  0
 11 32  2  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 27  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 33  1  0  0  0  0
 19 33  1  0  0  0  0
 20 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 26 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
M  END
> <External_ID>
AZ1144

> <First Sample Reg. Date>
5/28/03

> <SAU Gyr IC50 (µM)>
0.148

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1151
  -OEChem-02281814123D

 61 63  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    4.1508  -10.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    9.0736   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    4.3682   -8.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    3.2739   -7.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    3.4940   -6.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    7.1506   -3.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    6.5926   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    8.3319   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    3.1749  -10.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303    4.9196  -10.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    4.1795  -10.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    9.9952   -3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    8.4713   -4.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    9.3221   -4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336    5.3492   -8.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    4.3878   -8.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    2.2915   -8.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    3.2467   -8.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    4.4411   -6.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    2.6918   -5.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    6.9314   -4.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  2  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  8 31  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 27  1  0  0  0  0
 10 29  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 17 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 26 30  1  0  0  0  0
  1 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 24 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
> <External_ID>
AZ1151

> <First Sample Reg. Date>
8/7/03

> <SAU Gyr IC50 (µM)>
0.0457

> <SAU Gyr Ki (µM)>
0.0487

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.1

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1157
  -OEChem-02281814133D

 41 43  0     0  0  0  0  0  0999 V2000
    0.3308    5.0818   -3.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    3.9211   -3.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    3.8771   -5.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    2.7596   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    4.8531   -5.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    2.6132   -5.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    4.7156   -1.5344 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    6.0960   -3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    2.5725   -6.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
  1 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1157

> <First Sample Reg. Date>
8/12/03

> <SAU Gyr IC50 (µM)>
0.018

> <SAU Gyr Ki (µM)>
0.0217

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
19.72

> <Mean Human Prot binding (% free)>
0.7833

> <Mean LogD>
0.135

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1147
  -OEChem-02281814133D

 64 67  0     0  0  0  0  0  0999 V2000
    4.2287    0.0818   -4.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    0.3871   -2.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969    0.3228  -11.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955   -0.0983   -3.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0717   -0.1287  -12.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175    0.2820  -12.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3002   -0.4314  -13.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    0.7486   -5.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836    1.0401   -3.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -0.7911   -2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    0.6533  -11.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551    2.5857   -8.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    0.2614   -8.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    2.0888   -7.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -0.2048   -7.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309   -0.0293   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -1.9885    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -0.7083    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -2.6218    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    1.4725   -9.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672   -0.9396  -15.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -0.4158   -1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -1.3606   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537    1.2342   -4.5600 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924   -0.1776  -13.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    0.9202   -6.5769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -1.0438   -0.9715 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -0.7426   -3.0994 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    1.0981  -10.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -1.3769   -1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    0.5316  -12.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.6130    1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708    1.6720   -2.4345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9288   -0.2647  -12.4649 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -0.2897   -5.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    0.2567   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    0.6431  -10.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    2.9892   -7.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    3.4138   -8.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -0.5718   -9.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.5353   -8.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232    1.8326   -7.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    2.9032   -6.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -0.9935   -6.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -0.6403   -7.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    0.6389   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    0.5700    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -1.4690    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -2.7796   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833    0.0432    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -1.2479   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -3.2269   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -3.2808    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    1.8492  -10.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619   -2.0418  -15.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9738   -0.5862  -15.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6718   -0.6033  -15.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.4789   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -0.1058   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265   -2.2439   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -1.6901   -3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -0.3104  -14.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -0.1978   -3.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    1.1127   -9.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 34  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  2  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 33  1  0  0  0  0
 10 28  1  0  0  0  0
 10 30  2  0  0  0  0
 11 29  1  0  0  0  0
 11 31  2  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 32  1  0  0  0  0
 19 32  1  0  0  0  0
 20 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 25 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
M  END
> <External_ID>
AZ1147

> <First Sample Reg. Date>
5/28/03

> <SAU Gyr IC50 (µM)>
0.539

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1154
  -OEChem-02281814133D

 46 48  0     0  0  0  0  0  0999 V2000
    0.2365    3.9215   -3.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    5.0819   -3.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    6.4273   -3.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    8.0219   -6.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7599   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    6.6578   -4.7753 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    7.4080   -2.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    7.9933   -5.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    4.7154   -1.5338 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    3.8638   -4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    9.0511   -6.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    7.3973   -6.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    7.6331   -7.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    5.9002   -5.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 24  1  0  0  0  0
 21 24  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <External_ID>
AZ1154

> <First Sample Reg. Date>
8/12/03

> <SAU Gyr IC50 (µM)>
0.0531

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.2

> <Mean LogD>
3.1

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1152
  -OEChem-02281814133D

 56 58  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    2.3199   -8.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    0.9234   -7.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    1.3700   -7.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    6.6454   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    7.0760   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711    3.2506   -8.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    1.8491   -9.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    2.5730   -8.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    1.7609   -7.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.4676   -8.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    0.1765   -7.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    2.1254   -5.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    1.2189   -5.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    0.4715   -7.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    7.9042   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 29  1  0  0  0  0
  9 26  2  0  0  0  0
  9 28  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <External_ID>
AZ1152

> <First Sample Reg. Date>
8/11/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00534

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1146
  -OEChem-02281814133D

 67 70  0     0  0  0  0  0  0999 V2000
    5.3388   -1.9761   -4.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812   -1.2148   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -8.5199   -8.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -1.2608   -2.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -9.8988   -9.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -8.1023   -9.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595  -10.2818   -9.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1973   -2.6228   -4.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528   -1.8958   -3.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.5634   -2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -6.7457   -8.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643   -3.4198   -8.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -4.2555   -6.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456   -3.4713   -7.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -4.2950   -5.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    0.0679   -1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -1.2670   -3.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942    0.8646   -2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -0.4382   -4.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112   -4.4149   -8.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839  -11.5873  -10.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -0.3498   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -1.2315   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    0.5767   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447   -2.6010   -4.7825 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -9.1815   -9.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -3.3267   -5.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.4539   -2.7022 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897   -0.1470   -2.4812 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   -5.7749   -8.4248 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -0.3385   -0.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -6.5631   -9.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.0465   -3.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659   -1.8950   -3.6488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2935  -10.9489   -8.7718 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -2.0238   -4.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386   -0.6622   -2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506   -7.8966   -8.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447   -2.4071   -8.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040   -3.5983   -9.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -5.0304   -6.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -3.2892   -6.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -4.4164   -7.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0732   -2.6585   -7.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -4.0580   -4.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713   -5.3044   -5.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    0.7223   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668   -0.7582   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -2.1472   -3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -1.6057   -4.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    1.2023   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    1.7541   -3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    0.4074   -5.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -1.0592   -5.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -4.2238   -8.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172  -12.1744   -9.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392  -11.4766  -10.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037  -12.1926  -10.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.9964   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.2618   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -1.8785   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.8707   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    1.1767   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    1.2619   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899   -9.1686   -9.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.3003   -3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802   -6.0150   -8.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 35  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 25  2  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
  9 34  1  0  0  0  0
 10 29  1  0  0  0  0
 10 31  2  0  0  0  0
 11 30  1  0  0  0  0
 11 32  2  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 27  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 33  1  0  0  0  0
 19 33  1  0  0  0  0
 20 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 26 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
M  END
> <External_ID>
AZ1146

> <First Sample Reg. Date>
5/28/03

> <SAU Gyr IC50 (µM)>
0.432

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1156
  -OEChem-02281814133D

 46 48  0     0  0  0  0  0  0999 V2000
    0.3308    5.0818   -3.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    3.9211   -3.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    3.8771   -5.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658    1.2477   -7.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    2.7596   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    2.6236   -5.8264 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792    4.8860   -5.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    2.5945   -7.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    4.7156   -1.5344 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    6.0960   -3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    1.2043   -8.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    0.6371   -6.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.8720   -7.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    1.7801   -5.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 16 24  1  0  0  0  0
 20 24  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <External_ID>
AZ1156

> <First Sample Reg. Date>
8/12/03

> <SAU Gyr IC50 (µM)>
0.0743

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0.7333

> <Mean LogD>
3.16

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1159
  -OEChem-02281814133D

 56 58  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    3.5096   -5.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    2.2681   -7.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    1.3273   -5.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    2.6087   -6.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    6.6454   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    7.0760   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    3.7685   -4.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292    4.4501   -6.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435    3.0350   -6.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    1.6227   -8.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    3.1692   -8.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.7335   -8.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    0.6647   -5.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    1.5622   -4.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    0.7653   -5.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    7.9042   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 29  1  0  0  0  0
  9 26  2  0  0  0  0
  9 28  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <External_ID>
AZ1159

> <First Sample Reg. Date>
8/15/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00801

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1158
  -OEChem-02281814133D

 53 55  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    2.2356   -6.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    1.2253   -7.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    6.6454   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    7.0760   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    2.8565   -7.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    1.3106   -6.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    2.7724   -5.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    1.8307   -8.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    0.2690   -7.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925    1.0314   -7.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123    1.3283   -5.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    7.9042   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 28  1  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <External_ID>
AZ1158

> <First Sample Reg. Date>
8/15/03

> <SAU Gyr IC50 (µM)>
0.0111

> <SAU Gyr Ki (µM)>
0.00919

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
1.97

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1163
  -OEChem-02281814133D

 44 46  0     0  0  0  0  0  0999 V2000
   -4.1421   -1.2086    2.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -1.6300    3.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -2.2969    2.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590   -2.9630    4.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    2.8862    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    3.8879   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    2.2139   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    3.6337   -2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -2.3904    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    4.6029    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.1445    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -0.5003   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    0.3194    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    0.9523   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.4933   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055   -3.9151    5.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    2.5886   -1.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -3.3577    3.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    4.2652   -1.4846 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    1.1905   -0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -1.5381    1.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    4.0058   -3.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -3.1789    0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    4.3537    1.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158    5.5722   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    0.3601    2.0845 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599   -0.6616    4.8695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    2.5483    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100   -1.3330   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -1.7933    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -0.6889   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441   -0.6542   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    0.5066    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    0.5340    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    1.6154   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    1.1773    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.5034   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307   -4.4302    4.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -4.6872    5.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033   -3.4153    6.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -4.2886    2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031    5.0346   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -0.8683    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577    6.0758    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 26  1  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  2  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
  5 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <External_ID>
AZ1163

> <First Sample Reg. Date>
8/26/03

> <SAU Gyr IC50 (µM)>
0.0117

> <SAU Gyr Ki (µM)>
0.0107

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
10.5

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1160
  -OEChem-02281814133D

 57 59  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    4.9136   -3.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    5.1284   -2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    3.7514   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    6.3323   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    0.8784   -9.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    0.9610   -7.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    2.2439   -7.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    2.3104   -5.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8146   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    6.6215   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    7.1438   -3.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    3.5180   -5.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    4.3371   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    5.6309   -4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.7362   -9.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -0.0357   -9.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.8717   -9.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0897   -7.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347    0.9149   -7.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    3.1207   -7.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    2.3167   -7.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    1.4672   -5.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    2.3035   -5.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    7.9596   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 30  1  0  0  0  0
  5  7  2  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
  9 29  1  0  0  0  0
 10 26  2  0  0  0  0
 10 28  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <External_ID>
AZ1160

> <First Sample Reg. Date>
8/19/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00855

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
2.93

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1166
  -OEChem-02281814133D

 48 50  0     0  0  0  0  0  0999 V2000
    0.7583    3.7699   -4.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    4.9282   -3.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    2.8346   -3.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    4.2162   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    5.1514   -2.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    6.3595   -2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    7.9335   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537    6.9604   -2.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    6.7526   -0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    3.5963   -5.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    5.6500   -4.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    1.9358   -3.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    4.3902   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    8.1361    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635    7.7922   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    8.7761   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 12 22  1  0  0  0  0
 12 24  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <External_ID>
AZ1166

> <First Sample Reg. Date>
8/26/03

> <SAU Gyr IC50 (µM)>
0.457

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
4.4

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1167
  -OEChem-02281814133D

 55 58  0     0  0  0  0  0  0999 V2000
   -4.5067    3.3253   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573   10.9242   -4.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9945   12.0656   -5.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774    1.9977   -2.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168   11.2138   -3.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754   13.0180   -4.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    4.2016   -2.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    2.5009   -4.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152    0.9860   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   10.3597   -2.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    0.6898   -7.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    2.0694   -7.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    7.4301   -1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540    7.2487   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    0.6757   -6.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    2.9436   -6.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    6.4047   -3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202    6.2240   -2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    8.2083   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325   14.3874   -5.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    1.5487   -3.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    3.8224   -4.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   12.4891   -3.5532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    5.5361   -2.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534    2.0685   -5.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    9.1574   -2.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    1.1975   -0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   10.7404   -1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -0.2665   -2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8037    9.4687   -4.6880 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8882   12.2241   -6.7072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    3.6551   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -0.1153   -7.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405    0.5882   -6.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    2.3937   -8.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    2.0863   -8.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    6.9019   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828    8.1149   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    7.8036   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876    6.7103   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.3699   -6.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -0.0096   -5.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    3.2739   -6.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    3.8335   -6.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    6.9132   -3.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    5.8077   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    5.5028   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    6.7182   -3.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    8.8112   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374   15.1241   -4.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   14.6785   -4.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517   14.4925   -6.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   12.9663   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    8.8815   -3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189   -0.9572   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  2  0  0  0  0
  9 29  1  0  0  0  0
 10 26  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 25  1  0  0  0  0
 17 24  1  0  0  0  0
 18 24  1  0  0  0  0
 19 26  1  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 26 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <External_ID>
AZ1167

> <First Sample Reg. Date>
8/28/03

> <SAU Gyr IC50 (µM)>
0.0537

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.5

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1162
  -OEChem-02281814133D

 50 52  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    9.4791   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    8.7014   -2.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    6.8166   -4.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    7.3130   -2.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    3.9178   -5.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    2.8521   -5.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529    4.5968   -5.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224    9.1408   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    9.3597   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   10.5499   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    9.0447   -3.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    8.8212   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 27  1  0  0  0  0
  2  6  2  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <External_ID>
AZ1162

> <First Sample Reg. Date>
8/25/03

> <SAU Gyr IC50 (µM)>
0.383

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
4.4

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1164
  -OEChem-02281814133D

 49 51  0     0  0  0  0  0  0999 V2000
   -4.1421   -1.2086    2.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -1.6300    3.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -2.2969    2.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590   -2.9630    4.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    2.8862    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    3.8879   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    2.2139   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    3.6337   -2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -2.3904    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    4.6029    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.1445    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -0.5003   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    0.3194    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    0.9523   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.4933   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055   -3.9151    5.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    7.6331    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    2.5886   -1.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -3.3577    3.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    4.2652   -1.4846 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    1.1905   -0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -1.5381    1.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    5.9154    0.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    4.0058   -3.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -3.1789    0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    4.0409    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    6.6367    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    0.3601    2.0845 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599   -0.6616    4.8695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    2.5483    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100   -1.3330   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -1.7933    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -0.6889   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441   -0.6542   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    0.5066    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    0.5340    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    1.6154   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    1.1773    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.5034   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307   -4.4302    4.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -4.6872    5.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033   -3.4153    6.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    8.2051    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919    8.2970   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    7.1475   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -4.2886    2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031    5.0346   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -0.8683    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    6.3809   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 28  1  0  0  0  0
  2  4  2  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  2  0  0  0  0
  9 22  1  0  0  0  0
  9 25  2  0  0  0  0
 10 23  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 27  1  0  0  0  0
 23 27  1  0  0  0  0
  5 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <External_ID>
AZ1164

> <First Sample Reg. Date>
8/26/03

> <SAU Gyr IC50 (µM)>
0.0113

> <SAU Gyr Ki (µM)>
0.0087

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.3

> <Mean LogD>
0.04

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1171
  -OEChem-02281814133D

 40 42  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    4.9947   -3.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    6.3022   -3.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.9130   -3.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    2.7768   -3.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    7.3662   -2.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    6.3416   -4.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    4.7202   -1.5584 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    7.2398   -5.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 24  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  2  0  0  0  0
  5 23  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <External_ID>
AZ1171

> <First Sample Reg. Date>
9/2/03

> <SAU Gyr IC50 (µM)>
0.0212

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
5.9

> <Mean LogD>
-0.45

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1170
  -OEChem-02281814133D

 46 48  0     0  0  0  0  0  0999 V2000
    0.3288    4.1843   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0846   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7713   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9092   -3.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    8.3253   -2.8398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    7.1548   -3.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354    6.5882   -0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.5084   -5.7859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3538   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    8.4891   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    8.1365   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    6.9130   -4.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
 21 22  1  0  0  0  0
  1 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <External_ID>
AZ1170

> <First Sample Reg. Date>
9/2/03

> <SAU Gyr IC50 (µM)>
0.0634

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>
2.59

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1161
  -OEChem-02281814133D

 60 62  0     1  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    9.0750   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    5.2531   -8.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    4.5648   -6.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    4.2006   -7.7816 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    7.1514   -3.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    6.5930   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    4.8753  -10.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    4.1288   -7.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    8.3329   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    9.9967   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    8.4731   -4.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    9.3232   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    6.2330   -8.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    5.3299   -8.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    4.6516   -6.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555    5.5077   -6.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    3.2109   -8.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    6.9324   -4.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    5.5654  -10.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    5.0105   -7.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 33  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 31  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 26  1  0  0  0  0
 10 28  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 25 32  1  0  0  0  0
  1 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <External_ID>
AZ1161

> <First Sample Reg. Date>
8/19/03

> <SAU Gyr IC50 (µM)>
0.0315

> <SAU Gyr Ki (µM)>
0.0293

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
2.2

> <Mean LogD>
2.11

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1173
  -OEChem-02281814133D

 44 46  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    6.8358   -4.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    7.3251   -2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    3.9178   -5.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    2.8521   -5.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529    4.5968   -5.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    8.2567   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 25  1  0  0  0  0
  2  6  2  0  0  0  0
  2 26  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <External_ID>
AZ1173

> <First Sample Reg. Date>
9/4/03

> <SAU Gyr IC50 (µM)>
<0.0172

> <SAU Gyr Ki (µM)>
0.012

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.396

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>
0.88

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1165
  -OEChem-02281814133D

 58 60  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    1.2232   -9.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -0.0773   -7.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    2.2957   -7.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    2.3600   -5.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    1.0640   -7.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    6.6458   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    7.0768   -3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    2.0837   -9.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    1.3812   -9.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.3287   -9.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -0.1804   -6.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -0.9955   -7.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    0.0569   -8.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    2.2788   -7.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    3.1556   -7.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    2.3705   -5.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    1.5092   -5.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    7.9052   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 30  1  0  0  0  0
  9 27  2  0  0  0  0
  9 29  1  0  0  0  0
 10 25  1  0  0  0  0
 10 28  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 30  1  0  0  0  0
  1 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <External_ID>
AZ1165

> <First Sample Reg. Date>
8/26/03

> <SAU Gyr IC50 (µM)>
0.0211

> <SAU Gyr Ki (µM)>
0.0191

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
15

> <Mean LogD>
0.62

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1177
  -OEChem-02281814133D

 60 63  0     0  0  0  0  0  0999 V2000
   -4.5067    3.3253   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573   10.9242   -4.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9945   12.0656   -5.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774    1.9977   -2.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168   11.2138   -3.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754   13.0180   -4.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    4.2016   -2.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    2.5009   -4.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152    0.9860   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   10.3597   -2.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    0.6898   -7.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    2.0694   -7.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    7.4301   -1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540    7.2487   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    0.6757   -6.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    2.9436   -6.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    6.4047   -3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202    6.2240   -2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    8.2083   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325   14.3874   -5.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806   -2.5654   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    1.5487   -3.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    3.8224   -4.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   12.4891   -3.5532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    5.5361   -2.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534    2.0685   -5.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342   -0.3224   -2.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    9.1574   -2.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6894    1.2475   -0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   10.7404   -1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570   -1.2937   -1.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8037    9.4687   -4.6880 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8882   12.2241   -6.7072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    3.6551   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -0.1153   -7.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405    0.5882   -6.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    2.3937   -8.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    2.0863   -8.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    6.9019   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828    8.1149   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    7.8036   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876    6.7103   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.3699   -6.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -0.0096   -5.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    3.2739   -6.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    3.8335   -6.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    6.9132   -3.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    5.8077   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    5.5028   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    6.7182   -3.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    8.8112   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374   15.1241   -4.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   14.6785   -4.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517   14.4925   -6.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576   -3.3334   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -2.7765   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439   -2.5530   -2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   12.9663   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574   -0.5636   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    8.8815   -3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 28  1  0  0  0  0
 10 30  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 25  1  0  0  0  0
 18 25  1  0  0  0  0
 19 28  1  0  0  0  0
 21 31  1  0  0  0  0
 27 31  1  0  0  0  0
  1 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 24 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <External_ID>
AZ1177

> <First Sample Reg. Date>
9/8/03

> <SAU Gyr IC50 (µM)>
0.0476

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.6

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1168
  -OEChem-02281814133D

 63 65  0     0  0  0  0  0  0999 V2000
    1.8838    3.9997   -2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -3.7697   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696   -5.1246   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    4.9067   -3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -3.2323    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -5.3738    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    3.9357   -3.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    5.9434   -3.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -1.8513    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    1.3581    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    1.1621    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    1.5650   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    1.3726   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.5551    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -6.5985    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5684    5.9283   -6.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289    5.4199   -7.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    8.6018   -6.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    4.7120   -5.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    4.8934   -4.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    4.9037   -3.8104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    2.9964   -2.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -4.2163    1.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    6.8099   -4.7786 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -0.8400    0.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    5.7653   -6.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    6.0822   -3.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094   -1.6789    2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    3.9029   -3.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    7.8107   -5.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -2.9679   -1.7782 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -6.2347   -1.3800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    4.0280   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    2.3415    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    0.8690    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    0.5337   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    2.1347    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    0.6127   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    2.2420    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.9149   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.4054   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    0.5738    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -7.2074    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -6.3711    2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -7.2307    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190    6.1870   -5.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0529    4.9996   -6.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579    6.7250   -6.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    5.3019   -7.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    6.2074   -8.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    4.4820   -7.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    9.3851   -6.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    9.0485   -5.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    7.9638   -7.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006    3.7376   -5.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    4.7998   -4.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    5.8748   -4.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157    4.8061   -5.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -4.1051    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    6.7278   -5.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.0545    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 33  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  8 31  1  0  0  0  0
  9 26  1  0  0  0  0
  9 29  2  0  0  0  0
 10 27  1  0  0  0  0
 10 30  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 26 32  1  0  0  0  0
  1 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <External_ID>
AZ1168

> <First Sample Reg. Date>
9/2/03

> <SAU Gyr IC50 (µM)>
0.0258

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
10.53

> <Mean LogD>
1.95

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1169
  -OEChem-02281814133D

 56 58  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    3.2924   -9.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    2.3600   -5.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    2.2772   -7.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    6.6458   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    4.8441   -7.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    3.5785   -7.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    7.0768   -3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    3.6444   -7.9425 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    4.0963  -10.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    2.3388   -9.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    3.2378  -10.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    1.5195   -5.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    2.3413   -5.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    2.2898   -7.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.3752   -7.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    7.9052   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 30  1  0  0  0  0
  9 25  2  0  0  0  0
  9 29  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 27 31  2  0  0  0  0
 28 31  2  0  0  0  0
  1 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <External_ID>
AZ1169

> <First Sample Reg. Date>
9/2/03

> <SAU Gyr IC50 (µM)>
0.0132

> <SAU Gyr Ki (µM)>
0.00547

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
4

> <Mean LogD>
-0.54

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1174
  -OEChem-02281814133D

 57 60  0     0  0  0  0  0  0999 V2000
    4.4535   -0.4255    4.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0736   -3.5703    7.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3480   -4.1832    7.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    0.3190    3.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607   -4.4403    8.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1751   -5.4091    8.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201   -1.4371    4.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -0.9132    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    1.4099    3.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922   -4.2797    8.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -4.4555    6.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -2.4098    7.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -3.6062    4.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891   -1.5867    6.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743   -2.5675   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036   -0.4346   -1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610   -2.5478    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591   -0.3350   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466   -3.8886    7.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1418   -6.4701    8.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392    0.1018    2.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.7100    2.7773 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8415   -5.5548    8.7610 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005   -1.8259   -2.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560   -2.2034    5.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -1.1672    0.5176 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775   -4.0851    7.3318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.7632    4.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028   -4.3060    9.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    2.0352    2.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7474   -2.0375    7.1233 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8184   -3.5215    7.3311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -0.2263    5.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -4.4920    6.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410   -5.4857    5.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262   -1.9775    8.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -2.3321    7.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716   -3.6852    4.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -4.0007    3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030   -0.5705    6.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727   -1.5078    6.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724   -2.1465   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162   -3.6054   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    0.1053   -2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761    0.0498   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345   -3.1288    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430   -3.0349    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.7172   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266   -0.6560   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -4.4459    8.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5491   -6.3229    9.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6846   -7.4737    8.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9926   -6.4984    8.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238   -6.3614    9.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4731   -1.8537   -3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4588   -4.0123    6.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    2.7745    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 28  2  0  0  0  0
  9 30  1  0  0  0  0
 10 27  1  0  0  0  0
 10 29  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
  1 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 27 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <External_ID>
AZ1174

> <First Sample Reg. Date>
9/4/03

> <SAU Gyr IC50 (µM)>
0.0135

> <SAU Gyr Ki (µM)>
0.0103

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
9.7

> <Mean LogD>
-0.09

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1176
  -OEChem-02281814133D

 50 52  0     0  0  0  0  0  0999 V2000
    0.1297    4.8590   -3.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    3.5124   -4.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    5.2194   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    3.0175   -5.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    8.1463    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    6.7854   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    2.5807   -3.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    4.3418   -1.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    3.7109   -6.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    1.6679   -5.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    6.9338   -2.0136 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    5.5792   -4.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    8.8335   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    8.6002    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    8.0462    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    6.1162    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    6.3344   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    1.3237   -6.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 27  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
  1 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <External_ID>
AZ1176

> <First Sample Reg. Date>
9/5/03

> <SAU Gyr IC50 (µM)>
0.0602

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.7

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1172
  -OEChem-02281814133D

 55 57  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    4.9136   -3.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    5.1284   -2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    3.7514   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    6.3323   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    2.1418   -9.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    2.3104   -5.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.2186   -7.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8146   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    6.6215   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    7.1438   -3.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    3.5180   -5.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    2.2047   -7.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    4.3371   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    5.6309   -4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    2.1328   -9.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    1.2379   -9.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    3.0199   -9.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.3235   -5.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    1.4721   -5.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.2993   -7.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    3.0859   -7.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    7.9596   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 30  1  0  0  0  0
  5  7  2  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 21  1  0  0  0  0
  9 28  1  0  0  0  0
 10 25  2  0  0  0  0
 10 27  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <External_ID>
AZ1172

> <First Sample Reg. Date>
9/2/03

> <SAU Gyr IC50 (µM)>
0.0101

> <SAU Gyr Ki (µM)>
0.00431

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.1

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1180
  -OEChem-02281814133D

 45 47  0     0  0  0  0  0  0999 V2000
    0.7583    3.7699   -4.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    4.9282   -3.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    2.8346   -3.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    4.2162   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    5.1514   -2.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    6.3595   -2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    6.6577   -0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    7.1630   -3.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    3.5963   -5.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    5.6500   -4.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    1.9358   -3.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    4.3902   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    7.9814   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <External_ID>
AZ1180

> <First Sample Reg. Date>
9/9/03

> <SAU Gyr IC50 (µM)>
0.0383

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1184
  -OEChem-02281814133D

 37 39  0     0  0  0  0  0  0999 V2000
    0.3145    4.9933   -3.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    3.9122   -3.8954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    2.7768   -3.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    4.7193   -1.5560 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    5.9783   -3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 21  1  0  0  0  0
  3  5  2  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
  1 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <External_ID>
AZ1184

> <First Sample Reg. Date>
9/16/03

> <SAU Gyr IC50 (µM)>
<0.116

> <SAU Gyr Ki (µM)>
0.0332

> <Sau516 MIC (µg/ml)>
5.66

> <Sau516  MIC (µM)>
11.78

> <Mean Human Prot binding (% free)>
3.56

> <Mean LogD>
2.73

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1175
  -OEChem-02281814133D

 60 63  0     0  0  0  0  0  0999 V2000
    0.1644   -0.4962    3.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -5.0295    9.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -5.8477   10.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.4319    2.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -5.7942    8.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -7.0876   10.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.5899    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -0.7987    3.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    1.6234    2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -5.4144    7.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -4.8642    4.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -3.0620    5.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -3.9454    4.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -2.1660    5.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244    0.0637    2.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539   -2.3219    2.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848   -0.0242    2.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225   -2.3324    3.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -4.5516    5.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -8.3233   11.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215   -1.4411    2.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    0.3119    2.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.7740    3.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -7.0436    9.4806 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -2.5394    4.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -0.9563    3.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112   -1.3829    2.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -4.9788    6.6681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    1.9122    2.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -5.4837    7.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    2.4275    1.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -3.4002    9.6168 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -5.3789   12.3004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -0.3713    3.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -4.7381    3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -5.9096    4.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -2.8190    6.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -2.8353    4.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -4.1671    5.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -4.1452    3.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -1.1231    5.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -2.2484    6.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    1.0693    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586   -0.0702    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -2.7305    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804   -2.9788    3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0697    0.6869    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    0.2873    3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938   -2.0943    4.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111   -3.3492    3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -5.1318    5.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -8.3564   12.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -9.2290   10.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -8.4130   12.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060   -2.4554    2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5406   -1.1571    4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0092   -0.7564    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -7.8149    9.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -4.8885    6.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628    3.2359    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  9 29  2  0  0  0  0
  9 31  1  0  0  0  0
 10 28  1  0  0  0  0
 10 30  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 21 27  1  0  0  0  0
  1 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 24 58  1  0  0  0  0
 28 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <External_ID>
AZ1175

> <First Sample Reg. Date>
9/4/03

> <SAU Gyr IC50 (µM)>
0.0109

> <SAU Gyr Ki (µM)>
0.00911

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0.3

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1178
  -OEChem-02281814133D

 56 58  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    9.0750   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    4.1733   -7.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    4.5648   -6.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    7.1514   -3.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    6.5930   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    4.0710   -7.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    8.3329   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    9.9967   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    8.4731   -4.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    9.3232   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    4.9263   -8.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929    3.2010   -8.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    4.6533   -6.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    5.5101   -6.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    6.9324   -4.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.8202   -8.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 24 30  1  0  0  0  0
  1 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <External_ID>
AZ1178

> <First Sample Reg. Date>
9/9/03

> <SAU Gyr IC50 (µM)>
0.012

> <SAU Gyr Ki (µM)>
0.0125

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.7

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1186
  -OEChem-02281814133D

 44 46  0     0  0  0  0  0  0999 V2000
    0.2365    3.9215   -3.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    5.0819   -3.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    6.4273   -3.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7599   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    7.9309   -5.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    6.6554   -4.7851 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    7.4051   -2.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    4.7154   -1.5338 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    3.8638   -4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    7.8334   -5.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    8.4174   -4.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    5.8760   -5.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <External_ID>
AZ1186

> <First Sample Reg. Date>
9/16/03

> <SAU Gyr IC50 (µM)>
0.0607

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
2.6

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1187
  -OEChem-02281814133D

 47 49  0     0  0  0  0  0  0999 V2000
    0.1367    4.8586   -3.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    5.2199   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.5115   -4.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    6.6114   -2.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    1.6736   -5.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346    4.3424   -1.5695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    2.5799   -3.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    7.5597   -2.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    6.7862   -0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356    3.0722   -5.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    5.5820   -4.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    1.4553   -6.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    1.1334   -4.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    1.3655   -5.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    7.7230   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  2  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 26  1  0  0  0  0
  1 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <External_ID>
AZ1187

> <First Sample Reg. Date>
9/17/03

> <SAU Gyr IC50 (µM)>
<0.112

> <SAU Gyr Ki (µM)>
0.124

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1183
  -OEChem-02281814133D

 55 57  0     0  0  0  0  0  0999 V2000
    0.1297    4.8590   -3.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    3.5124   -4.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    5.2194   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    3.0175   -5.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    8.1463    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -0.2277   -6.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    6.7854   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    2.5807   -3.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    4.3418   -1.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    1.6484   -5.5800 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    3.7542   -6.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    1.1816   -6.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    6.9338   -2.0136 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    5.5792   -4.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    8.8335   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    8.6002    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    8.0462    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -0.6093   -7.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -0.6918   -6.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -0.4572   -6.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    6.1162    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    6.3344   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    1.0242   -4.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 29  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 24 28  1  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <External_ID>
AZ1183

> <First Sample Reg. Date>
9/15/03

> <SAU Gyr IC50 (µM)>
1.16

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1181
  -OEChem-02281814133D

 58 60  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    2.2356   -6.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    1.2253   -7.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    9.0736   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    7.1506   -3.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    6.5926   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    8.3319   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    2.8565   -7.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    1.3106   -6.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    2.7724   -5.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    1.8307   -8.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    0.2690   -7.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925    1.0314   -7.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    9.9952   -3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    8.4713   -4.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    9.3221   -4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123    1.3283   -5.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    6.9314   -4.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 30  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 26  1  0  0  0  0
 10 28  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 25 29  1  0  0  0  0
  1 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <External_ID>
AZ1181

> <First Sample Reg. Date>
9/15/03

> <SAU Gyr IC50 (µM)>
0.0591

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>
1.67

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1182
  -OEChem-02281814133D

 53 55  0     0  0  0  0  0  0999 V2000
    0.1297    4.8590   -3.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    3.5124   -4.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    5.2194   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    3.0175   -5.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    8.1463    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    1.0518   -6.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    6.7854   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    2.5807   -3.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    4.3418   -1.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    3.7297   -6.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.6603   -5.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    6.9338   -2.0136 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    5.5792   -4.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    8.8335   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    8.6002    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    8.0462    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -0.0264   -6.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847    1.4818   -7.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    1.2437   -6.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    6.1162    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    6.3344   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 28  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <External_ID>
AZ1182

> <First Sample Reg. Date>
9/15/03

> <SAU Gyr IC50 (µM)>
2.67

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1185
  -OEChem-02281814133D

 52 54  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    4.9136   -3.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    5.1284   -2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    3.7514   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    6.3323   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    2.2185   -7.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    2.3104   -5.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8146   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    6.6215   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    7.1438   -3.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    2.2046   -7.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    3.5180   -5.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    4.3371   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    5.6309   -4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    1.2994   -7.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    3.0859   -7.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    2.3235   -5.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    1.4720   -5.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    7.9596   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    2.1454   -8.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 29  1  0  0  0  0
  5  7  2  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  2  0  0  0  0
 10 26  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <External_ID>
AZ1185

> <First Sample Reg. Date>
9/16/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00331

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1179
  -OEChem-02281814133D

 61 63  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    9.0750   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    2.4578   -9.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    4.5648   -6.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    4.1841   -7.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    7.1514   -3.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    6.5930   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    1.5892   -7.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    2.8175   -8.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    8.3329   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    2.6500   -8.2196 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    9.9967   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    8.4731   -4.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    9.3232   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    1.5230  -10.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    3.3055  -10.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    2.4330  -10.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    5.5024   -6.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    4.6928   -6.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    4.0610   -7.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    4.9342   -8.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    6.9324   -4.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 34  1  0  0  0  0
  3  6  2  0  0  0  0
  3 35  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 31  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 26  1  0  0  0  0
 10 28  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 25 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  2  0  0  0  0
  1 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 23 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
M  END
> <External_ID>
AZ1179

> <First Sample Reg. Date>
9/9/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00936

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
2.933

> <Mean LogD>
2.28

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1188
  -OEChem-02281814133D

 52 54  0     0  0  0  0  0  0999 V2000
    0.1367    4.8586   -3.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    5.2199   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.5115   -4.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    6.6114   -2.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    1.6736   -5.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    8.3287    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346    4.3424   -1.5695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    2.5799   -3.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    6.8796   -0.7853 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    7.5323   -2.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356    3.0722   -5.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    8.2332   -0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    5.5820   -4.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    1.4553   -6.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    1.1334   -4.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    1.3655   -5.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    9.3730    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    7.9405    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    7.7366    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    6.1482   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 23 28  1  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <External_ID>
AZ1188

> <First Sample Reg. Date>
9/17/03

> <SAU Gyr IC50 (µM)>
0.714

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1190
  -OEChem-02281814133D

 54 56  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    2.2356   -6.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    1.2253   -7.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    7.1754   -3.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    6.5820   -0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    2.8565   -7.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    1.3106   -6.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    2.7724   -5.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    1.8307   -8.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    0.2690   -7.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925    1.0314   -7.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123    1.3283   -5.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    6.9346   -4.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    8.0445   -2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 28  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <External_ID>
AZ1190

> <First Sample Reg. Date>
9/17/03

> <SAU Gyr IC50 (µM)>
0.0579

> <SAU Gyr Ki (µM)>
0.0422

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.5

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1191
  -OEChem-02281814133D

 62 65  0     0  0  0  0  0  0999 V2000
    6.0665   -0.3673    3.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9418   -7.7425    6.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108   -9.1323    6.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948    0.3753    2.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9191   -7.1084    7.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118   -9.3052    7.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201   -1.4371    4.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591   -0.9653    2.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    1.5247    2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0209   -5.6576    7.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -2.8715    7.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775   -2.7163    6.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -2.8814    6.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224   -2.7276    4.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -2.6375    2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -1.2262    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -1.9195    2.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -0.4566    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275   -3.4191    7.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5584  -10.5239    8.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    3.9032   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    0.1035    2.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -1.7660    3.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -8.0682    8.4793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -1.7410    1.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560   -2.2034    5.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -1.2770    2.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    2.2103    1.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492   -4.8520    7.2425 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.9070    2.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9441   -5.2547    8.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233    3.3231    0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986   -7.0069    4.7599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7805  -10.3578    5.3490 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0384   -0.1235    4.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190   -1.8369    7.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -3.4406    8.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722   -3.1735    6.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -1.6729    6.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.9127    5.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -2.3712    6.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8265   -2.1092    4.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2111   -3.7467    4.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -3.5072    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289   -3.0156    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.5595   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -2.0541   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464   -1.1615    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -2.6486    3.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.1691    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.4732    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4745   -3.2424    8.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397  -10.9381    8.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952  -10.3304    9.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028  -11.3138    8.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    4.7695   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595    4.2073   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    3.1627   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305   -7.8907    9.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -2.2539    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258    1.9283    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526   -5.2489    6.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 33  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 26  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 29  1  0  0  0  0
 10 31  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 18 27  1  0  0  0  0
 19 29  1  0  0  0  0
 21 32  1  0  0  0  0
 28 32  1  0  0  0  0
  1 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
M  END
> <External_ID>
AZ1191

> <First Sample Reg. Date>
9/23/03

> <SAU Gyr IC50 (µM)>
0.0309

> <SAU Gyr Ki (µM)>
0.0272

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
4.233

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1192
  -OEChem-02281814133D

 57 59  0     0  0  0  0  0  0999 V2000
    0.1357    4.8586   -3.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    5.2199   -2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    3.5115   -4.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    6.6116   -2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    1.7230   -7.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    8.3306    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    2.3335   -6.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346    4.3424   -1.5695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    2.5799   -3.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    6.8805   -0.7862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    7.5323   -2.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    1.6486   -5.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    3.9092   -6.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    8.2344   -0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    2.8468   -5.6162 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    5.5825   -4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    0.8382   -7.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    2.4375   -8.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    1.4231   -8.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    9.3751    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    7.9417    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    7.7392    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    3.2191   -6.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    1.6133   -5.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    6.1493   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 31  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 24 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  2  0  0  0  0
  1 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <External_ID>
AZ1192

> <First Sample Reg. Date>
9/23/03

> <SAU Gyr IC50 (µM)>
0.271

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1189
  -OEChem-02281814133D

 65 68  0     0  0  0  0  0  0999 V2000
    1.3883   -0.6134    4.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -8.4449    5.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -9.8127    5.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    0.3188    3.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -7.9533    6.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229  -10.1153    5.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.5899    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.6944    1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    1.3928    4.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -6.5805    6.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -3.4099    4.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -3.5143    6.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -3.1651    3.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -3.2670    5.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    0.2815   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -1.3077   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -0.2142   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -1.7528   -1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -4.1809    5.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763  -11.3748    5.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -1.0758   -3.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047    4.1309    3.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.3083    2.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -1.6607    2.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -8.9774    6.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -2.5394    4.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.7367    0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -0.6556   -2.3271 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    2.2828    3.8712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   -5.5696    5.6227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    1.5419    5.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -6.4130    7.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    3.3197    4.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -7.5818    5.5581 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7982  -10.8800    4.7861 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -0.5781    5.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545   -2.4392    4.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -3.9397    4.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -4.1179    7.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -2.5492    6.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -4.1101    3.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -2.5118    2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -2.6852    6.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -4.2198    5.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    0.5214    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    1.2107   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -0.5614   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -2.1746    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    0.6084   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -1.0309   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -2.6184   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -2.0824   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -4.1888    6.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491  -11.9721    6.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354  -11.1949    5.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717  -12.0002    4.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131   -1.4029   -4.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -1.9046   -3.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -0.2454   -4.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002    4.9423    4.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    4.5400    2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566    3.5180    3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -8.9044    6.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    2.1924    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -5.7770    4.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 34  1  0  0  0  0
  3  6  2  0  0  0  0
  3 35  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  8 23  2  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 30  1  0  0  0  0
 10 32  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  1  0  0  0  0
 19 30  1  0  0  0  0
 21 28  1  0  0  0  0
 22 33  1  0  0  0  0
 29 33  1  0  0  0  0
  1 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 25 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
M  END
> <External_ID>
AZ1189

> <First Sample Reg. Date>
9/17/03

> <SAU Gyr IC50 (µM)>
0.0286

> <SAU Gyr Ki (µM)>
0.0189

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.467

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1197
  -OEChem-02281814133D

 43 46  0     0  0  0  0  0  0999 V2000
    0.2364    3.9218   -3.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    5.0821   -3.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    6.4070   -3.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7601   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    7.4905   -2.7716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    8.5282   -3.5829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107    8.0879   -4.7887 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    6.7617   -4.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    4.7153   -1.5334 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    3.8604   -4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    6.1949   -5.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8 16  2  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <External_ID>
AZ1197

> <First Sample Reg. Date>
9/30/03

> <SAU Gyr IC50 (µM)>
0.0302

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<1.4

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1194
  -OEChem-02281814133D

 40 43  0     1  0  0  0  0  0999 V2000
    2.4760    1.0999   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -0.2686   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    1.6647    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.0920   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    0.8817   -3.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    1.4722   -6.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786    0.8715   -5.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    0.8431    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -0.5233   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673    0.0672   -3.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640    0.1086   -4.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832    1.0985   -7.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   -0.2821   -1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -2.6920    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    1.2146    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -1.2069    0.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0579    0.0067    0.1137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1445   -2.0103    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252   -0.4036   -3.6617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    0.2721   -1.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -1.0384   -1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -3.0944    0.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -2.8047    2.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3696    0.0390   -6.2353 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581    1.5524   -8.7171 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    1.7262   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226   -0.6883   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    2.7211    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -2.1473   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    1.3946   -3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    2.1216   -6.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    1.3237    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    2.1508    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -1.8525   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -0.1743    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -2.7718    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -1.3375    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0074   -1.0168   -3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    0.8401   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -3.2462    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 11 24  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 18  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  6  0  0  0
 17 35  1  1  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <External_ID>
AZ1194

> <First Sample Reg. Date>
9/23/03

> <SAU Gyr IC50 (µM)>
>400

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0.05

> <Mean LogD>
1.74

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1199
  -OEChem-02281814133D

 44 46  0     0  0  0  0  0  0999 V2000
    0.3308    5.0818   -3.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    3.9211   -3.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    3.8771   -5.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    2.7596   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    2.6852   -5.8014 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    5.0220   -5.9357 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    2.7502   -7.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    4.7156   -1.5344 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    6.0960   -3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    5.9406   -5.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    4.9666   -6.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    1.8152   -7.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 17 23  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <External_ID>
AZ1199

> <First Sample Reg. Date>
9/30/03

> <SAU Gyr IC50 (µM)>
0.0657

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.533

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1200
  -OEChem-02281814133D

 60 62  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0847   -2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    2.3858   -5.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    3.2907   -8.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    9.0750   -3.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    3.4773   -6.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9094   -3.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    7.1514   -3.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351    6.5932   -0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    4.6639   -6.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    2.1726   -6.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    8.3330   -2.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.5061   -5.8025 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    4.3536   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    1.3958   -6.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    2.5154   -4.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803    2.4046   -6.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    2.3185   -8.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    4.0710   -8.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    3.3405   -8.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    9.9967   -3.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    8.4731   -4.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    9.3231   -4.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    4.4556   -6.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566    6.9323   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 33  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 26  1  0  0  0  0
 10 28  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 25 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  2  0  0  0  0
  1 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 23 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <External_ID>
AZ1200

> <First Sample Reg. Date>
10/2/03

> <SAU Gyr IC50 (µM)>
0.0118

> <SAU Gyr Ki (µM)>
0.0101

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.7

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1195
  -OEChem-02281814133D

 59 61  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    4.9136   -3.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    5.1284   -2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    3.7514   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    6.3323   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    1.1273   -8.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -0.1524   -7.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.2249   -7.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    2.3104   -5.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8146   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    0.9873   -7.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    6.6215   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    7.1438   -3.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    3.5180   -5.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    4.3371   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    5.6309   -4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392    1.9869   -9.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    1.2758   -9.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    0.2285   -9.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -0.2411   -6.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -1.0745   -7.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -0.0273   -8.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554    2.2022   -7.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    3.0789   -7.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    2.3264   -5.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    1.4657   -5.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    7.9596   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 31  1  0  0  0  0
  5  7  2  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
 10 27  2  0  0  0  0
 10 29  1  0  0  0  0
 11 25  1  0  0  0  0
 11 28  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 30  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <External_ID>
AZ1195

> <First Sample Reg. Date>
9/23/03

> <SAU Gyr IC50 (µM)>
0.0136

> <SAU Gyr Ki (µM)>
0.0147

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
17.27

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1198
  -OEChem-02281814133D

 53 55  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230    3.8399   -6.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    3.7726   -6.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    3.9238   -5.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    6.8358   -4.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    7.3251   -2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967    3.0599   -6.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    3.7128   -7.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869    4.8103   -6.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    4.6036   -5.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    2.8626   -5.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    4.5648   -7.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    2.8148   -7.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    4.8929   -5.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    3.1524   -4.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    8.2567   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <External_ID>
AZ1198

> <First Sample Reg. Date>
9/30/03

> <SAU Gyr IC50 (µM)>
0.449

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<1.6

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1193
  -OEChem-02281814133D

 63 65  0     0  0  0  0  0  0999 V2000
    1.8838    3.9997   -2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -3.7697   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696   -5.1246   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    4.9067   -3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -3.2323    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -5.3738    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    3.9357   -3.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    5.9434   -3.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -1.8513    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    1.3581    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    1.1621    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    1.5650   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    1.3726   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.5551    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -6.5985    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    8.6018   -6.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5012    3.8905   -6.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    4.7120   -5.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    4.8934   -4.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    4.9037   -3.8104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    2.9964   -2.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -4.2163    1.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    6.8099   -4.7786 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -0.8400    0.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    3.3820   -5.7669 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    6.0822   -3.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094   -1.6789    2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7675    2.3908   -4.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    1.5193   -6.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    3.9029   -3.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    7.8107   -5.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334    2.6121   -5.6477 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -2.9679   -1.7782 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -6.2347   -1.3800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    4.0280   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    2.3415    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    0.8690    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    0.5337   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    2.1347    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    0.6127   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    2.2420    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.9149   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.4054   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    0.5738    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -7.2074    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -6.3711    2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -7.2307    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    9.3851   -6.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    9.0485   -5.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    7.9638   -7.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281    3.5221   -6.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3965    4.7682   -5.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    4.1236   -7.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    4.7747   -4.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299    5.4742   -5.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    5.8748   -4.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157    4.8061   -5.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -4.1051    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    6.7278   -5.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.0545    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994    3.2673   -6.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 35  1  0  0  0  0
  3  6  2  0  0  0  0
  3 36  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  2  0  0  0  0
 10 26  1  0  0  0  0
 10 29  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 32  1  0  0  0  0
 25 33  1  0  0  0  0
 27 34  1  0  0  0  0
 30 34  2  0  0  0  0
 31 34  2  0  0  0  0
  1 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 23 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <External_ID>
AZ1193

> <First Sample Reg. Date>
9/23/03

> <SAU Gyr IC50 (µM)>
0.0141

> <SAU Gyr Ki (µM)>
0.0146

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
2.55

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1196
  -OEChem-02281814133D

 64 66  0     0  0  0  0  0  0999 V2000
   -0.1738    2.7519   -2.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    4.8582   -3.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    3.6746   -3.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    1.3163    4.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    1.5228    6.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    0.1987    4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    0.5253    6.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    5.0700   -3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    3.4029   -4.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -0.4429    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.5475   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    0.1041    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    2.0114   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    1.5756   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -0.1132    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362    0.2413    7.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    9.3454   -1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.1639   -2.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    1.4494   -3.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338    7.7319   -2.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    6.3974   -2.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    4.1971   -2.1286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -0.2736    5.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535    2.5682   -3.8280 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    0.3584    1.8933 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141    7.9274   -1.8464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    3.8951   -5.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -1.6083    2.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    6.2299   -3.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    2.3131   -4.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444    2.2819    4.2442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    2.7761    7.2396 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    1.8213   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    5.5943   -4.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.0029   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    0.4786   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.2826    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -0.4709   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    2.6189    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    2.3842   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    1.6399   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    2.1492    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -1.1936    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -0.4270    8.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -0.2400    6.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    1.1611    7.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    9.9012   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    9.7361   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    9.5009   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    6.1035   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    7.2798   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3085    7.5150   -3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6599    1.2395   -4.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0238    1.9238   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    0.5141   -3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.7747   -3.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    8.5509   -2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    6.3744   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    5.5626   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -1.0863    5.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195    2.1678   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.3331    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5 34  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  2  0  0  0  0
 11 27  1  0  0  0  0
 11 30  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 28  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 31  1  0  0  0  0
 26 32  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
M  END
> <External_ID>
AZ1196

> <First Sample Reg. Date>
9/24/03

> <SAU Gyr IC50 (µM)>
0.0459

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
3.367

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1201
  -OEChem-02281814133D

 61 63  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    4.7905  -10.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    9.0750   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    5.1920   -8.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    4.1463   -7.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    4.5648   -6.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    7.1514   -3.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    6.5930   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    8.3329   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    3.8255  -10.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    5.5371  -10.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    4.7017  -10.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    9.9967   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    8.4731   -4.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    9.3232   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    6.1598   -8.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    5.3254   -8.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    3.1793   -7.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    3.9772   -7.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    5.5085   -6.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    4.6793   -6.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    6.9324   -4.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  2  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  8 30  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 27  1  0  0  0  0
 10 29  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
 26 31  1  0  0  0  0
  1 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 24 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
> <External_ID>
AZ1201

> <First Sample Reg. Date>
8/12/03

> <SAU Gyr IC50 (µM)>
0.0259

> <SAU Gyr Ki (µM)>
0.0351

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.1

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1206
  -OEChem-02281814133D

 48 50  0     0  0  0  0  0  0999 V2000
    1.1909    2.8353   -3.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    4.9307   -3.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    4.2167   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    3.7717   -4.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    5.1532   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    3.5396   -5.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.8459   -7.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    4.4356   -6.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    2.2037   -5.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    6.7238   -1.9217 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    1.9305   -3.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    5.6578   -4.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484    4.3854   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.7577   -7.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    2.2437   -7.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    2.2726   -7.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 12 22  1  0  0  0  0
 12 24  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <External_ID>
AZ1206

> <First Sample Reg. Date>
10/7/03

> <SAU Gyr IC50 (µM)>
0.636

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1204
  -OEChem-02281814133D

 56 58  0     0  0  0  0  0  0999 V2000
    0.3289    4.1841   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.0844   -2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.7712   -4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    6.3059   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    9.0736   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    1.4582   -7.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.9490   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    4.9090   -3.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.8182   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    7.1506   -3.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    6.5926   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    1.2403   -7.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    8.3319   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.4973   -5.8570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3534   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    9.9952   -3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    8.4713   -4.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    9.3221   -4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    2.1651   -8.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    0.5016   -7.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    1.2112   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    2.1211   -5.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    6.9314   -4.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    0.9300   -8.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 30  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 30  1  0  0  0  0
 24 29  1  0  0  0  0
  1 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <External_ID>
AZ1204

> <First Sample Reg. Date>
10/6/03

> <SAU Gyr IC50 (µM)>
0.0109

> <SAU Gyr Ki (µM)>
0.0118

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1205
  -OEChem-02281814133D

 48 50  0     0  0  0  0  0  0999 V2000
    0.2365    3.9215   -3.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    5.0819   -3.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    6.4273   -3.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    8.6581   -4.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7599   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    6.6762   -4.8269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    7.3955   -2.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    9.1327   -5.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    7.9669   -6.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    4.7154   -1.5338 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    8.1913   -5.5044 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    3.8638   -4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    9.6319   -4.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556    7.9030   -4.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    8.7110   -3.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408    5.8568   -5.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 27  1  0  0  0  0
 21 27  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  2  0  0  0  0
  1 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <External_ID>
AZ1205

> <First Sample Reg. Date>
10/7/03

> <SAU Gyr IC50 (µM)>
0.0173

> <SAU Gyr Ki (µM)>
0.00592

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
3

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1209
  -OEChem-02281814133D

 40 42  0     1  0  0  0  0  0999 V2000
   -0.4478    3.2041   -3.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    4.6573    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    4.9082    2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    4.0805   -4.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    3.6370    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418    4.0335    3.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    3.4647   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    5.2808   -2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    3.9037   -5.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    2.9972    2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    0.6860   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.4598   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    2.7422    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    1.7698    0.9616 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0576    3.8408    3.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    5.1333   -3.8368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    4.4982   -1.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    3.2655    3.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    2.6118   -1.0642 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0431    2.4094    1.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    3.0030   -6.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    3.0370    3.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    4.8558   -6.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    5.4767    0.3714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6211    6.0764    1.3960 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    6.6024   -1.9889 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    2.3666   -3.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.0003   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    0.0971   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    1.8004   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    0.8368   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    2.4277    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    3.7736    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    1.3747    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387    4.4783    4.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1712    2.7951    4.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    4.0826    3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.5359    3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.4718    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    4.7446   -7.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
  1 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  1  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <External_ID>
AZ1209

> <First Sample Reg. Date>
10/10/03

> <SAU Gyr IC50 (µM)>
1.45

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.7

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1203
  -OEChem-02281814133D

 52 54  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    2.2957   -7.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    2.3600   -5.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    1.0640   -7.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    6.6458   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    7.0768   -3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    2.2788   -7.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    3.1556   -7.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    2.3705   -5.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    1.5092   -5.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    1.0742   -8.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    0.2479   -7.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    7.9052   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 28  1  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <External_ID>
AZ1203

> <First Sample Reg. Date>
8/12/03

> <SAU Gyr IC50 (µM)>
0.0193

> <SAU Gyr Ki (µM)>
0.0193

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>
0.29

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1207
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    4.9951   -3.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    7.5759   -6.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    6.3414   -5.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    2.7768   -3.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    3.9133   -3.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    7.5715   -3.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894    4.7205   -1.5586 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    6.6296   -3.7696 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    7.8824   -6.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    8.4194   -6.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497    7.3773   -7.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    6.0454   -5.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    5.5061   -5.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 25  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  2  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 22 24  2  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <External_ID>
AZ1207

> <First Sample Reg. Date>
10/10/03

> <SAU Gyr IC50 (µM)>
0.0407

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
5.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1210
  -OEChem-02281814133D

 40 42  0     1  0  0  0  0  0999 V2000
    4.1739   -2.6628    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -2.8738   -5.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -3.3268   -6.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224   -3.5396    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -1.6220   -5.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -2.3382   -7.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -2.8679    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -4.6388    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -3.4189    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -0.7140   -4.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.7840   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -2.0972   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.9078   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.4542   -1.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3494   -2.2603   -8.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -4.5428    1.5637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.8498    1.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -1.3069   -6.5488 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -2.0126   -0.2878 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.8054   -1.2154   -3.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408   -2.5682   -0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    0.3986   -4.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -4.3631    1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -3.7318   -4.0195 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -4.8199   -7.2535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -5.8964    2.6963 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -1.8660   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -0.9293   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    0.0099   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -2.1699    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -2.9549   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -1.2630   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -0.0883   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    0.5830   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -1.8137   -9.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531   -1.6525   -9.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -3.2545   -9.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -0.4458   -6.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -2.1751   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173   -4.2895    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
  1 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  6  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <External_ID>
AZ1210

> <First Sample Reg. Date>
10/10/03

> <SAU Gyr IC50 (µM)>
10.6

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1208
  -OEChem-02281814133D

 46 48  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257    4.9952   -3.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    7.8135   -5.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    6.4686   -5.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    2.7771   -3.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    3.9137   -3.8972 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    7.0831   -2.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    7.4105   -3.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    4.7201   -1.5577 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    6.6176   -3.6427 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    8.2645   -5.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    8.4998   -5.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    7.7143   -6.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    6.0101   -5.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    5.7900   -5.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 26  1  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 17  2  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  2  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <External_ID>
AZ1208

> <First Sample Reg. Date>
10/10/03

> <SAU Gyr IC50 (µM)>
0.0472

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.8

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1213
  -OEChem-02281814133D

 58 60  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0847   -2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    9.0750   -3.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    4.1821   -8.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    4.3226   -6.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9094   -3.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    7.1514   -3.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351    6.5932   -0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    4.1989   -6.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    2.0805   -6.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    4.7736   -8.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    8.3330   -2.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.5061   -5.8025 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    4.3536   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    9.9967   -3.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    8.4731   -4.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    9.3231   -4.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    3.1256   -8.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    4.6661   -8.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    3.8739   -6.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    5.3745   -6.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566    6.9323   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    4.6538   -9.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 33  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 32  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 24 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 32  2  0  0  0  0
  1 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <External_ID>
AZ1213

> <First Sample Reg. Date>
10/17/03

> <SAU Gyr IC50 (µM)>
0.0122

> <SAU Gyr Ki (µM)>
0.0101

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
7.1

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1202
  -OEChem-02281814133D

 67 69  0     0  0  0  0  0  0999 V2000
    1.8838    3.9997   -2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -3.7697   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696   -5.1246   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    4.9067   -3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -3.2323    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -5.3738    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    3.9357   -3.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    5.9434   -3.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -1.8513    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090    4.4880   -2.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    1.3581    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    1.1621    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    1.5650   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    1.3726   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.5551    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -6.5985    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    5.9141   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0588    7.6503   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0065    5.3272   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    2.9917   -3.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    2.8821   -3.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7300    6.1663   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    4.9037   -3.8104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    2.9964   -2.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -4.2163    1.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -0.8400    0.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466    4.3019   -3.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    6.1104   -3.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094   -1.6789    2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024    3.6472   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    6.7469   -4.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    3.9029   -3.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108    5.7937   -2.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -2.9679   -1.7782 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -6.2347   -1.3800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    4.0280   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    2.3415    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    0.8690    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    0.5337   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    2.1347    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    0.6127   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    2.2420    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.9149   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.4054   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    0.5738    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -7.2074    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -6.3711    2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -7.2307    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071    4.8500    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101    6.4834    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375    6.1901    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6220    7.8358   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429    8.2478   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6475    8.0193   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5697    5.5078   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7873    4.2566   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6726    5.5987   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    2.9136   -4.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046    2.2054   -3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    1.9158   -3.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    2.9852   -2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -4.1051    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.0545    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    5.0779   -4.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    7.4501   -5.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 36  1  0  0  0  0
  3  6  2  0  0  0  0
  3 37  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  2  0  0  0  0
  7 27  1  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
  8 34  1  0  0  0  0
  9 30  2  0  0  0  0
  9 33  1  0  0  0  0
 10 28  1  0  0  0  0
 10 31  2  0  0  0  0
 11 29  1  0  0  0  0
 11 32  2  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
  1 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 26 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 33 67  1  0  0  0  0
M  END
> <External_ID>
AZ1202

> <First Sample Reg. Date>
8/12/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00873

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1214
  -OEChem-02281814133D

 51 53  0     0  0  0  0  0  0999 V2000
    0.3288    4.1843   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0846   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7713   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   10.2733   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    9.5025   -2.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    8.4319   -2.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9092   -3.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    7.1699   -3.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    6.5673   -0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.5084   -5.7859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3538   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   11.0395   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   10.1554   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    9.6671   -3.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    8.6493   -3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    8.3427   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087    6.9405   -4.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
 10 19  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 25  1  0  0  0  0
 12 27  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 19 24  1  0  0  0  0
  1 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <External_ID>
AZ1214

> <First Sample Reg. Date>
10/17/03

> <SAU Gyr IC50 (µM)>
0.191

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1215
  -OEChem-02281814133D

 61 64  0     0  0  0  0  0  0999 V2000
    0.9068   -1.8972    2.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347   -2.2932    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -1.8746    2.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -2.1687    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -1.7501    3.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -2.1462    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    2.7506    9.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    3.5220    9.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    1.6606    9.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    2.8797   11.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -2.3217    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    0.5474    9.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -2.3780    7.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -0.8026    6.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -1.9506    5.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -0.3963    5.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -3.5457    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997   -1.5238    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -3.3326   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761   -1.4190    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -1.2921    7.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    3.2198   12.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -1.6384    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372    1.7493   11.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -1.4818    4.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -2.2711    0.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -0.1941    8.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -3.0411   -0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    0.3589   10.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220   -2.7143   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -1.5709    1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.1183    7.4430 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8801    4.9738    9.4175 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -1.7998    3.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.5049   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -1.7599    3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -3.2761    7.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -2.6595    7.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    0.0414    7.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -1.6129    6.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   -1.1585    5.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -2.8114    5.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -0.1713    4.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    0.5172    5.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962   -3.9640   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -4.2683    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -2.0506    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -0.5157    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -4.2962   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -2.7151   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460   -0.7903   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793   -0.9644    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.7102    8.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    3.8456   12.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    2.3203   12.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    3.7707   12.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -0.9974    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -2.6719    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -1.2915   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    1.0824   11.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    0.0603    7.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 32  1  0  0  0  0
  8 10  2  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 28  2  0  0  0  0
 11 31  1  0  0  0  0
 12 27  1  0  0  0  0
 12 29  2  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  1  0  0  0  0
 21 27  1  0  0  0  0
 23 31  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
> <External_ID>
AZ1215

> <First Sample Reg. Date>
10/22/03

> <SAU Gyr IC50 (µM)>
0.466

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1211
  -OEChem-02281814133D

 59 61  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    4.9136   -3.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    5.1284   -2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    3.7514   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    6.3323   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    2.1087   -9.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    2.3104   -5.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    2.1195   -9.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.2186   -7.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8146   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    6.6215   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    7.1438   -3.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    0.9729   -9.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    3.5180   -5.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    2.2047   -7.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    4.3371   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    5.6309   -4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    2.0435  -10.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    3.0063   -9.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.3235   -5.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    1.4721   -5.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    2.9821   -9.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.1963   -9.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.2993   -7.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    3.0859   -7.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    7.9596   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302    0.9993   -9.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
 10 26  2  0  0  0  0
 10 28  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 31  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <External_ID>
AZ1211

> <First Sample Reg. Date>
10/15/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0039

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
10.85

> <Mean LogD>
0.28

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1220
  -OEChem-02281814133D

 50 52  0     0  0  0  0  0  0999 V2000
    0.3288    4.1843   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0846   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7713   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    8.1137   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9092   -3.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    7.1927   -3.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    6.5820   -0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    9.5332   -2.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    9.1740   -4.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    8.6860   -2.9625 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.5084   -5.7859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3538   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056    8.9740   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    7.4034   -2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    7.6310   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    6.9004   -4.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
 17 28  1  0  0  0  0
 22 28  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  2  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <External_ID>
AZ1220

> <First Sample Reg. Date>
10/24/03

> <SAU Gyr IC50 (µM)>
0.0164

> <SAU Gyr Ki (µM)>
0.0154

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.9667

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1219
  -OEChem-02281814133D

 58 61  0     0  0  0  0  0  0999 V2000
    0.9068   -1.8972    2.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347   -2.2932    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -1.8746    2.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -2.1687    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -1.7501    3.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -2.1462    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    2.7506    9.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    3.5220    9.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    1.6606    9.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    2.8797   11.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -2.3217    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    0.5474    9.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -2.3780    7.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -0.8026    6.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -1.9506    5.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -0.3963    5.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -3.5457    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997   -1.5238    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -3.3326   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761   -1.4190    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -1.2921    7.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    3.2198   12.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372    1.7493   11.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -1.4818    4.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -2.2711    0.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -0.1941    8.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718   -2.5621   -0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    0.3589   10.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220   -2.7143   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -2.1714    1.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.1183    7.4430 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8801    4.9738    9.4175 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -1.7998    3.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.5049   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -1.7599    3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -3.2761    7.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -2.6595    7.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    0.0414    7.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -1.6129    6.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   -1.1585    5.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -2.8114    5.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -0.1713    4.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    0.5172    5.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962   -3.9640   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -4.2683    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -2.0506    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -0.5157    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -4.2962   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -2.7151   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460   -0.7903   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793   -0.9644    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.7102    8.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    3.8456   12.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    2.3203   12.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    3.7707   12.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    1.0824   11.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    0.0603    7.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -2.2737    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 27  2  0  0  0  0
 11 30  1  0  0  0  0
 12 26  1  0  0  0  0
 12 28  2  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 29  1  0  0  0  0
 20 29  1  0  0  0  0
 21 26  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 26 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <External_ID>
AZ1219

> <First Sample Reg. Date>
10/23/03

> <SAU Gyr IC50 (µM)>
0.727

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0.6

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1221
  -OEChem-02281814133D

 44 46  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257    4.9952   -3.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984    7.4205   -6.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    6.1687   -5.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    2.7771   -3.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    3.9136   -3.8972 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    4.7202   -1.5577 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    6.5784   -3.7650 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    7.9274   -5.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    8.1279   -6.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    7.1580   -7.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    5.6793   -5.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    5.4607   -5.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 24  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  2  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <External_ID>
AZ1221

> <First Sample Reg. Date>
10/27/03

> <SAU Gyr IC50 (µM)>
0.0404

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1216
  -OEChem-02281814133D

 62 64  0     0  0  0  0  0  0999 V2000
   -0.1738    2.7519   -2.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    4.8582   -3.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    3.6746   -3.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    1.3163    4.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    1.5228    6.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    0.1987    4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    0.5253    6.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    5.0700   -3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    3.4029   -4.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -0.4429    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.5475   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    0.1041    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    2.0114   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    1.5756   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -0.1132    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362    0.2413    7.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660    7.6296   -7.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    6.3974   -2.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    8.8378   -5.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    7.7187   -2.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    8.9176   -4.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    4.1971   -2.1286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -0.2736    5.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    0.3584    1.8933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    2.3875   -4.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -1.6083    2.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    4.4075   -5.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    6.2299   -3.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772    7.7655   -6.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    7.7001   -4.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444    2.2819    4.2442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    2.7761    7.2396 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    1.8213   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    5.5943   -4.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.0029   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    0.4786   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.2826    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -0.4709   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    2.6189    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    2.3842   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    1.6399   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    2.1492    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -1.1936    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -0.4270    8.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -0.2400    6.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    1.1611    7.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695    6.7991   -7.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9319    8.5576   -7.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    7.4257   -8.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663    6.3748   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    5.5656   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    9.7609   -6.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    8.6426   -6.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    7.8827   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    8.5461   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559    9.7339   -4.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    9.0571   -3.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -1.0863    5.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.3331    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    4.2341   -5.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5 34  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 27  2  0  0  0  0
 10 29  1  0  0  0  0
 11 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 32  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 24 60  1  0  0  0  0
 26 61  1  0  0  0  0
 29 62  1  0  0  0  0
M  END
> <External_ID>
AZ1216

> <First Sample Reg. Date>
10/22/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00583

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.85

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1222
  -OEChem-02281814133D

 45 47  0     0  0  0  0  0  0999 V2000
    1.1909    2.8353   -3.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    4.9307   -3.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    4.2167   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    3.7717   -4.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    5.1532   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    3.5396   -5.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    4.2983   -6.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    2.3665   -5.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    6.7238   -1.9217 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    1.9305   -3.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    5.6578   -4.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484    4.3854   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    2.2010   -6.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 25  1  0  0  0  0
  7 10  2  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <External_ID>
AZ1222

> <First Sample Reg. Date>
10/27/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00516

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.4

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1218
  -OEChem-02281814133D

 65 68  0     0  0  0  0  0  0999 V2000
    1.3747   -0.6101    4.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -1.8470    2.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    0.5003    2.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -1.8048    4.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    0.5425    3.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.6944    1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    5.7436    4.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884    6.7944    4.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    6.3185    5.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    7.9794    4.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -3.0066    4.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    5.6609    6.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669    4.0044    5.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.7620    6.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    3.0072    3.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    1.7798    5.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.4619   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -1.6557   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    0.0857   -1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -1.9641   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    4.1385    6.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    9.3807    4.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -1.0355   -3.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -4.1411    6.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    7.6780    5.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    1.7218    4.5220 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.7367    0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -0.7281   -2.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    4.8632    5.5295 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -3.9180    4.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    5.8350    7.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -3.0069    5.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    4.0795    4.6337 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    6.6181    3.4639 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -0.5771    5.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -2.7787    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    1.3992    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    3.6608    5.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    4.9788    4.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    2.8480    7.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    2.3490    7.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    3.4045    3.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    2.8738    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    0.7901    5.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159    2.0810    4.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    0.9950    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    1.1521   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -1.2092   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -2.5975    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    1.0118   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.4519   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -2.5667   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -2.5727   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    4.7417    6.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269    9.7144    5.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   10.0700    4.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    9.5210    3.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -1.6413   -4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -1.5909   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -0.1124   -4.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -4.0173    7.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -4.2351    7.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -5.0405    6.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    8.3549    5.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    4.7166    4.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 33  1  0  0  0  0
  8 10  2  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  0  0  0  0
 11 30  2  0  0  0  0
 11 32  1  0  0  0  0
 12 29  1  0  0  0  0
 12 31  2  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 23 28  1  0  0  0  0
 24 32  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 29 65  1  0  0  0  0
M  END
> <External_ID>
AZ1218

> <First Sample Reg. Date>
10/23/03

> <SAU Gyr IC50 (µM)>
0.0407

> <SAU Gyr Ki (µM)>
0.0385

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1223
  -OEChem-02281814133D

 47 49  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    2.3600   -5.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    6.6458   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    7.0768   -3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    2.3094   -6.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    1.5011   -5.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    2.3567   -5.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    7.9052   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 26  1  0  0  0  0
  1 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <External_ID>
AZ1223

> <First Sample Reg. Date>
10/28/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0039

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1225
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
    3.5986   -4.5050    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -2.8737   -5.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -3.3267   -6.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -1.6220   -5.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -3.9966    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -2.3382   -7.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -2.8679    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.7140   -4.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -4.4192    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.7840   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -2.0972   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.9078   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.4542   -1.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3496   -2.2604   -8.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725   -6.0274    2.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -3.8588    1.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057   -1.3069   -6.5488 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -2.0126   -0.2878 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.8054   -1.2154   -3.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    0.3987   -4.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758   -3.8882    0.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851   -5.5085    2.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -2.6561    0.1021 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -3.7316   -4.0196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -4.8198   -7.2535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -5.3534    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -0.9299   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.0099   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -2.1644    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -2.9571   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -1.2622   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102   -0.0882   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    0.5829   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -1.8137   -9.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -1.6527   -9.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -3.2546   -9.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513   -6.8822    3.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -5.2469    3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857   -6.3496    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -0.4459   -6.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.1751   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 22  1  0  0  0  0
  1 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  6  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <External_ID>
AZ1225

> <First Sample Reg. Date>
10/28/03

> <SAU Gyr IC50 (µM)>
3.73

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1224
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
    4.1739   -2.6628    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -2.8738   -5.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -3.3268   -6.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224   -3.5396    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -1.6220   -5.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -2.3382   -7.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -2.8679    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -4.6388    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -3.4189    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -0.7140   -4.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.7840   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -2.0972   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.9078   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.4542   -1.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3494   -2.2603   -8.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637   -5.2344    1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -4.5428    1.5637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.8498    1.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -1.3069   -6.5488 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -2.0126   -0.2878 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2350   -4.3454    1.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -1.2154   -3.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -2.5571   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    0.3986   -4.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293   -4.2171    1.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -3.7318   -4.0195 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -4.8199   -7.2535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -5.8964    2.6963 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -1.8660   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -0.9293   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    0.0099   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -2.1699    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -2.9549   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -1.2630   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -0.0883   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    0.5830   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -1.8137   -9.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531   -1.6525   -9.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -3.2545   -9.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3477   -5.1514    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9255   -6.2146    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965   -5.1088    2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -0.4458   -6.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229   -5.0683    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -2.1751   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 16 25  1  0  0  0  0
 21 25  1  0  0  0  0
  1 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  6  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <External_ID>
AZ1224

> <First Sample Reg. Date>
10/28/03

> <SAU Gyr IC50 (µM)>
6.6

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.8

> <Mean LogD>
2.87

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1217
  -OEChem-02281814133D

 61 63  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    4.9136   -3.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    5.1284   -2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    3.7514   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    6.3323   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    0.6743   -9.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    2.6588   -9.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    2.3104   -5.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.2186   -7.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    2.1195   -9.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8146   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    6.6215   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    7.1438   -3.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    3.5180   -5.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    2.2047   -7.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    4.3371   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    5.6309   -4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    0.0263   -9.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.5961  -10.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.2969   -9.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891    2.0581   -9.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    2.6564  -11.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    3.6975   -9.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.3235   -5.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    1.4721   -5.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.2993   -7.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    3.0859   -7.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    2.7406   -9.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    7.9596   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 27  2  0  0  0  0
 10 29  1  0  0  0  0
 11 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 31  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 59  1  0  0  0  0
 26 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <External_ID>
AZ1217

> <First Sample Reg. Date>
10/22/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00359

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.63

> <Mean Human Prot binding (% free)>
<0.5

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1212
  -OEChem-02281814133D

 73 75  0     0  0  0  0  0  0999 V2000
   -0.1738    2.7519   -2.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    4.8582   -3.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    3.6746   -3.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    1.3163    4.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    1.5228    6.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    0.1987    4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    0.5253    6.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    5.0700   -3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    3.4029   -4.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -0.4429    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    0.4630   -4.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.5475   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    0.1041    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    2.0114   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    1.5756   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -0.1132    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362    0.2413    7.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0250   -1.1307   -3.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606   -1.3718   -5.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -2.2480   -4.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    8.9259   -4.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    1.8115   -4.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    6.3974   -2.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    7.7187   -2.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942   -1.1614   -4.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    4.1971   -2.1286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -0.2736    5.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    0.3584    1.8933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    4.1661   -5.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -1.6083    2.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   -0.1964   -3.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    6.2299   -3.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    2.1941   -4.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    0.1065   -4.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    7.7001   -4.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444    2.2819    4.2442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    2.7761    7.2396 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    1.8213   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    5.5943   -4.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.0029   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    0.4786   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.2826    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -0.4709   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    2.6189    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    2.3842   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    1.6399   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    2.1492    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -1.1936    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -0.4270    8.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -0.2400    6.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    1.1611    7.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186   -0.9798   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357   -0.3329   -2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540   -2.0854   -2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280   -1.3944   -6.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6639   -0.5438   -5.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4656   -2.3063   -5.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -2.2702   -5.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353   -2.0922   -4.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587   -3.2397   -4.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    8.8765   -5.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242    9.1080   -3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265    9.7375   -4.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    2.5512   -4.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229    1.7499   -5.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663    6.3748   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    5.5656   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    7.8827   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    8.5461   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -1.0863    5.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.3331    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 38  1  0  0  0  0
  5  7  2  0  0  0  0
  5 39  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  8 27  2  0  0  0  0
  8 29  1  0  0  0  0
  9 27  1  0  0  0  0
  9 34  1  0  0  0  0
 10 31  2  0  0  0  0
 10 35  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  2  0  0  0  0
 12 23  1  0  0  0  0
 12 33  2  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 26  1  0  0  0  0
 20 26  1  0  0  0  0
 21 26  1  0  0  0  0
 22 37  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 25 37  1  0  0  0  0
 26 36  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 28 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <External_ID>
AZ1212

> <First Sample Reg. Date>
10/15/03

> <SAU Gyr IC50 (µM)>
0.516

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1231
  -OEChem-02281814133D

 38 40  0     0  0  0  0  0  0999 V2000
    3.3595    2.2904   -1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    3.0590    4.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    3.4531    5.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    2.0625    4.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    3.2467   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    2.6854    6.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    1.3241   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    1.3103    2.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    4.4833   -2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.6941   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -0.6438    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.1540    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    2.6588    7.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    5.9399   -3.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    1.1874   -0.9997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    1.8434    5.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    0.4277   -0.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.6110    2.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    1.3652    2.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    5.2962   -3.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    4.7245   -2.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    2.7545   -1.8725 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.7090    2.8804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    4.6543    6.1533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4403    2.3467   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    0.2874   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    1.7548   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -0.5635    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -1.6278   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.9420    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    3.3586    7.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    1.6547    8.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.9342    8.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878    5.9883   -3.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    6.7940   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373    5.9549   -4.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    1.1641    5.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    0.6584    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 23  1  0  0  0  0
  3  6  2  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 21  1  0  0  0  0
  1 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <External_ID>
AZ1231

> <First Sample Reg. Date>
11/4/03

> <SAU Gyr IC50 (µM)>
0.223

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1232
  -OEChem-02281814133D

 43 45  0     1  0  0  0  0  0999 V2000
    3.5986   -4.5050    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -2.8737   -5.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -3.3267   -6.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -1.6220   -5.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -3.9966    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -2.3382   -7.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -2.8679    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.7140   -4.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -4.4192    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.7840   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -2.0972   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.9078   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.4542   -1.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3496   -2.2604   -8.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826   -7.0507    3.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -3.8588    1.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057   -1.3069   -6.5488 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -2.0126   -0.2878 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.8054   -1.2154   -3.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988   -5.5217    2.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    0.3987   -4.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591   -3.8788    0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222   -5.9294    2.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -2.6561    0.1021 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -3.7316   -4.0196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -4.8198   -7.2535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -5.3534    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -0.9299   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.0099   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -2.1644    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -2.9571   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -1.2622   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102   -0.0882   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    0.5829   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -1.8137   -9.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -1.6527   -9.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -3.2546   -9.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014   -7.3822    3.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164   -7.8589    2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925   -6.7590    4.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -0.4459   -6.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.1751   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -6.0028    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 23  1  0  0  0  0
 20 23  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  6  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <External_ID>
AZ1232

> <First Sample Reg. Date>
11/4/03

> <SAU Gyr IC50 (µM)>
2.97

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.35

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1229
  -OEChem-02281814133D

 55 57  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0847   -2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7716   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    6.3067   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    4.6816   -6.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    3.4935   -6.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195    2.2121   -5.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    3.5424   -5.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9095   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    6.6463   -0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    7.0772   -3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    4.5370   -7.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    5.6589   -6.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    4.7351   -5.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    3.3252   -7.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    2.6964   -6.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    4.4450   -6.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    2.0893   -7.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    2.1801   -5.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    1.3422   -5.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    7.9057   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 26  2  0  0  0  0
  9 28  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <External_ID>
AZ1229

> <First Sample Reg. Date>
11/3/03

> <SAU Gyr IC50 (µM)>
0.017

> <SAU Gyr Ki (µM)>
0.0339

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1233
  -OEChem-02281814133D

 37 39  0     0  0  0  0  0  0999 V2000
    0.9876    2.5024   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    3.0561    4.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    3.4491    5.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    3.4024   -2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    2.0599    4.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    2.6809    6.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    1.3606   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    2.0607   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    4.6395   -2.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    1.3088    2.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.6941   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -0.6438    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.1540    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    2.6532    7.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    3.2128   -2.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    1.1063   -0.9462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    1.8398    5.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    0.4277   -0.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.6099    2.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    4.9933   -3.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579    1.3642    2.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    5.4070   -3.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    3.7071    2.8827 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    4.6496    6.1562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2937    1.7796   -1.2227 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    2.6835   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    0.2873   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.7550   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -0.5632    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -1.6268   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.9421    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227    3.3529    7.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    1.6488    8.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    2.9279    8.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    1.1604    5.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    0.6569    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    6.2458   -3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 23  1  0  0  0  0
  3  6  2  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
  1 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <External_ID>
AZ1233

> <First Sample Reg. Date>
11/4/03

> <SAU Gyr IC50 (µM)>
0.0367

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<4.825

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1234
  -OEChem-02281814133D

 35 37  0     0  0  0  0  0  0999 V2000
    3.3595    2.2904   -1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    3.0590    4.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    3.4531    5.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    2.0625    4.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    3.2467   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    2.6854    6.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    1.3241   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    1.3103    2.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    4.4833   -2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.6941   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -0.6438    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.1540    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    2.6588    7.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    1.1874   -0.9997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    1.8434    5.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    0.4277   -0.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.6110    2.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    1.3652    2.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    5.3074   -3.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    4.7421   -2.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    2.7545   -1.8725 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.7090    2.8804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    4.6543    6.1533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4403    2.3467   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    0.2874   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    1.7548   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -0.5635    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -1.6278   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.9420    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    3.3586    7.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    1.6547    8.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.9342    8.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    1.1641    5.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    0.6584    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    5.5924   -3.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  2  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
  1 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <External_ID>
AZ1234

> <First Sample Reg. Date>
11/11/03

> <SAU Gyr IC50 (µM)>
0.0265

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
45.3

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
6.867

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1228
  -OEChem-02281814133D

 62 65  0     0  0  0  0  0  0999 V2000
    1.3747   -0.6101    4.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -1.8470    2.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    0.5003    2.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -1.8048    4.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    0.5425    3.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.6944    1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    5.7436    4.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884    6.7944    4.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    6.3185    5.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    7.9794    4.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -3.0066    4.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    5.6609    6.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669    4.0044    5.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.7620    6.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    3.0072    3.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    1.7798    5.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.4619   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -1.6557   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    0.0857   -1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -1.9641   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    4.1385    6.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    9.3807    4.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -1.0355   -3.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    7.6780    5.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    1.7218    4.5220 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.7367    0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -0.7281   -2.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    4.8632    5.5295 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -4.1135    4.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    5.8350    7.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -2.7922    6.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    4.0795    4.6337 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    6.6181    3.4639 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -0.5771    5.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -2.7787    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    1.3992    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    3.6608    5.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    4.9788    4.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    2.8480    7.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    2.3490    7.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    3.4045    3.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    2.8738    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    0.7901    5.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159    2.0810    4.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    0.9950    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    1.1521   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -1.2092   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -2.5975    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    1.0118   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.4519   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -2.5667   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -2.5727   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    4.7417    6.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269    9.7144    5.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   10.0700    4.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    9.5210    3.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -1.6413   -4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -1.5909   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -0.1124   -4.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    8.3549    5.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    4.7166    4.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -3.5970    6.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 32  1  0  0  0  0
  8 10  2  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 29  2  0  0  0  0
 11 31  1  0  0  0  0
 12 28  1  0  0  0  0
 12 30  2  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 23 27  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 28 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <External_ID>
AZ1228

> <First Sample Reg. Date>
11/3/03

> <SAU Gyr IC50 (µM)>
0.059

> <SAU Gyr Ki (µM)>
0.0168

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
5.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1226
  -OEChem-02281814133D

 59 61  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    4.9136   -3.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    5.1284   -2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    3.7514   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    3.0586  -10.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    2.1304   -9.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    6.3323   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    2.1418   -9.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    2.3104   -5.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.2186   -7.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8146   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    6.6215   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    7.1438   -3.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    3.5180   -5.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    2.2047   -7.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    4.3371   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    5.6309   -4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    3.0121  -11.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    3.8854  -11.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    1.3094   -9.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.9981   -9.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    1.2204   -9.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.3235   -5.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    1.4721   -5.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.2993   -7.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    3.0859   -7.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    7.9596   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5 33  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 27  2  0  0  0  0
 12 29  1  0  0  0  0
 13 26  1  0  0  0  0
 13 28  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <External_ID>
AZ1226

> <First Sample Reg. Date>
10/28/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00248

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.636

> <Mean Human Prot binding (% free)>
<0.9

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1235
  -OEChem-02281814133D

 52 54  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0847   -2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7716   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    6.3067   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    2.2820   -6.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    3.4740   -5.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    3.5424   -5.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9095   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    6.6463   -0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    7.0772   -3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020    1.3805   -5.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363    2.1337   -7.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    2.3671   -5.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    2.6542   -5.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    4.4026   -5.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293    3.3024   -6.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    4.3881   -6.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    7.9057   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
  1 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <External_ID>
AZ1235

> <First Sample Reg. Date>
11/11/03

> <SAU Gyr IC50 (µM)>
0.0322

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<0.5

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1240
  -OEChem-02281814133D

 44 46  0     0  0  0  0  0  0999 V2000
    0.3157    4.2196   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    4.8418   -3.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.8586   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    5.1337   -2.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    6.3563   -2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    3.7238   -4.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    6.6981   -1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    7.1243   -3.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    4.4130   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    5.5170   -4.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    1.9711   -3.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    7.9532   -2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  2  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <External_ID>
AZ1240

> <First Sample Reg. Date>
11/21/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00888

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
40.28

> <Mean Human Prot binding (% free)>
0.6667

> <Mean LogD>
0.05

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1230
  -OEChem-02281814133D

 60 62  0     0  0  0  0  0  0999 V2000
    0.3266    4.1876   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    4.9136   -3.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    5.1284   -2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    3.7514   -4.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    6.3323   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574    2.1241   -9.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    2.0504  -11.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    2.1193   -9.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    2.3104   -5.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.2186   -7.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8146   -3.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    6.6215   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    2.0647  -10.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    7.1438   -3.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    3.5180   -5.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    2.2047   -7.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    4.3371   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    5.6309   -4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    2.9061  -11.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    1.1351  -11.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    2.0547  -11.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    1.2523   -9.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    3.0350   -9.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.3235   -5.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    1.4721   -5.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.2993   -7.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    3.0859   -7.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    7.9596   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5 34  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  2  0  0  0  0
  9 31  1  0  0  0  0
 10 27  2  0  0  0  0
 10 30  1  0  0  0  0
 11 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 20  1  0  0  0  0
 12 29  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 24 58  1  0  0  0  0
 26 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <External_ID>
AZ1230

> <First Sample Reg. Date>
11/4/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1227
  -OEChem-02281814133D

 64 67  0     0  0  0  0  0  0999 V2000
   -1.3179   -1.0288   -5.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -1.4644   -5.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -0.9465   -5.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447    0.2823    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367    0.3391    2.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889   -0.6505    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504   -0.5611    3.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -1.6338   -4.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   -2.0498   -4.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.3205   -7.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909   -1.0882   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -3.2463   -2.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863   -0.9235   -3.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401   -2.8200   -2.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129   -0.5280   -3.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632   -4.2654    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -5.5913   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -4.8794    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -6.1732    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710   -2.0705   -2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5507   -0.9248    4.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -3.6624   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -3.1550   -2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -2.1483   -3.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1779   -1.1570    1.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -1.7092   -3.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -4.2362   -0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   -1.6230   -1.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661    0.1704   -7.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5528   -0.9396   -1.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -6.1969    1.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -0.3233   -7.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -2.5655   -3.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633    1.2060    0.6470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709    1.3372    3.9875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -0.6309   -5.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -1.4150   -5.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -3.6920   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -4.0283   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5165   -0.0453   -3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760   -1.2397   -4.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -2.5238   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -3.6824   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    0.2117   -4.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -0.0526   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -3.2484    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099   -4.8552   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905   -6.2428   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -5.5687   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -4.9568    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -4.2654    2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -5.6035    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -7.2041    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -2.4065   -2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4352   -0.2865    4.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8917   -1.9741    4.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995   -0.8226    5.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -4.4370   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -2.8394   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -2.3866   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -3.9642   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8916   -1.8629    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -1.6565   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    0.0978   -8.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 34  1  0  0  0  0
  5  7  2  0  0  0  0
  5 35  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  2  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 33  1  0  0  0  0
 10 29  2  0  0  0  0
 10 32  1  0  0  0  0
 11 28  1  0  0  0  0
 11 30  2  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 31  1  0  0  0  0
 19 31  1  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 33  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 25 62  1  0  0  0  0
 28 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
> <External_ID>
AZ1227

> <First Sample Reg. Date>
10/30/03

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00957

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
2.367

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1242
  -OEChem-02281814133D

 47 49  0     0  0  0  0  0  0999 V2000
    0.3157    4.2196   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    4.8418   -3.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.8586   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    5.1337   -2.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    6.3563   -2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    8.3484   -3.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    3.7238   -4.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    6.6811   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    7.1135   -3.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    4.4130   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    5.5170   -4.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    1.9711   -3.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    8.8509   -3.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    8.9851   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    8.1381   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  2  0  0  0  0
  3  5  2  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <External_ID>
AZ1242

> <First Sample Reg. Date>
12/8/03

> <SAU Gyr IC50 (µM)>
0.782

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>155.6

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1237
  -OEChem-02281814133D

 55 57  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0847   -2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7716   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    6.3067   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    3.9544   -7.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    3.5424   -5.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    3.6305   -7.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    3.8288   -5.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9095   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    6.6463   -0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    7.0772   -3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    4.9858   -7.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    3.8269   -8.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840    3.2890   -7.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262    2.5036   -5.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    4.1747   -6.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    2.5934   -7.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    4.2723   -8.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    3.1691   -5.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    4.8576   -5.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    7.9057   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  2  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 26  2  0  0  0  0
  9 28  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <External_ID>
AZ1237

> <First Sample Reg. Date>
11/18/03

> <SAU Gyr IC50 (µM)>
<0.0192

> <SAU Gyr Ki (µM)>
0.0252

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.871

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1244
  -OEChem-02281814133D

 50 53  0     0  0  0  0  0  0999 V2000
   -2.0217    4.5716   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    5.4804   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    3.7622   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    5.5777   -2.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    3.1787   -3.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    3.8603   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    4.7809   -2.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    4.1072   -4.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    4.2831   -5.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    4.9004   -3.8972 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    3.6568   -5.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    5.2365   -6.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    4.4933    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    6.1157   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    3.0599    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    6.2979   -3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    2.5665   -3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    5.3623   -6.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 26  2  0  0  0  0
 14 28  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <External_ID>
AZ1244

> <First Sample Reg. Date>
12/18/03

> <SAU Gyr IC50 (µM)>
0.00683

> <SAU Gyr Ki (µM)>
0.00103

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
1.118

> <Mean Human Prot binding (% free)>

> <Mean LogD>
1.79

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1236
  -OEChem-02281814133D

 61 63  0     0  0  0  0  0  0999 V2000
    0.3289    4.1842   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    5.0846   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    3.7714   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    6.3064   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    0.6495   -9.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    0.1140   -9.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.3198   -7.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    1.0558   -7.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    2.3600   -5.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9093   -3.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.8183   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    1.0327   -9.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    6.6458   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    7.0768   -3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.5600   -5.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3536   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    1.3259   -9.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.3714   -9.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.6995  -11.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    0.3895   -9.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    0.1586  -10.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -0.9123   -9.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    3.1968   -7.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    2.4204   -7.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    0.9855   -7.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323    0.1614   -7.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    1.5137   -5.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    2.3471   -5.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    7.9052   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  8 31  1  0  0  0  0
  9 28  2  0  0  0  0
  9 30  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 31  1  0  0  0  0
  1 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 24 59  1  0  0  0  0
 26 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <External_ID>
AZ1236

> <First Sample Reg. Date>
11/11/03

> <SAU Gyr IC50 (µM)>
0.0189

> <SAU Gyr Ki (µM)>
0.0159

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
15.77

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1239
  -OEChem-02281814133D

 50 52  0     0  0  0  0  0  0999 V2000
    0.3157    4.2196   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    4.8418   -3.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.8586   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    5.1337   -2.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    6.3563   -2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    7.5323    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    7.6139   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    3.7238   -4.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    7.2133   -2.9572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    6.4491   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    4.4130   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    5.5170   -4.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    1.9711   -3.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    6.6477    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    7.4886    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    8.4233    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    8.5007   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147    7.6567   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  2  0  0  0  0
  4 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 24  2  0  0  0  0
 10 26  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <External_ID>
AZ1239

> <First Sample Reg. Date>
11/21/03

> <SAU Gyr IC50 (µM)>
0.151

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>150.5

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1243
  -OEChem-02281814133D

 38 40  0     0  0  0  0  0  0999 V2000
    0.3709    3.0590    4.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    3.4531    5.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    2.0625    4.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    3.2439   -2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    2.2891   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    2.6854    6.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    1.3241   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    1.3103    2.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    4.4822   -2.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.6941   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -0.6438    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.1540    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.3446   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    2.6588    7.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    1.1878   -0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    1.8434    5.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    0.4277   -0.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.6110    2.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    1.3652    2.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    4.9601   -2.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    5.1714   -3.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    2.7523   -1.8763 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.7090    2.8804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    4.6543    6.1533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    0.2874   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    1.7548   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -0.5635    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -1.6278   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.9420    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    2.8378   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864    1.3391   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    2.8980   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    3.3586    7.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    1.6547    8.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.9342    8.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    1.1641    5.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    0.6584    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    6.0252   -3.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 23  1  0  0  0  0
  2  6  2  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <External_ID>
AZ1243

> <First Sample Reg. Date>
12/15/03

> <SAU Gyr IC50 (µM)>
0.0151

> <SAU Gyr Ki (µM)>
0.0142

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
9.037

> <Mean Human Prot binding (% free)>
3.5

> <Mean LogD>
0.27

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1241
  -OEChem-02281814133D

 40 42  0     0  0  0  0  0  0999 V2000
    3.3595    2.2904   -1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    3.0590    4.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    3.4531    5.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    2.0625    4.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    3.2467   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    2.6854    6.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    1.3241   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    1.3103    2.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    4.4833   -2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.6941   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -0.6438    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.1540    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    2.6588    7.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    6.2181   -3.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    1.1874   -0.9997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    1.8434    5.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    0.4277   -0.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.6110    2.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    4.8253   -2.8696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    1.3652    2.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436    5.2687   -3.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    6.0513   -3.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    2.7545   -1.8725 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.7090    2.8804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    4.6543    6.1533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4403    2.3467   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    0.2874   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    1.7548   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -0.5635    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -1.6278   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.9420    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    3.3586    7.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    1.6547    8.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.9342    8.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944    7.1652   -4.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    5.3873   -4.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    6.2288   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    1.1641    5.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    0.6584    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    4.2198   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 22  1  0  0  0  0
 19 22  1  0  0  0  0
  1 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <External_ID>
AZ1241

> <First Sample Reg. Date>
12/1/03

> <SAU Gyr IC50 (µM)>
0.0647

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
19.79

> <Mean Human Prot binding (% free)>
1.767

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1245
  -OEChem-02281814133D

 43 45  0     1  0  0  0  0  0999 V2000
   -1.2450    4.3630   -3.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    4.6572    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654    4.9081    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    3.6368    2.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    5.2427   -3.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418    4.0332    3.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    3.4647   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    2.9969    2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    6.3850   -3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    0.6860   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.4598   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    2.7422    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    1.7698    0.9616 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0577    3.8404    3.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176    7.9963   -6.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    3.3430   -3.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    3.2651    3.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    2.6118   -1.0642 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0431    2.4094    1.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    6.7052   -4.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.0366    3.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    7.1039   -2.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    7.8377   -5.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291    4.7828   -1.4334 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    5.4769    0.3719 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    6.0764    1.3962 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    4.4185   -4.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0001   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    0.0970   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    1.8025   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.8378   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    2.4269    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    3.7738    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537    1.3745    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    4.4778    4.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714    2.7946    4.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    4.0823    3.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    8.8712   -6.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534    7.1005   -6.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059    8.1402   -6.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    2.5354    3.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    2.4719    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    6.1489   -5.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 23  1  0  0  0  0
 20 23  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <External_ID>
AZ1245

> <First Sample Reg. Date>
12/1/03

> <SAU Gyr IC50 (µM)>
1.46

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>153

> <Mean Human Prot binding (% free)>
1.033

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1238
  -OEChem-02281814133D

 55 57  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918    3.0439   -5.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    4.0065   -6.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    3.8687   -6.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    6.8358   -4.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    7.3251   -2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    2.9519   -5.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    3.9637   -5.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936    2.2206   -5.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    3.0009   -6.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728    3.9943   -5.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    4.5945   -5.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    2.8440   -5.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009    3.9379   -7.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    4.9574   -6.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    4.6656   -7.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    2.8944   -7.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    8.2567   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <External_ID>
AZ1238

> <First Sample Reg. Date>
11/19/03

> <SAU Gyr IC50 (µM)>
0.0237

> <SAU Gyr Ki (µM)>
0.0271

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
58.67

> <Mean Human Prot binding (% free)>
2.833

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1251
  -OEChem-02281814133D

 41 43  0     0  0  0  0  0  0999 V2000
   -0.7617    6.2882   -2.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    4.1843   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    5.0831   -2.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    3.7684   -4.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114    7.2692   -1.8206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    4.9063   -3.7837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    2.8167   -3.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    3.5022   -5.7866 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    4.3520   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  3  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
  2 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1251

> <First Sample Reg. Date>
1/9/04

> <SAU Gyr IC50 (µM)>
0.79

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>154.7

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1246
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
   -0.4478    3.2041   -3.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    4.6573    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    4.9082    2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    4.0805   -4.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    3.6370    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418    4.0335    3.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    3.4647   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    5.2808   -2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    3.9037   -5.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    2.9972    2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    0.6860   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.4598   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    2.7422    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    1.7698    0.9616 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0576    3.8408    3.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    5.6805   -8.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    5.1333   -3.8368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    4.4982   -1.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    3.2655    3.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    2.6118   -1.0642 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4876    4.8342   -6.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    2.4094    1.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    2.9919   -6.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    3.0370    3.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    4.6512   -7.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    5.4767    0.3714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6211    6.0764    1.3960 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    6.6024   -1.9889 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    2.3666   -3.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.0003   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    0.0971   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    1.8004   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    0.8368   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    2.4277    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    3.7736    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    1.3747    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387    4.4783    4.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1712    2.7951    4.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    4.0826    3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    5.5556   -9.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    6.6546   -8.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    5.6130   -8.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.5359    3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    5.5967   -6.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.4718    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 16 25  1  0  0  0  0
 21 25  1  0  0  0  0
  1 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <External_ID>
AZ1246

> <First Sample Reg. Date>
11/11/03

> <SAU Gyr IC50 (µM)>
2.11

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<1.1

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1247
  -OEChem-02281814133D

 38 40  0     1  0  0  0  0  0999 V2000
   -1.2450    4.3630   -3.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    4.6572    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654    4.9081    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    3.6368    2.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    5.2427   -3.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418    4.0332    3.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    3.4647   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    2.9969    2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    6.3850   -3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    0.6860   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.4598   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    2.7422    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    1.7698    0.9616 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0577    3.8404    3.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    3.3430   -3.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    3.2651    3.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    2.6118   -1.0642 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0431    2.4094    1.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.0366    3.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    7.1427   -2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    6.6286   -4.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291    4.7828   -1.4334 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    5.4769    0.3719 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    6.0764    1.3962 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    4.4185   -4.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0001   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    0.0970   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    1.8025   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.8378   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    2.4269    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    3.7738    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537    1.3745    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    4.4778    4.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714    2.7946    4.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    4.0823    3.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    2.5354    3.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    2.4719    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    7.4142   -4.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 23  1  0  0  0  0
  3  6  2  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
  1 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  1  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <External_ID>
AZ1247

> <First Sample Reg. Date>
11/4/03

> <SAU Gyr IC50 (µM)>
1.32

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.75

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1248
  -OEChem-02281814133D

 47 49  0     0  0  0  0  0  0999 V2000
   -0.1109    5.1289   -2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    4.9151   -3.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    4.1874   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    3.7530   -4.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    3.4798   -5.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    1.9086   -7.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    2.8155   -3.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    4.2273   -6.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677    2.2897   -5.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    6.0270   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    5.6434   -4.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    4.3464   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.9463   -7.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    2.6728   -7.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    1.8177   -7.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 26  1  0  0  0  0
  5  8  2  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <External_ID>
AZ1248

> <First Sample Reg. Date>
1/5/04

> <SAU Gyr IC50 (µM)>
0.351

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>155.6

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1253
  -OEChem-02281814133D

 43 45  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    4.9711   -2.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    6.3772   -2.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    8.2541   -4.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    4.1458   -3.6866 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    2.8871   -3.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    7.1576   -1.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    4.3558   -1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    6.8477   -3.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    8.4674   -5.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    8.7957   -3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    8.5653   -3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 25  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  2  0  0  0  0
  5 23  1  0  0  0  0
  6 17  2  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <External_ID>
AZ1253

> <First Sample Reg. Date>
1/12/04

> <SAU Gyr IC50 (µM)>
0.619

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>124

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1254
  -OEChem-02281814133D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.1109    5.1289   -2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    4.9151   -3.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    4.1874   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    3.7530   -4.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    3.4798   -5.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    2.8155   -3.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    4.2119   -6.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    2.2990   -5.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    6.0270   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    5.6434   -4.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    4.3464   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    2.1056   -6.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 25  1  0  0  0  0
  5  8  2  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <External_ID>
AZ1254

> <First Sample Reg. Date>
1/12/04

> <SAU Gyr IC50 (µM)>
0.205

> <SAU Gyr Ki (µM)>
0.173

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
20.14

> <Mean Human Prot binding (% free)>
0.2

> <Mean LogD>
0.25

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1252
  -OEChem-02281814133D

 46 48  0     0  0  0  0  0  0999 V2000
    0.3288    4.1843   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    5.0846   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.7713   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    6.3064   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9092   -3.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8182   -3.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662    6.4925   -0.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096    7.2504   -3.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    7.6939   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.5084   -5.7859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    4.3538   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    7.1340   -4.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    8.1076   -2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    7.6740    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 19  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
 19 25  1  0  0  0  0
  1 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <External_ID>
AZ1252

> <First Sample Reg. Date>
1/9/04

> <SAU Gyr IC50 (µM)>
0.0706

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
17.91

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>
>3.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1255
  -OEChem-02281814133D

 45 47  0     0  0  0  0  0  0999 V2000
    0.3157    4.2196   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    4.8418   -3.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.8586   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    5.1337   -2.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    6.3563   -2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    3.7238   -4.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    7.2239   -3.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    6.6348   -0.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    4.4130   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    5.5170   -4.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    1.9711   -3.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    6.9811   -4.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    8.0935   -2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  2  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <External_ID>
AZ1255

> <First Sample Reg. Date>
1/16/04

> <SAU Gyr IC50 (µM)>
0.0582

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>161.5

> <Mean Human Prot binding (% free)>
<0.5

> <Mean LogD>
2.77

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1250
  -OEChem-02281814133D

 42 44  0     0  0  0  0  0  0999 V2000
    0.9876    2.5024   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    3.0561    4.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    3.4491    5.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    3.4024   -2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    2.0599    4.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    2.6809    6.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    1.3606   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    2.0607   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    4.6395   -2.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    1.3088    2.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.6941   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -0.6438    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.1540    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    2.6532    7.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    7.4173   -4.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    3.2128   -2.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    1.1063   -0.9462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    1.8398    5.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    0.4277   -0.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    5.4828   -3.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.6099    2.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    4.9407   -3.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579    1.3642    2.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    6.6794   -3.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    3.7071    2.8827 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    4.6496    6.1562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2937    1.7796   -1.2227 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    2.6835   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    0.2873   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.7550   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -0.5632    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -1.6268   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.9421    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227    3.3529    7.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    1.6488    8.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    2.9279    8.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    8.3506   -4.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    6.8218   -4.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    7.6442   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    1.1604    5.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    5.2523   -3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    0.6569    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 15 24  1  0  0  0  0
 20 24  1  0  0  0  0
  1 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <External_ID>
AZ1250

> <First Sample Reg. Date>
1/6/04

> <SAU Gyr IC50 (µM)>
0.0195

> <SAU Gyr Ki (µM)>
0.0248

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.612

> <Mean Human Prot binding (% free)>
1.233

> <Mean LogD>
2.13

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1249
  -OEChem-02281814133D

 43 45  0     0  0  0  0  0  0999 V2000
    0.3709    3.0590    4.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    3.4531    5.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    2.0625    4.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    3.2439   -2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    2.2891   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    2.6854    6.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    1.3241   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    1.3103    2.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    4.4822   -2.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.6941   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -0.6438    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.1540    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.3446   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    2.6588    7.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    7.1016   -4.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    1.1878   -0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    1.8434    5.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    0.4277   -0.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.6110    2.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    5.2511   -3.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    1.3652    2.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    4.9286   -2.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    6.4731   -3.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    2.7523   -1.8763 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.7090    2.8804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    4.6543    6.1533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    0.2874   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    1.7548   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -0.5635    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -1.6278   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.9420    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    2.8378   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864    1.3391   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    2.8980   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    3.3586    7.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    1.6547    8.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.9342    8.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    8.0528   -4.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    7.2706   -3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    6.4497   -4.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    1.1641    5.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    0.6584    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606    4.9435   -3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 25  1  0  0  0  0
  2  6  2  0  0  0  0
  2 26  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 15 23  1  0  0  0  0
 20 23  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <External_ID>
AZ1249

> <First Sample Reg. Date>
1/6/04

> <SAU Gyr IC50 (µM)>
0.0334

> <SAU Gyr Ki (µM)>
0.0515

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
38.25

> <Mean Human Prot binding (% free)>
1.767

> <Mean LogD>
2.08

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1256
  -OEChem-02281814133D

 41 43  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    4.9706   -2.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    6.4270   -2.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    4.1459   -3.6849 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818    2.8875   -3.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    4.3551   -1.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    6.7546   -1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    6.9338   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    6.8838   -3.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    7.7213   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  5 21  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1256

> <First Sample Reg. Date>
1/19/04

> <SAU Gyr IC50 (µM)>
0.166

> <SAU Gyr Ki (µM)>
0.555

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
131.1

> <Mean Human Prot binding (% free)>
3.333

> <Mean LogD>
1.96

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1257
  -OEChem-02281814133D

 49 51  0     0  0  0  0  0  0999 V2000
    0.3157    4.2196   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    4.8418   -3.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.8586   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    5.1337   -2.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    6.3563   -2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    8.4055    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    3.7238   -4.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    6.8532   -0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    6.9555   -2.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    8.0395   -0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    4.4130   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    5.5170   -4.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    1.9711   -3.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    9.3250    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    8.5545    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    7.6033    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    6.3919   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  2  0  0  0  0
  3  5  2  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 18 26  1  0  0  0  0
 22 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <External_ID>
AZ1257

> <First Sample Reg. Date>
1/28/04

> <SAU Gyr IC50 (µM)>
0.017

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.692

> <Mean Human Prot binding (% free)>
0.4

> <Mean LogD>
2.87

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1261
  -OEChem-02281814133D

 51 53  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    3.8370   -6.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    3.9778   -6.5596 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    3.5724   -7.7116 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    3.9495   -5.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    6.8358   -4.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    7.3251   -2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    4.5966   -5.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    2.8511   -5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    4.1686   -5.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    3.4751   -8.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    3.4661   -7.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    4.1466   -4.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    8.2567   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 26  2  0  0  0  0
  9 27  1  0  0  0  0
 10 19  2  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
 17 24  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <External_ID>
AZ1261

> <First Sample Reg. Date>
2/2/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>134.9

> <Mean Human Prot binding (% free)>
2.867

> <Mean LogD>
1.43

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1259
  -OEChem-02281814133D

 52 54  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    9.4791   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    8.7014   -2.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    3.9495   -5.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    6.8166   -4.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    7.3130   -2.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224    9.1408   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    9.3597   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   10.5499   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    4.5966   -5.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    2.8511   -5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    9.0447   -3.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    8.8212   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974    3.5145   -6.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    4.6297   -4.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 26  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <External_ID>
AZ1259

> <First Sample Reg. Date>
2/2/04

> <SAU Gyr IC50 (µM)>
0.787

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
27.85

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1260
  -OEChem-02281814133D

 46 48  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    3.9495   -5.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    6.8358   -4.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    7.3251   -2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    4.5966   -5.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    2.8511   -5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974    3.5145   -6.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    4.6297   -4.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    8.2567   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 26  1  0  0  0  0
  2  6  2  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 16 20  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <External_ID>
AZ1260

> <First Sample Reg. Date>
2/2/04

> <SAU Gyr IC50 (µM)>
0.0315

> <SAU Gyr Ki (µM)>
0.0189

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>115.9

> <Mean Human Prot binding (% free)>
11.03

> <Mean LogD>
0.94

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1264
  -OEChem-02281814133D

 41 43  0     0  0  0  0  0  0999 V2000
    1.4358    4.3839   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3720    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209   -1.2158    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0945    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    4.9668   -3.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4283    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6752    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    6.2873   -3.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9103   -3.6725    2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999    2.8353   -2.9610 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -2.3431    2.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145   -0.6907    3.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    6.7156   -4.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    4.0527   -3.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    7.1351   -2.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225    1.2386    0.7256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0627   -0.8018    0.6581 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    4.8515   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0033    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -1.2122   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    1.9578    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    1.9546    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831    0.4641   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    0.4907   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    3.5946    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    2.4210   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3464    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3852   -3.6767    3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5684    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8081    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -3.0876    2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.2219    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    8.0493   -3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 22  1  0  0  0  0
  1 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <External_ID>
AZ1264

> <First Sample Reg. Date>
2/3/04

> <SAU Gyr IC50 (µM)>
1.08

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>165.3

> <Mean Human Prot binding (% free)>
12.8

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1258
  -OEChem-02281814133D

 50 53  0     0  0  0  0  0  0999 V2000
   -0.8015   -1.4429   -1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -7.6609   -6.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -8.3907   -7.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -0.0753   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -8.2656   -5.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -9.4190   -7.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -1.8688   -2.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    0.2770   -3.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    0.4868   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -7.8939   -4.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    2.2913   -4.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    1.1423   -4.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254   -5.1223   -3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -5.4438   -2.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -3.7819   -3.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -4.0971   -2.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077    1.2445   -4.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -6.1019   -2.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357  -10.4851   -8.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    0.8169   -2.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -1.0334   -3.6641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263   -9.3329   -6.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -3.2271   -2.9099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -6.6183   -4.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -0.1635    0.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -8.7029   -3.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    1.8487   -0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -6.2897   -5.9144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -8.0528   -8.8215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -2.1342   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310    3.2661   -4.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733    2.3127   -3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799    0.3913   -4.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382    1.3420   -6.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -4.9421   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -5.5574   -3.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -6.1089   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -5.2814   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -3.9062   -4.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -3.0946   -3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -3.6334   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -4.2458   -3.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    1.5448   -5.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -6.9789   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805  -11.3797   -8.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944  -10.7939   -8.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482  -10.1604   -9.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -9.9602   -6.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -5.9820   -4.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    2.2383    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
  1 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <External_ID>
AZ1258

> <First Sample Reg. Date>
1/30/04

> <SAU Gyr IC50 (µM)>
0.0556

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
14.48

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1263
  -OEChem-02281814133D

 52 54  0     0  0  0  0  0  0999 V2000
    0.1034    4.9285   -3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    4.2161   -1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.8348   -3.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    5.1515   -2.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    3.7701   -4.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    1.5777   -6.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    2.7825   -6.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    6.3593   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.5320   -5.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    7.2504   -2.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    6.4199   -0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    5.6566   -4.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    4.3897   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    1.9323   -3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.0767   -7.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    1.0738   -6.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    3.2621   -6.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    4.4905   -6.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    2.9993   -5.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    7.2309   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 21  1  0  0  0  0
 13 25  2  0  0  0  0
 13 27  1  0  0  0  0
 14 24  1  0  0  0  0
 14 26  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <External_ID>
AZ1263

> <First Sample Reg. Date>
2/3/04

> <SAU Gyr IC50 (µM)>
0.0383

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.292

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1267
  -OEChem-02281814133D

 54 57  0     1  0  0  0  0  0999 V2000
    1.1450    2.3588   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    2.1560   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    1.4832   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.0739   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   -7.2747    5.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -7.2868    6.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -4.9493    6.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -3.9048    4.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -4.9130    5.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    0.4058    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.1983   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -6.0743    4.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -6.1432    7.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -4.4630    3.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -3.8199    2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -2.3664   -1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.6266    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -1.0022    0.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0568   -1.7208    0.9706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1136   -5.1872   -2.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -2.0499   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -4.2005   -3.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -3.2480   -2.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5530   -5.7717    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -2.4877    2.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -1.8387   -0.7074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -4.4763    0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -2.1401   -1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -2.4023   -3.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -6.1857    8.6894 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.2027   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430    2.8459   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    1.6468    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.9258   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -8.1658    4.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -8.2036    7.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -4.0653    7.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114   -2.8812    4.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -0.9936    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -0.2378    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -0.7038    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -2.4614    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -4.6491   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -5.8069   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -5.8472   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -2.9452    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -2.1765   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431   -1.1910   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -4.7714   -4.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -3.6470   -3.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -3.7831   -2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -6.4245    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -1.9911    2.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -1.9209   -4.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  2  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 28  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 29  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  6  0  0  0
 19 42  1  1  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  1  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1267

> <First Sample Reg. Date>
2/17/04

> <SAU Gyr IC50 (µM)>
>200

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.82

> <Mean LogD>
3.77

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1266
  -OEChem-02281814133D

 52 54  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    3.4066   -8.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    3.9495   -5.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    6.8358   -4.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    5.8608   -7.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    4.2976   -6.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    7.3251   -2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    4.5389   -6.8685 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    3.6667   -9.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    3.5004   -7.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    2.3949   -7.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    4.5966   -5.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    2.8511   -5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    3.2179   -4.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    8.2567   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 22 29  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  2  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <External_ID>
AZ1266

> <First Sample Reg. Date>
2/16/04

> <SAU Gyr IC50 (µM)>
0.0199

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>125.4

> <Mean Human Prot binding (% free)>
3.933

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1268
  -OEChem-02281814133D

 48 50  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    3.8687   -6.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    6.8358   -4.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    7.3251   -2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    3.9637   -5.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    3.9843   -6.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    2.8980   -7.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    4.6636   -7.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    4.5945   -5.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    2.8440   -5.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    8.2567   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 27  1  0  0  0  0
  2  6  2  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 25  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <External_ID>
AZ1268

> <First Sample Reg. Date>
11/20/03

> <SAU Gyr IC50 (µM)>
0.014

> <SAU Gyr Ki (µM)>
0.0117

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
12.51

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1269
  -OEChem-02281814133D

 62 64  0     0  0  0  0  0  0999 V2000
   -0.1063   -3.1229    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -3.9523    2.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -2.7008    2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    4.2720   -4.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    4.8392   -2.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -4.0116    3.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.8163    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    4.7131   -5.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    7.8702   -1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    1.8511    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    0.2659   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    2.3293    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    0.7665   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    0.4190    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -4.7183    4.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   10.8729   -2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   10.4339   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    8.8953   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    6.1018   -2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    9.7855   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    4.1441   -1.6772 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -3.2469    3.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -0.5474    1.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    7.2736   -2.8948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    8.9790   -2.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -2.2474    1.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    5.7539   -5.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    7.4716   -0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    3.8718   -6.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    2.8099   -3.6308 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -2.7304   -0.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -4.7285    2.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    2.5180    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    1.9379    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.7801   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    0.8444   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    1.7854    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    3.3909    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278    0.7303   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    0.1080   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.1893    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -5.7304    4.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474   -4.1815    5.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -4.8214    5.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   10.4334   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   11.5240   -2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   11.5008   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    9.6747    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   11.0590   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   11.0651    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    8.1072   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    8.4143   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    9.4767    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    6.1676   -3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    6.2026   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -3.1064    4.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.2826    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    7.6800   -3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    9.2068   -3.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    4.1672   -7.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 32  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  2  0  0  0  0
  9 29  2  0  0  0  0
  9 31  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 30  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 23 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <External_ID>
AZ1269

> <First Sample Reg. Date>
2/24/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00711

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
120.4

> <Mean Human Prot binding (% free)>
0.7

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1265
  -OEChem-02281814133D

 55 57  0     0  0  0  0  0  0999 V2000
    0.1034    4.9285   -3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    4.2161   -1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.8348   -3.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    5.1515   -2.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    3.7701   -4.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    1.5777   -6.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    2.7825   -6.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    6.3593   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    7.9327   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.5320   -5.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    6.9598   -2.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    6.7523   -0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    5.6566   -4.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    4.3897   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    1.9323   -3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.0767   -7.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    1.0738   -6.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    3.2621   -6.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    8.1353    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    7.7909   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    8.7756   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    4.4905   -6.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    2.9993   -5.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 12 22  1  0  0  0  0
 13 26  2  0  0  0  0
 13 28  1  0  0  0  0
 14 25  1  0  0  0  0
 14 27  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 28  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <External_ID>
AZ1265

> <First Sample Reg. Date>
1/12/04

> <SAU Gyr IC50 (µM)>
2.19

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>142.1

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1274
  -OEChem-02281814133D

 37 39  0     0  0  0  0  0  0999 V2000
    0.4819    4.9713   -2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    4.1460   -3.6868 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    2.8872   -3.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346    4.3558   -1.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    6.0417   -2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 21  1  0  0  0  0
  3  5  2  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
  1 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <External_ID>
AZ1274

> <First Sample Reg. Date>
2/25/04

> <SAU Gyr IC50 (µM)>
0.229

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
69.84

> <Mean Human Prot binding (% free)>
8.4

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1262
  -OEChem-02281814133D

 61 64  0     0  0  0  0  0  0999 V2000
   -5.9844    2.7742   -6.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6583    3.6808   -5.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301    2.5164   -6.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779    4.3297   -4.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    3.1653   -5.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    4.0719   -4.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    2.8691   -5.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406    4.7653   -3.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    3.9495   -5.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    1.7142   -5.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    4.2201   -2.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    6.8358   -4.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    6.1169   -3.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    7.3251   -2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5143    2.2688   -7.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7128    3.8815   -6.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    1.8079   -7.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5138    5.0341   -4.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    4.5966   -5.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    2.8511   -5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    4.8650   -5.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    6.5932   -3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    8.2567   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 37  1  0  0  0  0
  8 12  2  0  0  0  0
  8 38  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 23  1  0  0  0  0
 12 26  1  0  0  0  0
 13 25  2  0  0  0  0
 13 27  1  0  0  0  0
 13 36  1  0  0  0  0
 14 28  1  0  0  0  0
 14 30  2  0  0  0  0
 15 31  2  0  0  0  0
 15 34  1  0  0  0  0
 16 29  1  0  0  0  0
 16 32  2  0  0  0  0
 17 33  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  1  0  0  0  0
 22 29  1  0  0  0  0
 24 28  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <External_ID>
AZ1262

> <First Sample Reg. Date>
2/2/04

> <SAU Gyr IC50 (µM)>
0.0141

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
103.7

> <Mean Human Prot binding (% free)>
0.9

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1270
  -OEChem-02281814133D

 50 52  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    3.8864   -6.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600    4.0556   -6.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    6.8358   -4.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    3.7068   -7.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    7.3251   -2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    3.9637   -5.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    3.0813   -6.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    4.5468   -7.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    4.6832   -5.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    4.5945   -5.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    2.8440   -5.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    8.2567   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 17  1  0  0  0  0
 10 25  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 18 27  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <External_ID>
AZ1270

> <First Sample Reg. Date>
2/24/04

> <SAU Gyr IC50 (µM)>
0.0276

> <SAU Gyr Ki (µM)>
0.0203

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
33.66

> <Mean Human Prot binding (% free)>

> <Mean LogD>
0.24

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1273
  -OEChem-02281814133D

 43 45  0     0  0  0  0  0  0999 V2000
    0.2362    3.9221   -3.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    5.0822   -3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    6.6999   -5.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    7.1867   -2.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632    7.4994   -3.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    4.7152   -1.5332 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    6.7734   -3.4260 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    3.8668   -4.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    6.8588   -5.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    7.0707   -5.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  5  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 18 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  2  0  0  0  0
  1 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <External_ID>
AZ1273

> <First Sample Reg. Date>
2/24/04

> <SAU Gyr IC50 (µM)>
0.0483

> <SAU Gyr Ki (µM)>
0.0866

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>146

> <Mean Human Prot binding (% free)>
3.133

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1272
  -OEChem-02281814133D

 42 44  0     0  0  0  0  0  0999 V2000
    0.2362    3.9221   -3.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    5.0822   -3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    7.5486   -2.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    6.8757   -4.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    7.1239   -2.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    4.7152   -1.5332 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    6.7734   -3.4260 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    3.8668   -4.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    8.0246   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  5  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
  1 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <External_ID>
AZ1272

> <First Sample Reg. Date>
2/24/04

> <SAU Gyr IC50 (µM)>
0.0285

> <SAU Gyr Ki (µM)>
0.0511

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>145.7

> <Mean Human Prot binding (% free)>
2.767

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1278
  -OEChem-02281814133D

 40 42  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    4.9711   -2.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    6.3772   -2.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    4.1458   -3.6866 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    2.8871   -3.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    7.1725   -1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    4.3558   -1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    6.8656   -3.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    7.8374   -3.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 24  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  2  0  0  0  0
  5 22  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <External_ID>
AZ1278

> <First Sample Reg. Date>
3/8/04

> <SAU Gyr IC50 (µM)>
<0.224

> <SAU Gyr Ki (µM)>
0.0209

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
128.4

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1279
  -OEChem-02281814133D

 45 47  0     0  0  0  0  0  0999 V2000
    0.3159    4.2182   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    4.8766   -3.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    2.8467   -3.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    5.1403   -2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    6.3579   -2.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    3.7512   -4.2218 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    3.5302   -5.4708 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0551    6.6843   -0.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    7.1392   -3.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    4.4045   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    5.5327   -4.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    1.9770   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    7.9646   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  2  0  0  0  0
  3  5  2  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 21 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  CHG  2  19   1  22  -1
M  END
> <External_ID>
AZ1279

> <First Sample Reg. Date>
3/16/04

> <SAU Gyr IC50 (µM)>
0.0177

> <SAU Gyr Ki (µM)>
0.00857

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>154.9

> <Mean Human Prot binding (% free)>
9.333

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1281
  -OEChem-02281814133D

 50 53  0     0  0  0  0  0  0999 V2000
   -1.6434    5.5801   -2.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    5.4835   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    3.7640   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    3.1780   -3.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    3.8614   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245    4.7822   -2.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    4.5745   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    4.1069   -4.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    4.2838   -5.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    4.9011   -3.8976 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    3.6581   -5.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970    5.2375   -6.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    4.4514    1.0819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    6.3016   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    6.1267   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    3.0553    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    2.5640   -3.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    5.3640   -6.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 26  2  0  0  0  0
 14 28  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <External_ID>
AZ1281

> <First Sample Reg. Date>
3/24/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00241

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2698

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1276
  -OEChem-02281814133D

 48 50  0     0  0  0  0  0  0999 V2000
    0.3159    4.2182   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    4.8766   -3.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    2.8467   -3.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    5.1403   -2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    6.3579   -2.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064    8.3599   -2.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    3.7512   -4.2218 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    3.5302   -5.4708 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0466    6.6671   -0.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    7.1286   -3.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    4.4045   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    5.5327   -4.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    1.9770   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    8.8745   -3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    8.9886   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    8.1426   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  2  0  0  0  0
  3  5  2  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 24  2  0  0  0  0
 10 26  1  0  0  0  0
 11 22  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 26  1  0  0  0  0
 20 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  CHG  2  20   1  23  -1
M  END
> <External_ID>
AZ1276

> <First Sample Reg. Date>
3/1/04

> <SAU Gyr IC50 (µM)>
0.0935

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>149.8

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1271
  -OEChem-02281814133D

 56 58  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    2.8753   -5.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    2.0787   -3.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613    2.3680   -5.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    3.9495   -5.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451    3.2818   -5.4644 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    6.8358   -4.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    1.7165   -5.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    7.3251   -2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    1.6197   -3.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440    2.9944   -3.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1818    1.3784   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    4.5966   -5.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    2.8511   -5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991    2.8260   -5.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713    1.4502   -5.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    4.8688   -5.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378    4.2686   -5.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    8.2567   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
  9 29  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 28  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <External_ID>
AZ1271

> <First Sample Reg. Date>
2/24/04

> <SAU Gyr IC50 (µM)>
0.0138

> <SAU Gyr Ki (µM)>
0.0116

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>127.1

> <Mean Human Prot binding (% free)>
1.2

> <Mean LogD>
0.2

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1277
  -OEChem-02281814133D

 45 47  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    6.8358   -4.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    7.3251   -2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    3.9637   -5.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    4.5945   -5.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    2.8440   -5.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    8.2567   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    3.8879   -6.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 26  1  0  0  0  0
  2  6  2  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 24  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <External_ID>
AZ1277

> <First Sample Reg. Date>
3/2/04

> <SAU Gyr IC50 (µM)>
0.0241

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
12.79

> <Mean Human Prot binding (% free)>
3.4

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1283
  -OEChem-02281814133D

 46 48  0     1  0  0  0  0  0999 V2000
    3.4207    2.7572   -2.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    3.7676   -2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    1.4232   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828    2.1102   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    3.4442   -1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    1.0997   -1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -0.7215   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903   -0.4439   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053   -1.9339   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896   -1.4950    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    4.4979   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -2.6757   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -0.8093   -2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -0.6371   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -2.2782   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -2.1065   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.3480   -1.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5571   -2.5937   -1.1138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4554   -1.7452    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582   -2.3947    0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -2.0069   -0.8489 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    5.7072   -1.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -3.8012   -1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    4.0124   -1.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    0.2721   -2.4379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9471    0.9372   -0.9988 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    3.0091   -2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675    4.8038   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6424   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    1.8562   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -0.6700   -3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.1872   -2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -0.0013   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -0.3787    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -2.5497   -3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -2.9000   -2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -2.7197   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -2.2552    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.9495   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -3.6722   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2436   -2.2950    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1865   -2.3355    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8990   -0.8078    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -3.2646    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -1.0523   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501    4.7156   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 18 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  6  0  0  0
 18 40  1  6  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <External_ID>
AZ1283

> <First Sample Reg. Date>
4/1/04

> <SAU Gyr IC50 (µM)>
33.3

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>161.9

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1282
  -OEChem-02281814133D

 54 57  0     0  0  0  0  0  0999 V2000
   -2.0232    4.5705   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    3.7617   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    5.4784   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    3.1785   -3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    3.8597   -1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    4.7793   -2.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    5.5755   -2.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    4.1061   -4.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    4.2826   -5.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    7.7914   -3.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    4.8986   -3.8985 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    3.6576   -5.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    5.2349   -6.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    6.4809   -3.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    4.4921    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    3.0605    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    6.1114   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    2.5650   -3.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    8.4120   -4.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    7.7365   -3.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    8.2264   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    5.3611   -6.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 23  2  0  0  0  0
  7 25  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  2  0  0  0  0
 14 29  1  0  0  0  0
 15 26  1  0  0  0  0
 15 28  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 30  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1282

> <First Sample Reg. Date>
3/31/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00328

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.095

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1280
  -OEChem-02281814133D

 54 56  0     0  0  0  0  0  0999 V2000
    0.1358    4.9171   -3.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    4.7772   -2.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    3.1977   -3.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    4.1274   -4.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541    3.8475   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    4.2736   -5.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    3.7259   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    4.0931   -6.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    4.9114    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    4.6182   -6.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715    2.6884   -0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235    3.9838   -5.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    4.9041    0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    5.6446   -4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    5.3983   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    2.5820   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    3.8365   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    5.1143   -6.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    3.4003   -7.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    5.9046    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    4.1658    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    4.6657    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 25  2  0  0  0  0
 11 28  1  0  0  0  0
 12 26  2  0  0  0  0
 12 29  1  0  0  0  0
 13 24  1  0  0  0  0
 13 27  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <External_ID>
AZ1280

> <First Sample Reg. Date>
3/22/04

> <SAU Gyr IC50 (µM)>
0.216

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>136.7

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1275
  -OEChem-02281814133D

 56 58  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    3.8864   -6.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    4.1548   -7.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    4.0605   -6.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    4.0113   -7.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    6.8358   -4.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    3.7065   -7.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    7.3251   -2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    3.9637   -5.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    3.3623   -7.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256    5.1186   -7.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3329    4.0830   -8.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    4.5945   -5.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    2.8440   -5.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    3.2600   -5.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    5.0269   -6.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554    4.8124   -8.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104    3.0645   -8.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    8.2567   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 26  2  0  0  0  0
  9 28  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  2  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <External_ID>
AZ1275

> <First Sample Reg. Date>
3/1/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00877

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.62

> <Mean Human Prot binding (% free)>
0.4667

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1285
  -OEChem-02281814133D

 47 49  0     0  0  0  0  0  0999 V2000
    4.0081    1.4635   -2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.1425   -1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    1.2795   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    0.4536    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    0.6375   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    0.7746   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194   -4.2461   -2.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -4.9420   -3.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -3.6382   -2.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -4.7381   -3.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305    0.3036    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -2.7902   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    0.7105   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -1.1603    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.9652   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -0.8930    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -0.7315    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    0.5727    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3062   -5.2156   -4.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -3.9440   -2.9201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -1.6446   -1.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640   -0.1482    1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824   -3.1469   -0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2210    0.5419    0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.4065    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -4.1833   -2.3191 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -5.8586   -5.0424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    1.8556   -3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    1.2903   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.5329   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.0588    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    1.3923    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    0.9600   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143   -2.2272    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -0.6217    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    0.4135   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    2.0323   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -1.1477    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -1.5722   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -0.8079    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -6.1820   -4.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -4.5025   -5.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -5.3503   -5.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530   -3.6308   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -1.4463   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9953    0.3189    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    1.1166    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <External_ID>
AZ1285

> <First Sample Reg. Date>
4/5/04

> <SAU Gyr IC50 (µM)>
>50

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>155.6

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1286
  -OEChem-02281814133D

 54 56  0     0  0  0  0  0  0999 V2000
    0.1037    4.9287   -3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    2.8350   -3.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    4.2161   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    3.7704   -4.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    5.1516   -2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    3.5380   -5.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    6.3594   -2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.8437   -7.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    7.9326   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    4.4337   -6.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    6.9604   -2.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    2.2019   -5.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    6.7520   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    5.6584   -4.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    1.9315   -3.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    4.3901   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.7555   -7.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    2.2423   -7.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    2.2693   -7.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    8.1348    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    7.7911   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    8.7755   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 25  2  0  0  0  0
 11 28  1  0  0  0  0
 12 26  2  0  0  0  0
 12 29  1  0  0  0  0
 13 24  1  0  0  0  0
 13 27  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <External_ID>
AZ1286

> <First Sample Reg. Date>
4/9/04

> <SAU Gyr IC50 (µM)>
0.422

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>136.7

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1288
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
    1.7713    2.3154    4.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    2.0143    2.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    1.4110    5.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -0.0956    3.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    0.8088    2.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    0.2055    4.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -4.6999   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -6.1029   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -4.1560   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -6.3736   -1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    0.4080    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    0.4897    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -0.7365    5.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -2.7315   -1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    0.0803   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    0.2520    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    0.3081   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.4642   -1.4993 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7772   -7.6477   -2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -5.1827   -2.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -1.8829   -1.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -0.5717    7.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -2.3852   -2.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -1.8582    5.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811   -3.8561    1.1844 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -7.2393    0.9047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    3.2544    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.7291    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    1.6552    6.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -1.0370    3.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.5998    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    1.0024   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -0.6345   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -0.7264    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    1.0021    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0858   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    1.3560   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -0.3622   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -8.0863   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -7.5192   -3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -8.3940   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -5.0776   -3.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -2.2289   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -2.4998    6.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 22  2  0  0  0  0
 13 24  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 11 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <External_ID>
AZ1288

> <First Sample Reg. Date>
4/14/04

> <SAU Gyr IC50 (µM)>
0.0346

> <SAU Gyr Ki (µM)>
0.0218

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
5.086

> <Mean Human Prot binding (% free)>

> <Mean LogD>
2.15

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1289
  -OEChem-02281814133D

 48 50  0     0  0  0  0  0  0999 V2000
    0.1037    4.9287   -3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    2.8350   -3.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    4.2161   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    3.7704   -4.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    5.1516   -2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    3.5380   -5.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    6.3594   -2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    4.2959   -6.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    7.2509   -2.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    2.3653   -5.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    6.4199   -0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    5.6584   -4.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    1.9315   -3.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    4.3901   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    2.1996   -6.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    7.2309   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 23  2  0  0  0  0
 11 26  1  0  0  0  0
 12 24  2  0  0  0  0
 12 27  1  0  0  0  0
 13 22  1  0  0  0  0
 13 25  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <External_ID>
AZ1289

> <First Sample Reg. Date>
4/19/04

> <SAU Gyr IC50 (µM)>
0.0209

> <SAU Gyr Ki (µM)>
0.0121

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>132.2

> <Mean Human Prot binding (% free)>

> <Mean LogD>
<-1

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1291
  -OEChem-02281814133D

 46 48  0     1  0  0  0  0  0999 V2000
    1.3992    4.5390   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    4.9709   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    3.1959   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137    2.7163   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    4.0595   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    2.2845   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -6.3824   -2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -7.6876   -2.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -5.8183   -2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -7.8813   -2.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    4.5102    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -4.4687   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -0.0962   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    0.3672   -2.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -1.5609   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -1.0991   -3.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    0.8269   -1.9168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2413   -2.0080   -1.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4548   -9.0398   -3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -6.7384   -2.4167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -3.3975   -2.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    3.7928    0.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -4.3716   -0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    5.8450    0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -5.6588   -2.3723 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -8.8053   -3.5391 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    5.2484   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    6.0199   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    2.8684   -2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    2.0041   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.0076   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.2019   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    0.9915   -3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    0.5011   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -1.6986   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -2.1903   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -1.4026   -3.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.2108   -3.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    0.7441   -2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -1.9966   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -9.7251   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -8.7336   -3.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -9.6184   -4.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -6.5955   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -3.5577   -3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721    6.1590    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 18 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  1  0  0  0
 18 40  1  6  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <External_ID>
AZ1291

> <First Sample Reg. Date>
4/23/04

> <SAU Gyr IC50 (µM)>
0.176

> <SAU Gyr Ki (µM)>
0.224

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
40.48

> <Mean Human Prot binding (% free)>

> <Mean LogD>
2.29

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1284
  -OEChem-02281814133D

 53 55  0     0  0  0  0  0  0999 V2000
    4.6741    1.8176   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.1427   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    1.6335    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    0.0997   -1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    0.2838   -2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    0.7746   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194   -4.2461   -2.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -4.9420   -3.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -3.6382   -2.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -4.7381   -3.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.4201   -3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -2.7902   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    0.7105   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -1.1603    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.9652   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -0.8930    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -0.7315    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    0.5727    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3062   -5.2156   -4.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -2.7715   -5.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977   -1.9619   -4.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -3.9440   -2.9201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -1.6446   -1.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014   -0.3183   -3.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824   -3.1469   -0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.4065    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809   -1.2139   -3.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -4.1833   -2.3191 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -5.8586   -5.0424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    2.4873    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    1.2932   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    2.1630    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.5688   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    1.3923    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    0.9600   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143   -2.2272    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -0.6217    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    0.4135   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    2.0323   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -1.1477    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -1.5722   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -0.8079    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -6.1820   -4.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -4.5025   -5.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -5.3503   -5.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -3.4706   -4.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -2.1139   -5.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -3.3374   -6.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.2648   -5.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -2.6205   -4.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530   -3.6308   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -1.4463   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    1.1166    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 24  2  0  0  0  0
 11 27  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <External_ID>
AZ1284

> <First Sample Reg. Date>
4/2/04

> <SAU Gyr IC50 (µM)>
>50

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>145.7

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1294
  -OEChem-02281814133D

 50 53  0     0  0  0  0  0  0999 V2000
   -2.4138    5.4259   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    4.5021   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    5.5572   -2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    3.7055   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    4.8712   -3.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    4.7633   -2.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    3.8292   -1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    4.0517   -4.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    4.1340   -5.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    3.1470   -3.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    4.8959   -6.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    3.2632   -5.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    6.0438   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    4.4040    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    6.2847   -3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    2.9962    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    5.5806   -4.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    3.3117   -6.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 22  2  0  0  0  0
 13 24  1  0  0  0  0
 14 26  2  0  0  0  0
 14 28  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <External_ID>
AZ1294

> <First Sample Reg. Date>
4/28/04

> <SAU Gyr IC50 (µM)>
0.0298

> <SAU Gyr Ki (µM)>
0.0258

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.471

> <Mean Human Prot binding (% free)>

> <Mean LogD>
1.71

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1293
  -OEChem-02281814133D

 53 56  0     0  0  0  0  0  0999 V2000
   -2.4138    5.4259   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    4.5021   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    5.5572   -2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    3.7055   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    4.8712   -3.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    4.7633   -2.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    3.8292   -1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    4.0517   -4.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    4.1340   -5.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    3.2390   -6.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    3.1470   -3.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    4.9053   -6.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131    3.2518   -5.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    6.0438   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    4.4040    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    6.2847   -3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    2.9962    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    5.5806   -4.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    2.4959   -6.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    4.2301   -6.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    2.9772   -7.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 13 23  2  0  0  0  0
 13 25  1  0  0  0  0
 14 27  2  0  0  0  0
 14 29  1  0  0  0  0
 15 26  1  0  0  0  0
 15 28  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <External_ID>
AZ1293

> <First Sample Reg. Date>
4/28/04

> <SAU Gyr IC50 (µM)>
0.494

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1295
  -OEChem-02281814133D

 53 56  0     0  0  0  0  0  0999 V2000
   -2.0217    4.5721   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    3.7625   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    5.4808   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    3.1785   -3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    3.8605   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    4.7810   -2.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    5.5780   -2.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    4.1070   -4.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    4.2833   -5.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    5.5102   -7.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    4.9004   -3.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    3.6452   -5.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    5.2447   -6.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    6.4643   -3.4612 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    4.4940    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    3.0601    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    6.1160   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    2.5659   -3.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    6.2923   -7.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    4.5963   -7.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    5.8476   -7.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 23  2  0  0  0  0
  7 25  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  2  0  0  0  0
 14 29  1  0  0  0  0
 15 26  1  0  0  0  0
 15 28  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <External_ID>
AZ1295

> <First Sample Reg. Date>
4/29/04

> <SAU Gyr IC50 (µM)>
0.144

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>133.5

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1287
  -OEChem-02281814133D

 57 59  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    5.0815   -3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.9217   -3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    6.4303   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    2.8659   -5.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3550    2.5277   -5.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.8178   -5.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    3.2770   -5.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147    2.0986   -5.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7603   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    3.9495   -5.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    6.8358   -4.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    1.7110   -5.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    7.3251   -2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.7147   -1.5319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774    2.9847   -6.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347    1.6725   -5.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6553    3.2621   -4.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    4.5966   -5.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    2.8511   -5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    4.0381   -4.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0509    3.7377   -6.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    1.6457   -4.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    1.3216   -6.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    4.8656   -5.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    8.2567   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
  9 29  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 10 28  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <External_ID>
AZ1287

> <First Sample Reg. Date>
4/13/04

> <SAU Gyr IC50 (µM)>
0.0114

> <SAU Gyr Ki (µM)>
0.00606

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
113.8

> <Mean Human Prot binding (% free)>

> <Mean LogD>
0.59

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1290
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
   -3.0533   -3.5264    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    2.7559    3.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    3.8621    4.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    3.2510    2.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -4.5395    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    4.9995    3.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -2.3970    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    2.5128    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -5.9025    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -0.4578   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -1.3104    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.0404    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987    0.9343   -0.5363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4937    0.7938   -0.8547 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7416    6.4246    3.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    2.0536   -1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -2.2970    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    4.6159    2.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -1.3386    0.3751 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2271    1.7315    0.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    2.6129   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -6.7717    2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004   -6.2357    2.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    2.0846   -0.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -3.9403    1.0709 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.1197    3.8461 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    3.7918    5.9601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -3.6292    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -0.3832   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -0.9688   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -2.3265    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -0.9148    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    0.4942    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706   -0.1772   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    1.4757   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    0.3064   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    6.7370    3.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    7.0814    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    6.6386    4.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    3.0580   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    1.3654   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    1.7088   -2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    5.2438    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    1.6483    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968   -7.1726    2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 16 24  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  6  0  0  0
 14 36  1  6  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1290

> <First Sample Reg. Date>
4/20/04

> <SAU Gyr IC50 (µM)>
0.00858

> <SAU Gyr Ki (µM)>
<0.00175

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.308

> <Mean Human Prot binding (% free)>

> <Mean LogD>
0.23

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1297
  -OEChem-02281814133D

 54 57  0     0  0  0  0  0  0999 V2000
   -2.4137    5.4261   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    4.5019   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    5.5578   -2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    3.7052   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    4.7638   -2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    3.8293   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    4.8722   -3.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    4.0525   -4.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848    4.1206   -5.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    5.2991   -5.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    3.1474   -3.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    5.1297   -5.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    2.9262   -5.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    5.7587   -4.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    6.0453   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    4.4005    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    6.2884   -3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005    2.9954    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    6.1035   -6.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    4.9816   -5.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    4.4513   -6.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    2.9619   -6.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 13 23  2  0  0  0  0
 13 25  1  0  0  0  0
 14 27  2  0  0  0  0
 14 29  1  0  0  0  0
 15 26  1  0  0  0  0
 15 28  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 30  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1297

> <First Sample Reg. Date>
5/3/04

> <SAU Gyr IC50 (µM)>
0.0385

> <SAU Gyr Ki (µM)>
0.0343

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.19

> <Mean Human Prot binding (% free)>

> <Mean LogD>
1.29

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1296
  -OEChem-02281814133D

 41 43  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    4.9949   -3.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    6.3659   -3.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    3.9134   -3.8971 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    2.7770   -3.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    6.7777   -3.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    4.7202   -1.5581 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    7.0948   -3.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    6.4353   -4.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    7.6776   -3.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  5 22  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <External_ID>
AZ1296

> <First Sample Reg. Date>
5/3/04

> <SAU Gyr IC50 (µM)>
0.0383

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
20.5

> <Mean Human Prot binding (% free)>

> <Mean LogD>
2.63

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1303
  -OEChem-02281814133D

 41 43  0     0  0  0  0  0  0999 V2000
    0.4918    5.0342   -2.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    4.1278   -3.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962    4.4109   -4.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854    2.8631   -3.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    5.5366   -5.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    4.3506   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    3.2959   -5.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    6.1034   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    3.4797   -6.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  2  0  0  0  0
  8 23  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
  1 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <External_ID>
AZ1303

> <First Sample Reg. Date>
5/10/04

> <SAU Gyr IC50 (µM)>
0.0489

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
165.3

> <Mean Human Prot binding (% free)>

> <Mean LogD>
-0.37

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1301
  -OEChem-02281814133D

 51 54  0     0  0  0  0  0  0999 V2000
    2.2850   -2.2958    5.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -1.3227    4.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -3.0060    5.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -1.0535    3.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -2.7378    4.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -1.7551    3.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    0.2601   -2.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145   -0.1407   -3.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    0.8215   -3.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.1878   -4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -2.2367    1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816   -3.5044    3.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -3.1868    2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    1.3969   -2.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840   -3.8569    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    1.5407    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -0.2014   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    0.4575    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -1.2171   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    0.9541   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    0.0078   -6.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.7719   -4.7357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.5170    2.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -0.5529    1.1987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    0.5362   -1.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -4.3636    4.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    2.5753   -2.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -3.3409    1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -5.1197    2.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    0.0750   -1.0898 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248   -0.8911   -3.5515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -2.5008    6.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -0.7699    4.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -3.7611    6.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.2859    2.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.9643    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    2.2705    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    2.0839    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    0.2088   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.7137   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    0.9382    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    0.0053    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.7559   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -1.9604    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    1.7398   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    0.8819   -6.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -0.1343   -7.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6596   -0.8826   -6.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.1130   -5.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -0.4081   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -5.3256    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  2  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 27  2  0  0  0  0
 15 28  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 24  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 11 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 25 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <External_ID>
AZ1301

> <First Sample Reg. Date>
5/4/04

> <SAU Gyr IC50 (µM)>
1.1

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
8.633

> <Mean Human Prot binding (% free)>

> <Mean LogD>
3.05

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1304
  -OEChem-02281814133D

 43 45  0     0  0  0  0  0  0999 V2000
    0.0138    6.3999   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    5.0821   -3.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    3.9218   -3.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520    2.6792   -5.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    7.4743   -3.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7601   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    3.9340   -5.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    4.7153   -1.5335 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    2.8398   -6.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    2.0046   -5.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    2.2402   -5.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  3  0  0  0  0
  2  7  2  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 25  1  0  0  0  0
  4  6  2  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 23  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <External_ID>
AZ1304

> <First Sample Reg. Date>
5/10/04

> <SAU Gyr IC50 (µM)>
0.147

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>154.5

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1305
  -OEChem-02281814133D

 40 42  0     0  0  0  0  0  0999 V2000
    0.0138    6.3999   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    5.0821   -3.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    3.9218   -3.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    7.4743   -3.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7601   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    3.9340   -5.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    4.7153   -1.5335 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    3.0337   -5.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  3  0  0  0  0
  2  7  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 24  1  0  0  0  0
  4  6  2  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <External_ID>
AZ1305

> <First Sample Reg. Date>
5/10/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0344

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
9.993

> <Mean Human Prot binding (% free)>

> <Mean LogD>
1.31

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1302
  -OEChem-02281814133D

 47 49  0     0  0  0  0  0  0999 V2000
    0.4918    5.0342   -2.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    4.1278   -3.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962    4.4109   -4.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    2.0736   -7.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    3.4325   -7.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854    2.8631   -3.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    5.5475   -5.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    4.3506   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    3.2784   -5.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    6.1034   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    1.6203   -7.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898    1.4028   -7.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    2.1579   -8.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    3.8803   -7.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    4.1011   -7.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  8 25  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <External_ID>
AZ1302

> <First Sample Reg. Date>
5/7/04

> <SAU Gyr IC50 (µM)>
0.282

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>154.1

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1300
  -OEChem-02281814133D

 57 60  0     0  0  0  0  0  0999 V2000
    2.2850   -2.2958    5.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -1.3227    4.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -3.0060    5.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -1.0535    3.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -2.7378    4.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -1.7551    3.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    0.2601   -2.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145   -0.1407   -3.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    0.8215   -3.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.1878   -4.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -2.2367    1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816   -3.5044    3.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -3.1868    2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    1.3969   -2.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840   -3.8569    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    1.5407    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -0.2014   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    0.4575    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -1.2171   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    0.9541   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    0.0078   -6.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463   -7.2886    3.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216   -5.9131    2.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.7719   -4.7357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.5170    2.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -0.5529    1.1987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    0.5362   -1.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -4.3636    4.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    2.5753   -2.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -3.3233    1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -5.1237    2.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    0.0750   -1.0898 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248   -0.8911   -3.5515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -2.5008    6.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -0.7699    4.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -3.7611    6.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.2859    2.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.9643    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    2.2705    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    2.0839    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    0.2088   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.7137   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    0.9382    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    0.0053    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.7559   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -1.9604    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    1.7398   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    0.8819   -6.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -0.1343   -7.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6596   -0.8826   -6.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -7.7901    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -7.2189    4.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293   -7.9086    2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013   -5.4171    2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353   -5.9845    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.1130   -5.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -0.4081   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 32  1  0  0  0  0
  8 10  2  0  0  0  0
  8 33  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 21  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 13 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 29  2  0  0  0  0
 15 30  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 31  1  0  0  0  0
 25 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
 11 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <External_ID>
AZ1300

> <First Sample Reg. Date>
5/4/04

> <SAU Gyr IC50 (µM)>
5.05

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>130.2

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1307
  -OEChem-02281814133D

 49 52  0     0  0  0  0  0  0999 V2000
   -1.7079    5.5457   -2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    4.8812   -3.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    5.3604   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    3.7257   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    4.7644   -2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    3.8285   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    4.0645   -4.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    4.1533   -5.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    4.4704   -0.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    3.1554   -3.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    4.9180   -6.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    3.2854   -5.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    6.2820   -3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    5.5929   -4.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    5.9452   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    3.0262    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    3.3382   -6.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 29  1  0  0  0  0
  8 11  2  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 12 22  2  0  0  0  0
 12 24  1  0  0  0  0
 13 26  2  0  0  0  0
 13 28  1  0  0  0  0
 14 25  1  0  0  0  0
 14 27  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <External_ID>
AZ1307

> <First Sample Reg. Date>
5/14/04

> <SAU Gyr IC50 (µM)>
0.0364

> <SAU Gyr Ki (µM)>
0.0879

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
142.8

> <Mean Human Prot binding (% free)>

> <Mean LogD>
0.39

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1292
  -OEChem-02281814133D

 59 62  0     1  0  0  0  0  0999 V2000
   -5.8024    5.2267    6.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2987    6.4097    7.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    4.8424    7.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    0.7039   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732    1.8021   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702    6.7126    8.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    1.7716    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    3.6726    7.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -0.1471   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    1.7426   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    2.9790    4.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    1.3573    4.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.4334   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    3.2658    3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    1.6657    3.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -0.0300   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    1.4153   -2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    0.8157   -2.2841 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3076    2.5164    5.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999    7.8214    9.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    2.3698   -1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    2.4159    0.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    5.7532    8.4167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    2.1141    2.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    3.6050    5.9533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    1.5809   -2.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    2.8393    8.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -0.0513   -3.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    2.5450   -0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452    0.9481   -0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496   -1.1519   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    0.4179    0.8183 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4755    4.4365    5.3509 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.6670    7.2908    6.8033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    2.1882    4.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    3.8713    5.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    1.0897    5.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    0.4759    4.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -1.2462   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.7840   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    4.1559    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    3.4825    2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    0.7584    3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    2.4386    3.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.4348    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -0.8757    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    1.0641   -2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    2.5100   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    0.6038   -3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    2.1781    6.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988    7.5557   10.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888    8.0937    9.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9309    8.7405    8.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    2.4476   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    3.3908   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    5.7226    9.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818    4.2987    5.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    0.8747   -3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -1.7440   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 32  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <External_ID>
AZ1292

> <First Sample Reg. Date>
4/27/04

> <SAU Gyr IC50 (µM)>
0.0134

> <SAU Gyr Ki (µM)>
0.012

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>108.4

> <Mean Human Prot binding (% free)>

> <Mean LogD>
0.01

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1298
  -OEChem-02281814133D

 59 61  0     1  0  0  0  0  0999 V2000
    0.1034    4.9285   -3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    4.2161   -1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.8348   -3.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    5.1515   -2.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    3.7701   -4.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    6.3593   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    7.9327   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.5320   -5.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    4.2203   -7.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    4.1068   -6.2151 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    6.9598   -2.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.7229   -8.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    3.2242   -5.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    6.7523   -0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    5.6566   -4.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    4.3897   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    1.9323   -3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    8.1353    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    7.7909   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    8.7756   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    2.4498   -5.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    3.9780   -6.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    3.2412   -8.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    4.8996   -8.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    5.0829   -5.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    4.7758   -9.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    2.3667   -6.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 11 26  2  0  0  0  0
 11 30  1  0  0  0  0
 12 25  1  0  0  0  0
 12 27  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <External_ID>
AZ1298

> <First Sample Reg. Date>
5/4/04

> <SAU Gyr IC50 (µM)>
0.334

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>132.1

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1299
  -OEChem-02281814133D

 56 58  0     1  0  0  0  0  0999 V2000
    0.1034    4.9285   -3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    4.2161   -1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.8348   -3.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    5.1515   -2.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    3.7701   -4.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    6.3593   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.5320   -5.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    4.2203   -7.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    4.1068   -6.2151 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    7.2504   -2.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    6.4199   -0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.7229   -8.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    3.2242   -5.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    5.6566   -4.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    4.3897   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    1.9323   -3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    2.4498   -5.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    3.9780   -6.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    3.2412   -8.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    4.8996   -8.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    5.0829   -5.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    7.2309   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    4.7758   -9.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    2.3667   -6.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 11 25  2  0  0  0  0
 11 27  1  0  0  0  0
 12 24  1  0  0  0  0
 12 26  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <External_ID>
AZ1299

> <First Sample Reg. Date>
5/4/04

> <SAU Gyr IC50 (µM)>
0.0583

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>136.1

> <Mean Human Prot binding (% free)>

> <Mean LogD>
-0.34

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1311
  -OEChem-02281814133D

 50 53  0     0  0  0  0  0  0999 V2000
   -2.0217    4.5721   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    3.7625   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    5.4808   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    3.1785   -3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    3.8605   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    4.7810   -2.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    5.5780   -2.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    4.1070   -4.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    4.2833   -5.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    4.9004   -3.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    3.6574   -5.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    5.2366   -6.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    6.4643   -3.4612 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    4.4940    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    3.0601    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    6.1160   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    2.5659   -3.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    5.3626   -6.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 26  2  0  0  0  0
 14 28  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <External_ID>
AZ1311

> <First Sample Reg. Date>
5/19/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00314

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.5373

> <Mean Human Prot binding (% free)>

> <Mean LogD>
0.9

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1308
  -OEChem-02281814133D

 46 48  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    5.0821   -3.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    3.9217   -3.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    6.4340   -3.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    7.8766   -5.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7600   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    3.8796   -5.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    7.4247   -2.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    6.5639   -4.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    4.7154   -1.5339 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    7.8200   -6.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    8.5196   -5.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    8.2872   -4.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    4.7214   -5.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    2.9921   -5.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 26  1  0  0  0  0
  2  5  2  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 16 24  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <External_ID>
AZ1308

> <First Sample Reg. Date>
5/18/04

> <SAU Gyr IC50 (µM)>
0.105

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>148

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1313
  -OEChem-02281814133D

 49 52  0     0  0  0  0  0  0999 V2000
   -2.0062    4.5138   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    5.4289   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    3.7114   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    5.5402   -2.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    3.8293   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    4.7500   -2.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    4.0662   -3.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    4.2055   -5.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    4.8712   -3.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    3.1531   -3.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    4.9934   -6.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    3.3588   -5.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    4.4260    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    6.0588   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    3.0040    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    6.2647   -3.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    3.4459   -6.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  2  0  0  0  0
 14 27  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <External_ID>
AZ1313

> <First Sample Reg. Date>
5/21/04

> <SAU Gyr IC50 (µM)>
0.0171

> <SAU Gyr Ki (µM)>
0.0157

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
71.38

> <Mean Human Prot binding (% free)>

> <Mean LogD>
0.58

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1315
  -OEChem-02281814133D

 50 53  0     0  0  0  0  0  0999 V2000
   -1.6494    5.5735   -2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952    5.4763   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    3.7609   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    3.1786   -3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    3.8589   -1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287    4.7780   -2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    4.5690   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    4.1056   -4.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    4.2829   -5.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    4.8974   -3.8992 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    3.6591   -5.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    5.2345   -6.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    4.4722    0.7614 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    6.2921   -3.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651    6.1100   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    3.0596    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    2.5669   -3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    5.3612   -6.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 26  2  0  0  0  0
 14 28  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <External_ID>
AZ1315

> <First Sample Reg. Date>
5/25/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00184

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.5373

> <Mean Human Prot binding (% free)>

> <Mean LogD>
1.64

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1316
  -OEChem-02281814133D

 44 46  0     0  0  0  0  0  0999 V2000
    0.3176    4.2130   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    2.8404   -3.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    5.1125   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    3.8012   -4.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    3.6261   -5.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    4.9357   -3.8531 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    2.6606   -6.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    4.6610   -6.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    4.4128   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    1.9455   -3.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    6.0290   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    4.5518   -7.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 25  1  0  0  0  0
  6  9  2  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <External_ID>
AZ1316

> <First Sample Reg. Date>
5/28/04

> <SAU Gyr IC50 (µM)>
0.0274

> <SAU Gyr Ki (µM)>
0.034

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>161.1

> <Mean Human Prot binding (% free)>

> <Mean LogD>
1.01

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1314
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
    1.0557   -0.0710    1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -0.4615    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -0.6662    2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -2.0426    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -1.4473   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -6.9727    6.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -7.8897    7.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -6.5910    5.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525   -8.0403    7.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -2.0379    3.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.8535   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688   -5.6485    4.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -3.4973    2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759   -3.3307    3.9238 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3574   -8.8605    8.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.6809   -2.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -7.2460    6.7257 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -2.2470    2.7228 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -4.3626    4.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -1.1922    4.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -1.1115   -2.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817   -6.0545    3.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -3.1620   -1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -6.4492    5.2003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -8.6591    7.8064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4432    0.6968    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.0085    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -0.3544    3.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428   -2.8124    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -3.4444    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324   -4.3465    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538   -3.1434    3.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319   -9.8603    8.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688   -8.3954    9.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -8.9987    9.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -4.7283   -2.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -3.0956   -3.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -3.6097   -3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343   -7.1562    6.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -4.1094    5.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 22  2  0  0  0  0
 12 24  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <External_ID>
AZ1314

> <First Sample Reg. Date>
5/24/04

> <SAU Gyr IC50 (µM)>
4.56

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>161.5

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1309
  -OEChem-02281814133D

 42 44  0     0  0  0  0  0  0999 V2000
   -4.1381    2.6040    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    1.8830    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    1.8535   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    2.5854   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.2252   -4.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -0.1604   -5.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -0.7738   -3.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -1.3834   -5.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239    3.1984   -1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -0.8611   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -1.5617    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    0.5354    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.6799   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    1.3433    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -0.8674   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590   -2.2567   -6.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -1.7466   -4.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.4313    0.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    0.6170    0.5326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -0.8180   -1.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7563    3.8566   -1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.9436   -1.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    1.6643   -3.8946 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.7282   -7.0739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452    3.0885    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107    1.6572    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    1.5986   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033    3.0801   -2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.8154    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -2.5071   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    1.0837    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    0.4461    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -0.5485   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -1.2046    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    2.3008    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    1.5725   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -1.4596    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196   -2.0187   -6.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -3.3238   -6.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -2.1566   -7.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -2.6017   -3.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.6855   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 21  2  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <External_ID>
AZ1309

> <First Sample Reg. Date>
5/18/04

> <SAU Gyr IC50 (µM)>
6.83

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>173.3

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>3.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1310
  -OEChem-02281814133D

 44 46  0     0  0  0  0  0  0999 V2000
   -4.1381    2.6040    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    1.8830    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    1.8535   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    2.5854   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.2252   -4.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -0.1604   -5.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -0.7738   -3.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -1.3834   -5.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239    3.1984   -1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -0.8611   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -1.5617    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    0.5354    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.6799   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    1.3433    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -0.8674   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590   -2.2567   -6.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126    3.8915   -1.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -1.7466   -4.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.4313    0.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    0.6170    0.5326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -0.8180   -1.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.9436   -1.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3633    4.3561   -2.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    1.6643   -3.8946 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.7282   -7.0739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452    3.0885    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107    1.6572    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    1.5986   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    3.0831   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.8154    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -2.5071   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    1.0837    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    0.4461    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -0.5485   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -1.2046    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    2.3008    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    1.5725   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -1.4596    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196   -2.0187   -6.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -3.3238   -6.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -2.1566   -7.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -2.6017   -3.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.6855   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1436    4.8405   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <External_ID>
AZ1310

> <First Sample Reg. Date>
5/18/04

> <SAU Gyr IC50 (µM)>
6.88

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>166.5

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>3.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1317
  -OEChem-02281814133D

 47 49  0     0  0  0  0  0  0999 V2000
    0.3176    4.2130   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    2.8404   -3.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    5.1125   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    3.8012   -4.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    3.6261   -5.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    4.6186   -7.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    4.9357   -3.8531 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    2.6499   -6.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    4.6757   -6.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    4.4128   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    1.9455   -3.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    6.0290   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    5.5107   -8.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    3.7215   -8.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    4.5798   -8.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 26  1  0  0  0  0
  6  9  2  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <External_ID>
AZ1317

> <First Sample Reg. Date>
5/28/04

> <SAU Gyr IC50 (µM)>
<0.0983

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>155.6

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>3.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1306
  -OEChem-02281814133D

 55 58  0     0  0  0  0  0  0999 V2000
   -1.7079    5.5457   -2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    4.8812   -3.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    5.3604   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    3.7257   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    4.7644   -2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    3.8285   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    4.0645   -4.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    4.1533   -5.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384    2.2372   -6.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    3.2675   -6.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    4.4704   -0.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    3.1554   -3.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    4.9273   -6.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    3.2739   -5.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    6.2820   -3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    5.5929   -4.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    5.9452   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    3.0262    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426    2.4745   -5.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    1.2384   -6.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    2.1936   -7.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    3.0244   -7.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    4.2650   -6.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 31  1  0  0  0  0
  8 11  2  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  2  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 24  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  2  0  0  0  0
 13 30  1  0  0  0  0
 14 27  1  0  0  0  0
 14 29  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <External_ID>
AZ1306

> <First Sample Reg. Date>
5/14/04

> <SAU Gyr IC50 (µM)>
0.299

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>134.4

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1321
  -OEChem-02281814133D

 38 40  0     1  0  0  0  0  0999 V2000
    1.0557   -0.0710    1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -0.4615    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -0.6662    2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -2.0426    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -1.4473   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -6.9727    6.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -7.8897    7.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -6.5910    5.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525   -8.0403    7.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -2.0379    3.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.8535   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688   -5.6485    4.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -3.4973    2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759   -3.3307    3.9238 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3574   -8.8605    8.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -7.2460    6.7257 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -2.2470    2.7228 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -4.3626    4.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -1.1922    4.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -1.3944   -2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817   -6.0545    3.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -2.8215   -1.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -6.4492    5.2003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -8.6591    7.8064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4432    0.6968    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.0085    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -0.3544    3.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428   -2.8124    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -3.4444    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324   -4.3465    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538   -3.1434    3.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319   -9.8603    8.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688   -8.3954    9.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -8.9987    9.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343   -7.1562    6.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -4.1094    5.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -3.1019   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 12 23  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <External_ID>
AZ1321

> <First Sample Reg. Date>
6/7/04

> <SAU Gyr IC50 (µM)>
0.653

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>167.5

> <Mean Human Prot binding (% free)>

> <Mean LogD>
-0.09

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1323
  -OEChem-02281814133D

 42 44  0     0  0  0  0  0  0999 V2000
    7.9314   -3.5989    1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    3.9215   -3.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469   -2.4290    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209   -1.2164    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3725    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    5.0819   -3.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    6.4273   -3.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    7.8513   -5.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -4.5544    2.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7599   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3436    2.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    7.4278   -2.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    6.5445   -4.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    4.7154   -1.5338 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603   -0.7874    0.6556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    1.2381    0.7260 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    3.8638   -4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    7.7831   -6.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    8.4983   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    8.2649   -4.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -3.0869    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  3  0  0  0  0
  2  7  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  2  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  1  0  0  0  0
  2 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <External_ID>
AZ1323

> <First Sample Reg. Date>
6/7/04

> <SAU Gyr IC50 (µM)>
>50

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
18.68

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1319
  -OEChem-02281814133D

 43 45  0     0  0  0  0  0  0999 V2000
   -4.1381    2.6040    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    1.8830    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    1.8535   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    2.5854   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.2252   -4.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -0.1604   -5.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -0.7738   -3.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -1.3834   -5.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239    3.1984   -1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -0.8611   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -1.5617    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    0.5354    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.6799   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    1.3433    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -0.8674   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590   -2.2567   -6.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -1.7466   -4.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.4313    0.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    0.6170    0.5326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -0.8180   -1.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049    3.1607   -2.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.9436   -1.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    3.8688   -1.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    1.6643   -3.8946 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.7282   -7.0739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452    3.0885    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107    1.6572    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    1.5986   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.8154    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -2.5071   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    1.0837    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    0.4461    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -0.5485   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -1.2046    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    2.3008    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    1.5725   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -1.4596    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196   -2.0187   -6.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -3.3238   -6.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -2.1566   -7.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -2.6017   -3.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.6855   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645    4.2911   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 20 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <External_ID>
AZ1319

> <First Sample Reg. Date>
6/1/04

> <SAU Gyr IC50 (µM)>
2.68

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>166.1

> <Mean Human Prot binding (% free)>

> <Mean LogD>
0.73

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1318
  -OEChem-02281814133D

 49 51  0     0  0  0  0  0  0999 V2000
    0.3176    4.2130   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    2.8404   -3.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    5.1125   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    3.8012   -4.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    3.6261   -5.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    5.5737   -8.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    4.9357   -3.8531 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639    4.6385   -6.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    2.6450   -6.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673    4.4562   -7.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    4.4128   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    1.9455   -3.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    6.0290   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    5.4507   -9.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    6.4888   -8.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    5.6322   -8.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    5.4567   -6.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 18 26  1  0  0  0  0
 22 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <External_ID>
AZ1318

> <First Sample Reg. Date>
5/28/04

> <SAU Gyr IC50 (µM)>
0.0109

> <SAU Gyr Ki (µM)>
0.0133

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
9.383

> <Mean Human Prot binding (% free)>

> <Mean LogD>
2.82

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1312
  -OEChem-02281814133D

 55 58  0     0  0  0  0  0  0999 V2000
   -2.0062    4.5138   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    5.4289   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    3.7114   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    5.5402   -2.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    3.8293   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    4.7500   -2.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    4.0662   -3.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    4.2055   -5.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799    2.3758   -6.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    3.3904   -6.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    4.8712   -3.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    3.1531   -3.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    5.0022   -6.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    3.3468   -5.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    4.4260    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    6.0588   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    3.0040    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    6.2647   -3.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051    2.5986   -5.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    1.3656   -6.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    2.3705   -7.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    3.1618   -7.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    4.3992   -6.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 20  1  0  0  0  0
 10 25  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  2  0  0  0  0
 14 29  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <External_ID>
AZ1312

> <First Sample Reg. Date>
5/21/04

> <SAU Gyr IC50 (µM)>
0.177

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>134.4

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1324
  -OEChem-02281814133D

 56 59  0     0  0  0  0  0  0999 V2000
   -2.0223    4.5716   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    3.7623   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921    5.4800   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    3.1785   -3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    3.8602   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    5.5771   -2.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    4.7804   -2.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    4.1067   -4.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    4.2835   -5.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    6.5707   -3.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831    5.5107   -7.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    4.8997   -3.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    3.6460   -5.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    5.2447   -6.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    4.4940    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    3.0602    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    6.1098   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    2.5659   -3.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    7.5359   -3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311    6.2282   -4.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    6.7113   -3.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    6.2925   -7.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    4.5968   -7.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    5.8486   -7.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  2  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 22  1  0  0  0  0
 13 25  1  0  0  0  0
 14 28  2  0  0  0  0
 14 30  1  0  0  0  0
 15 27  1  0  0  0  0
 15 29  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 23 30  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <External_ID>
AZ1324

> <First Sample Reg. Date>
6/14/04

> <SAU Gyr IC50 (µM)>
0.25

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>134.6

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1325
  -OEChem-02281814133D

 39 41  0     0  0  0  0  0  0999 V2000
    7.9314   -3.5989    1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    3.9215   -3.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469   -2.4290    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209   -1.2164    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3725    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    5.0819   -3.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    6.4273   -3.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -4.5544    2.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7599   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3436    2.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    7.4383   -2.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    6.5653   -4.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    4.7154   -1.5338 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603   -0.7874    0.6556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    1.2381    0.7260 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    3.8638   -4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -3.0869    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    7.4888   -5.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  3  0  0  0  0
  2  7  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
  2 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <External_ID>
AZ1325

> <First Sample Reg. Date>
6/14/04

> <SAU Gyr IC50 (µM)>
2.43

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>154.5

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1322
  -OEChem-02281814133D

 55 58  0     0  0  0  0  0  0999 V2000
   -2.0217    4.5721   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    3.7625   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    5.4808   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    3.1785   -3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    3.8605   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    4.7810   -2.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    5.5780   -2.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    4.1070   -4.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    4.2833   -5.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    6.4078   -8.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    4.9004   -3.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    5.2393   -6.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.6423   -5.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    5.4001   -7.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    6.4643   -3.4612 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    4.4940    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    3.0601    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    6.1160   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    2.5659   -3.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    6.5474   -9.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    7.3433   -7.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    6.0942   -8.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    5.7867   -5.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 23  2  0  0  0  0
  7 25  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 32  1  0  0  0  0
 10 13  2  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 28  2  0  0  0  0
 15 27  1  0  0  0  0
 15 29  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 25  1  0  0  0  0
 20 27  1  0  0  0  0
 22 30  1  0  0  0  0
 26 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <External_ID>
AZ1322

> <First Sample Reg. Date>
6/7/04

> <SAU Gyr IC50 (µM)>
0.0134

> <SAU Gyr Ki (µM)>
0.0151

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
64.73

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1327
  -OEChem-02281814133D

 50 53  0     0  0  0  0  0  0999 V2000
   -2.0228    4.5702   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    3.7615   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    5.4784   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    3.1787   -3.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    3.8596   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    4.7796   -2.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    5.5757   -2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.1066   -4.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    4.2847   -5.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    4.8991   -3.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    3.6610   -5.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    5.2371   -6.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    6.7271   -3.7156 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    4.4918    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    3.0591    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    6.1056   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    2.5666   -3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    5.3643   -6.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 26  2  0  0  0  0
 14 28  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <External_ID>
AZ1327

> <First Sample Reg. Date>
6/21/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00137

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2698

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1329
  -OEChem-02281814133D

 48 51  0     0  0  0  0  0  0999 V2000
    7.9317   -3.5987    1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    4.5716   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    5.4804   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    3.7622   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    5.5777   -2.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    3.1787   -3.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471   -2.4288    1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    3.8603   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    4.7809   -2.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5211   -1.2163    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3835   -0.3724    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    4.1072   -4.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    4.2831   -5.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5724   -4.5542    2.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    4.9004   -3.8972 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3433    2.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    3.6568   -5.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    5.2365   -6.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604   -0.7874    0.6553 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    1.2381    0.7255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    4.4933    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    6.1157   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    3.0599    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    6.2979   -3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    2.5665   -3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -3.0866    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    5.3623   -6.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 27  2  0  0  0  0
 15 29  1  0  0  0  0
 16 26  1  0  0  0  0
 16 28  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <External_ID>
AZ1329

> <First Sample Reg. Date>
6/21/04

> <SAU Gyr IC50 (µM)>
1.93

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>139.6

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1326
  -OEChem-02281814133D

 53 56  0     0  0  0  0  0  0999 V2000
   -2.0228    4.5702   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    3.7615   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    5.4784   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    3.1787   -3.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    3.8596   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    4.7796   -2.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    5.5757   -2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.3723    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.2161    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.1066   -4.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.4287    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    4.2847   -5.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.6730    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    5.5123   -7.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    4.8991   -3.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3436    2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    3.6489   -5.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    5.2452   -6.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    6.7271   -3.7156 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.2385    0.7265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.8018    0.6586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    4.4918    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    3.0591    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    6.1056   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    2.5666   -3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -3.6775    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -4.5689    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -3.8084    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    6.2934   -7.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.5986   -7.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    5.8518   -7.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -3.0882    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 23  2  0  0  0  0
  7 25  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  2  0  0  0  0
 14 29  1  0  0  0  0
 15 26  1  0  0  0  0
 15 28  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <External_ID>
AZ1326

> <First Sample Reg. Date>
6/14/04

> <SAU Gyr IC50 (µM)>
0.258

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>129.1

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1328
  -OEChem-02281814133D

 51 54  0     0  0  0  0  0  0999 V2000
    7.9317   -3.5987    1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    4.5716   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    5.4804   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    3.7622   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    5.5777   -2.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    3.1787   -3.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471   -2.4288    1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    3.8603   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    4.7809   -2.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5211   -1.2163    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3835   -0.3724    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    4.1072   -4.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.0949    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    4.2831   -5.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -0.6757    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    5.5099   -7.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5724   -4.5542    2.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    4.9004   -3.8972 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -2.3433    2.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    3.6447   -5.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.6916    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    5.2447   -6.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604   -0.7874    0.6553 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    1.2381    0.7255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    4.4933    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    6.1157   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    3.0599    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    6.2979   -3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    2.5665   -3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0030    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.2122   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9574    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.9544    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4559   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.4940   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.5933    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.4235   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.3468    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    6.2921   -7.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906    4.5959   -7.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    5.8469   -7.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -3.0866    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.2217    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 23  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  2  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 28  2  0  0  0  0
 15 30  1  0  0  0  0
 16 27  1  0  0  0  0
 16 29  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 25 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <External_ID>
AZ1328

> <First Sample Reg. Date>
6/21/04

> <SAU Gyr IC50 (µM)>
16.2

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
33.87

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1320
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -3.0533   -3.5264    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    2.7559    3.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    3.8621    4.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    3.2510    2.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -4.5395    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    4.9995    3.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -2.3970    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    2.5128    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -5.9025    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -0.4578   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -1.3104    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.0404    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987    0.9343   -0.5363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4937    0.7938   -0.8547 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7416    6.4246    3.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -7.5606    2.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    2.0536   -1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -2.2970    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    4.6159    2.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -1.3386    0.3751 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2271    1.7315    0.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    2.6129   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -6.7588    2.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -6.2169    2.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    2.0846   -0.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -3.9403    1.0709 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.1197    3.8461 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    3.7918    5.9601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -3.6292    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -0.3832   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -0.9688   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -2.3265    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -0.9148    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    0.4942    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706   -0.1772   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    1.4757   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    0.3064   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    6.7370    3.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    7.0814    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    6.6386    4.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -7.6544    3.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -7.8129    3.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -8.2388    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    3.0580   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    1.3654   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    1.7088   -2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    5.2438    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    1.6483    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
  1 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  6  0  0  0
 14 37  1  6  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <External_ID>
AZ1320

> <First Sample Reg. Date>
6/5/04

> <SAU Gyr IC50 (µM)>
0.0176

> <SAU Gyr Ki (µM)>
0.0113

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.235

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1331
  -OEChem-02281814133D

 38 40  0     1  0  0  0  0  0999 V2000
    3.0171   -1.3606    1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -0.4864    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468   -1.3289   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -0.7884    2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8904   -1.9400   -4.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2303   -1.5594   -5.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -0.7567    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8852   -2.6525   -3.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0033   -2.0512   -4.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134   -2.5765    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.5067    4.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390   -3.2748   -3.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -2.9074   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -3.3602   -0.9252 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4543   -1.9635   -3.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1750   -2.7141   -3.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -2.2037   -0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5273   -2.8295   -1.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   -2.3925    1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -0.0037    4.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762   -4.1377   -3.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.8624    4.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439   -1.5745   -5.9175 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7779   -0.6610   -6.5366 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -0.3479   -0.3412 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -1.5954    2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -0.0403    2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -1.5417   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -2.2426   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -3.6953   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650   -4.4380   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6996   -1.0683   -3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8320   -2.8436   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371   -1.9143   -4.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -3.1783   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492   -2.1610   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -0.6772    5.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 24  1  0  0  0  0
  7 10  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 12 23  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <External_ID>
AZ1331

> <First Sample Reg. Date>
7/5/04

> <SAU Gyr IC50 (µM)>
0.615

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>138.8

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1336
  -OEChem-02281814133D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.1985    3.8289   -5.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    3.9216   -3.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    5.0820   -3.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    6.4339   -3.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    3.7534   -6.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7600   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    7.4350   -2.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    6.5851   -4.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    4.7153   -1.5335 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    7.5120   -4.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  3  0  0  0  0
  2  6  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  2  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <External_ID>
AZ1336

> <First Sample Reg. Date>
7/26/04

> <SAU Gyr IC50 (µM)>
0.033

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
74.71

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1330
  -OEChem-02281814133D

 47 49  0     1  0  0  0  0  0999 V2000
    1.4069    2.0138    2.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -0.0967    3.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    1.4076    5.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    0.8088    2.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    2.3131    4.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    0.2026    4.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -4.6999   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -6.1029   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -4.1560   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -6.3736   -1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    0.4080    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    0.4897    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    3.5700    4.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -0.7416    5.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -2.7315   -1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    0.0803   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    0.2520    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    0.3081   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.4642   -1.4993 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7772   -7.6477   -2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -5.1827   -2.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -1.8829   -1.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    4.4419    3.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.8325    5.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -2.3852   -2.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    3.7041    5.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -0.2979    7.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811   -3.8561    1.1844 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -7.2393    0.9047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    2.7232    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -1.0375    3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    1.6411    6.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.5998    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    1.0024   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -0.6345   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -0.7264    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    1.0021    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0858   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    1.3560   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -0.3622   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -8.0863   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -7.5192   -3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -8.3940   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -5.0776   -3.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -2.2289   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    4.5495    5.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -0.9284    7.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 23  2  0  0  0  0
 13 26  1  0  0  0  0
 14 24  2  0  0  0  0
 14 27  1  0  0  0  0
 15 22  1  0  0  0  0
 15 25  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 11 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <External_ID>
AZ1330

> <First Sample Reg. Date>
6/24/04

> <SAU Gyr IC50 (µM)>
0.0257

> <SAU Gyr Ki (µM)>
0.0247

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>146.4

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1339
  -OEChem-02281814133D

 39 41  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -3.4533   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    1.9127    5.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    2.1262    5.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    0.8066    4.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809   -2.8171   -1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.1439    4.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.2241   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.1685    4.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737   -2.9353   -2.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.8716    4.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3808   -4.0410   -3.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570   -3.1143    0.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    0.3473    4.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.0893    2.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.2831    4.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875   -2.3087   -3.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5098   -3.8348   -2.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -1.7502   -1.7096 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    2.8601    5.9634 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    3.3692    6.1470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0122   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -2.1116    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -0.0029   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.1017    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5595   -4.1803   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    1.4036    3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -0.2040    4.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    1.1833    5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1457   -4.7754   -3.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8502   -3.0937   -4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -4.4152   -4.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.4566    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.5083    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  2  0  0  0  0
  5 18  1  0  0  0  0
  6 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 17 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <External_ID>
AZ1339

> <First Sample Reg. Date>
8/13/04

> <SAU Gyr IC50 (µM)>
6.06

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>156

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1333
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 16 24  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1333

> <First Sample Reg. Date>
7/7/04

> <SAU Gyr IC50 (µM)>
0.00143

> <SAU Gyr Ki (µM)>
<0.00159

> <Sau516 MIC (µg/ml)>
0.315

> <Sau516  MIC (µM)>
0.727

> <Mean Human Prot binding (% free)>
7.1

> <Mean LogD>

> <Determination of pKa HA1>
3.65

> <Determination of pKa HA2>
11.44

> <Determination of pKa B1>
1.678

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1341
  -OEChem-02281814133D

 39 41  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -2.7814   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -2.2633    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -3.3329   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.2271   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744   -3.3470   -2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9132    5.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.1265    5.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.8069    4.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.1439    4.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420   -3.9344   -3.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    0.1689    4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    0.8712    4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868   -2.8038   -0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.3473    4.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.0893    2.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -3.9919   -3.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2823    4.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183   -4.4354   -3.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.8611    5.9615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    3.3696    6.1431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0128   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.1125    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.0045   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -1.1024    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -2.7743   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903   -1.8494    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847   -3.7578   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.4029    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.2044    4.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    1.1831    5.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.4568    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.5080    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396   -4.8338   -4.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
 10 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <External_ID>
AZ1341

> <First Sample Reg. Date>
8/13/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00321

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
10.25

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1332
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -8.1519    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -6.9988    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -6.7325    1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -8.3880    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -8.5385    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -8.6074    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
  1 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <External_ID>
AZ1332

> <First Sample Reg. Date>
7/7/04

> <SAU Gyr IC50 (µM)>
0.0174

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.235

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1335
  -OEChem-02281814133D

 63 65  0     0  0  0  0  0  0999 V2000
   -0.1051   -3.1241    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   -3.9540    2.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    4.8372   -2.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -2.7017    2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.2694   -4.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -4.0133    3.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    6.0708   -2.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -1.8166    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    4.7060   -5.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    1.8510    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    0.2665   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    2.3289    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497    0.7667   -1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991    0.4191    0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -4.7204    4.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    2.6805   -8.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    8.6130    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    9.1270   -2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891    7.8817   -1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    3.9696   -7.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    8.1038   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    4.1437   -1.6772 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -3.2481    3.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    6.8531   -1.6272 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -0.5478    1.3796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429    6.4266   -3.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586   -2.2471    1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    5.9006   -5.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    3.6585   -6.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.8084   -3.6312 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -2.7314   -0.0813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -4.7308    1.9985 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.5183    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    1.9375    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.7793   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    0.8454   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.7845    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    3.3904    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    0.7308   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    0.1078   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.1898    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -5.7323    4.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -4.1836    5.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -4.8239    4.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    2.1164   -8.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    2.0555   -8.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    2.8872   -9.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    7.8970    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    8.7766    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    9.5601    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    8.7845   -3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    9.2864   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   10.0954   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    7.5167   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    7.1494   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449    8.8151   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    4.5289   -7.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    4.5924   -7.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -3.1074    4.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    6.4978   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.2834    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 32  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 26  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <External_ID>
AZ1335

> <First Sample Reg. Date>
7/26/04

> <SAU Gyr IC50 (µM)>
0.671

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
120.6

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1334
  -OEChem-02281814133D

 48 50  0     0  0  0  0  0  0999 V2000
   -0.1985    3.8289   -5.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    3.9216   -3.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    5.0820   -3.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    6.4339   -3.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    7.7861   -6.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    7.8773   -5.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    3.7534   -6.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7600   -3.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    7.4243   -2.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    6.5644   -4.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    4.7153   -1.5335 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    7.3725   -7.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    7.1528   -6.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    8.7751   -7.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    8.2917   -4.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    8.5097   -5.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  3  0  0  0  0
  2  6  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 28  1  0  0  0  0
  4  7  2  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  8 27  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <External_ID>
AZ1334

> <First Sample Reg. Date>
7/26/04

> <SAU Gyr IC50 (µM)>
0.671

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>140.2

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1342
  -OEChem-02281814133D

 47 50  0     0  0  0  0  0  0999 V2000
    2.9023    5.9831    2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -5.1392   -3.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    4.5948    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    3.7610    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    2.4951    1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -5.7344   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    3.8010    3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.3815    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    3.0543   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -7.1123   -2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    4.1172    4.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -9.3605   -2.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    7.1145    2.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -3.7585   -3.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    2.5255    2.9324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    4.0409    0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    0.2540    1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    3.3189   -1.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -7.5626   -1.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -7.9480   -3.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -4.5259   -1.4050 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -5.6689   -4.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2067   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    3.9736    5.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    3.4826    4.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    5.1594    4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -9.8864   -3.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -9.6112   -2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -9.6542   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    1.7350    3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    4.9865    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  3  0  0  0  0
  2  6  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  8 23  1  0  0  0  0
  8 29  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  2  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 28  1  0  0  0  0
  2 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <External_ID>
AZ1342

> <First Sample Reg. Date>
8/16/04

> <SAU Gyr IC50 (µM)>
1.8

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>154.4

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1338
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
   -0.6726   -4.5957    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    1.0014   -5.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.0658   -6.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.8833   -4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -4.3152    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.9850   -6.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -2.4996    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.1952   -2.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -5.1475    2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.3026    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -1.1497    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -0.3938   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.2626   -0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8162    1.0699   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3839    2.4555   -7.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    2.9634    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -3.5559    1.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    2.4753   -5.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.2630    0.5023 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7478    1.1246   -2.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    3.3462   -2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -4.8198    2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -6.4240    2.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.5464    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -2.6858    1.5326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.0102   -4.5656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    0.1686   -7.7541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -5.5508    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.5993    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    0.3776   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.5285   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.7623    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.4804    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -0.7253   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    2.2902   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    1.6635   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    3.3297   -8.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    2.7460   -7.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    1.6739   -8.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    3.2965    2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    3.3169    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    3.3621    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.1670   -4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.1882   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -7.0058    3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 16 24  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  6  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1338

> <First Sample Reg. Date>
8/13/04

> <SAU Gyr IC50 (µM)>
<0.103

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>147.7

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1337
  -OEChem-02281814133D

 57 59  0     0  0  0  0  0  0999 V2000
    6.3832   -0.3723    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.2162    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    3.9219   -3.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.0950    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    5.0821   -3.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -2.4289    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    3.0578   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081    3.8669   -5.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.6759    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    6.4333   -3.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.1534   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.6949    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7118   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.5366    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.1918    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.6733    2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    1.0546   -7.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    3.4942   -7.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846    2.6594   -7.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    2.4783   -6.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.7602   -3.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -2.3438    2.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1343   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582    2.6941   -5.6431 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2676    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    4.8203   -6.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.6920    3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    6.8202   -4.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057    7.3519   -2.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    4.7153   -1.5333 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.2386    0.7271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0628   -0.8018    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0032    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.2123   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.9573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9550    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.4625   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.4906   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    3.5943    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4207   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.3470    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847   -3.6780    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -4.5691    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -3.8085    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    0.3080   -6.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.8914   -6.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    0.8567   -8.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    4.5215   -7.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    3.3987   -6.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    3.3564   -8.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334    3.6709   -7.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    1.9473   -7.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198    2.5099   -9.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0886    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    1.9211   -4.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.2214    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    8.2850   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <External_ID>
AZ1337

> <First Sample Reg. Date>
7/26/04

> <SAU Gyr IC50 (µM)>
0.0224

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.9952

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1340
  -OEChem-02281814133D

 45 47  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -2.7814   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -2.2633    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -3.3329   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.2271   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744   -3.3470   -2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9132    5.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.1265    5.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.8069    4.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.1439    4.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420   -3.9344   -3.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    0.1689    4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    0.8712    4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -4.1988   -5.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -4.3926   -5.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868   -2.8038   -0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.3473    4.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.0893    2.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -4.4545   -3.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2823    4.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -3.8455   -3.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.8611    5.9615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    3.3696    6.1431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0128   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.1125    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.0045   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -1.1024    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -2.7743   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903   -1.8494    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847   -3.7578   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.4029    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.2044    4.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    1.1831    5.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -4.7094   -4.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -3.1343   -5.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -4.5879   -6.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -3.8796   -5.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -5.4568   -5.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.4568    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.5080    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
 10 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 24  2  0  0  0  0
 16 26  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  2  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1340

> <First Sample Reg. Date>
8/13/04

> <SAU Gyr IC50 (µM)>
1.22

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>153

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1346
  -OEChem-02281814133D

 44 47  0     0  0  0  0  0  0999 V2000
    2.9023    5.9831    2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -5.1392   -3.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    4.5948    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    3.7610    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    2.4951    1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -5.7344   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    3.8010    3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.3815    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    3.0543   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -7.1123   -2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    4.1172    4.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    7.1145    2.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -3.7585   -3.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    2.5255    2.9324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    4.0409    0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    0.2540    1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    3.3189   -1.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -7.5815   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -7.9612   -3.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -4.5259   -1.4050 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -5.6689   -4.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2067   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    3.9736    5.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    3.4826    4.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    5.1594    4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    1.7350    3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    4.9865    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -8.9130   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  3  0  0  0  0
  2  6  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
  2 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <External_ID>
AZ1346

> <First Sample Reg. Date>
8/20/04

> <SAU Gyr IC50 (µM)>
1.55

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>159.8

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1345
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -6.8193   -1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -6.4058   -2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -7.3688   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1345

> <First Sample Reg. Date>
8/18/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00265

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.747

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1344
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -7.7754   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -6.8052   -1.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -6.3874   -2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -7.9358   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -8.0894   -3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -8.3572   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 16 23  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <External_ID>
AZ1344

> <First Sample Reg. Date>
8/17/04

> <SAU Gyr IC50 (µM)>
0.0292

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>147

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1352
  -OEChem-02281814133D

 36 38  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -3.4533   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    1.9127    5.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    2.1262    5.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    0.8066    4.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809   -2.8171   -1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.1439    4.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.2241   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.1685    4.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737   -2.9353   -2.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.8716    4.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570   -3.1143    0.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    0.3473    4.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.0893    2.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.2831    4.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -2.3197   -4.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111   -3.8265   -2.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -1.7502   -1.7096 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    2.8601    5.9634 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    3.3692    6.1470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0122   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -2.1116    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -0.0029   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.1017    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5595   -4.1803   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    1.4036    3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -0.2040    4.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    1.1833    5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.4566    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.5083    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0639   -3.9145   -3.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <External_ID>
AZ1352

> <First Sample Reg. Date>
9/13/04

> <SAU Gyr IC50 (µM)>
0.0907

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>161.5

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1347
  -OEChem-02281814133D

 50 52  0     1  0  0  0  0  0999 V2000
   -0.6726   -4.5957    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    1.0014   -5.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.0658   -6.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.8833   -4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -4.3152    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.9850   -6.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -2.4996    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.1952   -2.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -5.1475    2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.3026    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -1.1497    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -0.3938   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.2626   -0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8162    1.0699   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3839    2.4555   -7.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    2.9634    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -8.5706    3.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -3.5559    1.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    2.4753   -5.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.2630    0.5023 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7478    1.1246   -2.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -6.4682    2.8057 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    3.3462   -2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -4.7642    2.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.5464    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742   -7.2808    3.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -2.6858    1.5326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.0102   -4.5656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    0.1686   -7.7541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -5.5508    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.5993    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    0.3776   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.5285   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.7623    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.4804    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -0.7253   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    2.2902   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    1.6635   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    3.3297   -8.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    2.7460   -7.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    1.6739   -8.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    3.2965    2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    3.3169    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    3.3621    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -9.2167    4.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -8.4863    4.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -8.9959    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.1670   -4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.1882   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -6.8219    2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  2  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 22 26  1  0  0  0  0
  1 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  6  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <External_ID>
AZ1347

> <First Sample Reg. Date>
8/23/04

> <SAU Gyr IC50 (µM)>
0.346

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
138.4

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1350
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    5.4671   -3.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    6.4442   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8732    7.8929   -2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    5.8477   -1.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    3.0523   -3.3881 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    5.6413   -4.5987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    8.4531   -2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    8.2944   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081    8.1377   -3.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    6.3255   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 16 24  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1350

> <First Sample Reg. Date>
8/27/04

> <SAU Gyr IC50 (µM)>
0.0933

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
79.92

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1343
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -0.6726   -4.5957    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    1.0014   -5.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.0658   -6.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.8833   -4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -4.3152    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.9850   -6.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -2.4996    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.1952   -2.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -5.1475    2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.3026    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -1.1497    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -0.3938   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.2626   -0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8162    1.0699   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3839    2.4555   -7.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -7.3586    3.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    2.9634    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -3.5559    1.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    2.4753   -5.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.2630    0.5023 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7478    1.1246   -2.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    3.3462   -2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -4.7997    2.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -6.4249    2.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.5464    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -2.6858    1.5326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.0102   -4.5656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    0.1686   -7.7541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -5.5508    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.5993    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    0.3776   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.5285   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.7623    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.4804    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -0.7253   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    2.2902   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    1.6635   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    3.3297   -8.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    2.7460   -7.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    1.6739   -8.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -8.3194    3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400   -7.4805    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528   -6.9748    4.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    3.2965    2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    3.3169    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    3.3621    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.1670   -4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.1882   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
  1 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  6  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <External_ID>
AZ1343

> <First Sample Reg. Date>
8/17/04

> <SAU Gyr IC50 (µM)>
0.657

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>143.1

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1349
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
    3.2665    1.3342    3.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    3.7591   -2.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613    4.5774   -2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    2.4810   -2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.5738    4.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692    3.7742   -2.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.4825    2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    1.2498   -2.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    0.4041    5.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -0.9427    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -0.1153    1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    0.8420   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -0.2861   -1.0664 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4094    0.0596   -1.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4649    4.0799   -3.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    1.2827    2.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    2.5020   -2.8511 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    0.1971    1.1595 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9077    0.8719   -1.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    0.6575   -3.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.3096    6.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.1180    6.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -1.1089   -1.4201 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -0.2414    3.7552 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    4.2770   -1.4824 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    6.2452   -1.9231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    1.9509    3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -1.9288    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -1.1123    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.8160    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -0.6873    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.8903   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.8685   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -0.9985   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    0.6148   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404    4.3679   -4.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1342    3.2177   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8813    4.9057   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0936    1.7014   -3.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    1.4481   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    1.0071    7.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  6  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1349

> <First Sample Reg. Date>
8/31/04

> <SAU Gyr IC50 (µM)>
0.108

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>151.9

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1356
  -OEChem-02281814133D

 46 49  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026   -4.7823   -4.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018   -4.8439   -3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064   -4.1372   -3.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056   -4.1987   -2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -2.7934   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7503   -5.1358   -4.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -3.8454   -2.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    0.9827    3.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978    1.7606    4.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -2.2220   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    1.2700    3.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    2.4998    4.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680   -5.8081   -6.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    0.7307    2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    3.4749    5.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -2.2989    0.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -2.9054   -0.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    2.1937    4.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -3.2009   -1.5452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    0.0891    2.6290 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068   -6.1134   -7.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.8762    0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985   -6.0797   -6.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -0.1045    2.3234 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853    1.7755    4.9474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9037   -1.0123   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -2.1120    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302   -5.0046   -5.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535   -5.1154   -3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -3.8676   -3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -3.9769   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -0.0030   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.1017    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872   -2.9374   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    2.9779    6.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    4.2500    5.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    4.0136    6.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    2.5894    4.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    0.0369    3.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9578   -6.5327   -6.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  2  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 27  2  0  0  0  0
 19 29  1  0  0  0  0
 20 26  1  0  0  0  0
 20 28  2  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
 26 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <External_ID>
AZ1356

> <First Sample Reg. Date>
10/1/04

> <SAU Gyr IC50 (µM)>
1.1

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>112.2

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1358
  -OEChem-02281814133D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.2451    0.1755    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -0.3865    3.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -1.5667    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -0.4197    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.1250   -3.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    1.2760   -4.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -1.5350    3.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    0.4802   -2.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    2.2995   -3.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -2.1767    4.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -0.3477   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    3.7093   -4.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -2.1417    2.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -1.8109    5.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594   -2.7425    6.6751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -3.6590    5.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    1.8042   -2.8194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -3.3030    4.6951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1199   -0.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.3500   -1.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -1.4092   -4.0839 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    1.3699   -6.0427 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    1.0767    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    0.0717    4.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -2.0770    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387    4.3513   -3.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    4.1044   -4.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    3.8395   -5.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    2.3340   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -3.8607    3.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    0.9708   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <External_ID>
AZ1358

> <First Sample Reg. Date>
10/4/04

> <SAU Gyr IC50 (µM)>
0.0895

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>189.3

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1359
  -OEChem-02281814133D

 32 34  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    1.9127    5.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    2.1262    5.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    0.8066    4.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.1439    4.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.2241   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.1685    4.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.8716    4.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330   -2.2912   -1.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   -2.9480   -1.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578   -3.2746   -0.3707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    0.3473    4.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834   -2.8212    0.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.0893    2.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.2831    4.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    2.8601    5.9634 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    3.3692    6.1470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0122   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -2.1116    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -0.0029   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.1017    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    1.4036    3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -0.2040    4.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    1.1833    5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.4566    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693   -2.9548    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.5083    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <External_ID>
AZ1359

> <First Sample Reg. Date>
10/4/04

> <SAU Gyr IC50 (µM)>
0.0962

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>189.8

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1348
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    5.4671   -3.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    6.4442   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8732    7.8929   -2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -8.1519    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    5.8477   -1.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -6.9988    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -6.7325    1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    3.0523   -3.3881 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    5.6413   -4.5987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    8.4531   -2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    8.2944   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081    8.1377   -3.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -8.3880    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -8.5385    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -8.6074    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    6.3255   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
  1 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <External_ID>
AZ1348

> <First Sample Reg. Date>
8/27/04

> <SAU Gyr IC50 (µM)>
0.23

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>154.4

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1361
  -OEChem-02281814133D

 39 41  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -2.7815   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -2.2621    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.2271   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -3.3461   -2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9132    5.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.1265    5.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.8069    4.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.1439    4.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956   -3.3309   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -3.9236   -3.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    0.1689    4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    0.8712    4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873   -2.8017   -0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.3473    4.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.0893    2.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178   -5.1011   -3.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2823    4.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -3.0130   -4.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.8611    5.9615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    3.3696    6.1431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6239   -3.9962   -2.0377 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0128   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.1125    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.0045   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -1.1024    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -2.7747   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -1.8459    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.4029    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.2044    4.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    1.1831    5.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.4568    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.5080    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348   -3.3928   -5.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 22  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <External_ID>
AZ1361

> <First Sample Reg. Date>
10/18/04

> <SAU Gyr IC50 (µM)>
0.0133

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
75.35

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1354
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
    3.8521    2.5738    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -1.1630   -3.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   -1.7569   -4.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -2.1555   -3.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    2.5907    3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1207   -3.0943   -4.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    1.4079    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -2.0617   -2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    3.1893    4.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    0.1560   -1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    0.4119   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -0.3441    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.9633   -0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9472   -0.6316    0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0758   -4.1900   -4.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    1.8957    0.9614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -3.3251   -3.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    0.6614    0.7010 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8572   -1.1828   -1.6245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   -2.7307   -3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    3.1624    5.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    3.8453    4.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    0.4845    0.6215 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    1.7272    3.1008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    0.4791   -4.1370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079   -0.9588   -5.3284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    3.0440    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    1.0783   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -0.0995   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.4516   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    1.2744   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    0.0218    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.2654    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -1.9026   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -1.4384    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8605   -4.6880   -5.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -4.9590   -3.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1184   -3.8302   -4.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -4.2209   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -0.6164   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236    4.2605    5.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  6  0  0  0
 14 35  1  6  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1354

> <First Sample Reg. Date>
9/17/04

> <SAU Gyr IC50 (µM)>
0.0351

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
37.98

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1351
  -OEChem-02281814133D

 54 57  0     1  0  0  0  0  0999 V2000
   -1.3376   -4.3167   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -5.4752   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -3.3235   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -5.6379   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -2.6956    2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214   -3.4874   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -4.6611    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2400   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623    5.4670   -3.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -3.8762    2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    6.4442   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -4.1391    3.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8731    7.8929   -2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -4.8501    1.6177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    5.8477   -1.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -3.3779    4.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -5.3462    4.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    3.0522   -3.3881 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    5.6413   -4.5986 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -4.1869   -3.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -6.2549   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -2.4274   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -6.5549   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -1.9455    2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    8.4530   -2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    8.2944   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    8.1377   -3.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    6.3255   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -5.5329    4.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 23  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  2  0  0  0  0
 14 29  1  0  0  0  0
 15 26  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 30  1  0  0  0  0
 22 30  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  1  0  0  0
 20 45  1  1  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1351

> <First Sample Reg. Date>
9/9/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0139

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
18

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1357
  -OEChem-02281814133D

 45 47  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828   -2.7933   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    0.9827    3.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978    1.7606    4.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -2.2220   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    1.2700    3.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    2.4998    4.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    0.7307    2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929   -2.9474   -3.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    3.4749    5.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783   -3.8353   -6.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -3.8710   -2.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430   -2.9135   -5.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -2.2987    0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -2.9049   -0.5045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    2.1937    4.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636   -3.2005   -1.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    0.0891    2.6290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.8762    0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -1.7591   -3.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0575   -3.6570   -4.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -0.1045    2.3234 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853    1.7755    4.9474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9037   -1.0123   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -2.1120    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -0.0030   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.1017    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -2.9401   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    2.9779    6.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    4.2500    5.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    4.0136    6.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8841   -4.6596   -6.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4080   -4.2496   -7.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8630   -3.2870   -7.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264   -4.6928   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -4.2812   -3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   -2.0915   -5.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7137   -2.5012   -5.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    2.5894    4.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    0.0369    3.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  2  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 17  1  0  0  0  0
 14 25  2  0  0  0  0
 14 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1357

> <First Sample Reg. Date>
10/1/04

> <SAU Gyr IC50 (µM)>
<0.121

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>119.3

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1353
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
   -4.2887    0.3589    2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    4.3943   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    5.5055   -2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    3.2609   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    0.2489    3.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    5.0173   -3.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    0.1780    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    1.8398   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583    0.2536    4.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169   -0.0891    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428    0.5943    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    0.1771   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    0.0236   -0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0319   -0.4719   -1.2666 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9945    5.7067   -4.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -2.5764   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994    0.3188    1.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    3.6517   -3.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    0.1005    0.9267 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.5882    1.3746   -1.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    1.1745   -1.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849    0.1483    5.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235    0.3913    4.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -1.8869   -1.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.0864    3.4267 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    4.4643    0.3135 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    7.1407   -1.6697 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    0.4717    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    0.3428    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.1505    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.3917    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    1.6822    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    1.2294   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -0.3367   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -0.5906   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384   -0.2785   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598    5.9608   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    5.0884   -5.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    6.6426   -4.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317   -3.6537   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -2.2756   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -2.3213   -3.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.0279   -3.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    2.0021   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623    0.3966    5.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 16 24  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  6  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1353

> <First Sample Reg. Date>
9/15/04

> <SAU Gyr IC50 (µM)>
6.37

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>147.7

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1355
  -OEChem-02281814133D

 47 50  0     1  0  0  0  0  0999 V2000
    4.4662   -5.3186   -2.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -6.2871   -2.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -3.9804   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -5.9461   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -3.6086   -1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -4.6000   -1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -6.9776   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -2.3265   -1.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -6.8090   -1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -8.1943   -1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -3.8786   -1.0618 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -5.6019   -3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -7.3211   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -3.2327   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -8.8980   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  2  0  0  0  0
 11 22  1  0  0  0  0
 11 28  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 23  1  0  0  0  0
 13 25  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  1  0  0  0
 18 41  1  1  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <External_ID>
AZ1355

> <First Sample Reg. Date>
9/21/04

> <SAU Gyr IC50 (µM)>
0.000795

> <SAU Gyr Ki (µM)>
<0.000682

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.122

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1360
  -OEChem-02281814133D

 44 46  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -2.7816   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3007   -2.2635    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.2271   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -3.3477   -2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9132    5.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.1265    5.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.8069    4.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.1439    4.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -3.3338   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -3.9268   -3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    0.1689    4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    0.8712    4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6135   -3.9444   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -2.8045   -0.1149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.3473    4.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.0893    2.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148   -3.9090   -1.9961 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -4.8682   -3.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2823    4.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -3.3121   -4.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.8611    5.9615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    3.3696    6.1431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0128   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.1125    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.0045   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -1.1024    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -2.7739   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -1.8477    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.4029    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.2044    4.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    1.1831    5.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913   -3.4768   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3280   -3.4058   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9516   -4.9786   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.4568    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.5080    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -4.2952   -2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -3.6957   -4.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 16 26  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  2  0  0  0  0
 19 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <External_ID>
AZ1360

> <First Sample Reg. Date>
10/18/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00353

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.77

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1368
  -OEChem-02281814133D

 42 44  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -3.4629   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -1.4694   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591   -4.1313   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   -2.1067   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9132    5.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.1265    5.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.2271   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.8069    4.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.1439    4.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767   -1.3571   -2.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    0.1689    4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    0.8712    4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861   -1.5259   -3.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -3.5463    0.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.3473    4.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.0893    2.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555   -0.1500   -2.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2823    4.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569   -2.1517   -2.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.8611    5.9615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    3.3696    6.1431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0128   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.1125    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.0045   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -1.1024    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361   -3.9905   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -0.4105   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867   -5.1900   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.4029    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.2044    4.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    1.1831    5.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4115   -2.2649   -4.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1995   -0.7128   -3.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -1.1218   -4.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.4568    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.5080    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  2  0  0  0  0
 16 25  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  2  0  0  0  0
 19 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <External_ID>
AZ1368

> <First Sample Reg. Date>
10/25/04

> <SAU Gyr IC50 (µM)>
0.387

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>158.3

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1369
  -OEChem-02281814133D

 39 41  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -3.4629   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -1.4694   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591   -4.1313   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   -2.1067   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9132    5.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.1265    5.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.2271   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.8069    4.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.1439    4.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767   -1.3571   -2.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    0.1689    4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    0.8712    4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -3.5463    0.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.3473    4.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.0893    2.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -0.1538   -2.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2823    4.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596   -2.1307   -2.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.8611    5.9615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    3.3696    6.1431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0128   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.1125    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.0045   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -1.1024    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361   -3.9905   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -0.4105   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867   -5.1900   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.4029    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.2044    4.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    1.1831    5.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.4568    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.5080    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565   -1.6338   -3.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <External_ID>
AZ1369

> <First Sample Reg. Date>
10/25/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0045

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
5.125

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1362
  -OEChem-02281814133D

 52 54  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -0.0645   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.7890   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -8.1519    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -6.9988    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -6.7325    1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.2773   -4.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820   -0.5662   -2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.2825   -3.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -8.3880    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -8.5385    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -8.6074    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.5850   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    2.1969   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  9 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 25  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 27  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
  1 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <External_ID>
AZ1362

> <First Sample Reg. Date>
10/22/04

> <SAU Gyr IC50 (µM)>
0.142

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
8.45

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1367
  -OEChem-02281814133D

 51 54  0     1  0  0  0  0  0999 V2000
   -4.1254   -5.7375    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -6.6470    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -4.3636    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -6.2100    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -3.8952    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -4.8286    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -7.1815    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -2.5681    1.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -6.9915    1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -8.3668    0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -3.9938    0.6065 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -6.0953    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -7.7105    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -3.6625    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -9.0299    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  2  0  0  0  0
 11 23  1  0  0  0  0
 11 29  1  0  0  0  0
 12 25  2  0  0  0  0
 12 27  1  0  0  0  0
 13 24  1  0  0  0  0
 13 26  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 28  1  0  0  0  0
 20 28  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  1  0  0  0
 18 42  1  1  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <External_ID>
AZ1367

> <First Sample Reg. Date>
10/25/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00068

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1303

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1364
  -OEChem-02281814133D

 51 53  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.1314   -3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.7643   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.6299   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.2114   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    0.8461   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.2761   -3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.3087   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    2.1955   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    0.5755   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
  1 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <External_ID>
AZ1364

> <First Sample Reg. Date>
10/22/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0025

> <Sau516 MIC (µg/ml)>
0.18

> <Sau516  MIC (µM)>
0.3908

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1370
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -8.1519    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -6.9988    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -6.7325    1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -8.3880    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -8.5385    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -8.6074    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <External_ID>
AZ1370

> <First Sample Reg. Date>
10/25/04

> <SAU Gyr IC50 (µM)>
0.173

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
38.75

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1371
  -OEChem-02281814133D

 47 49  0     1  0  0  0  0  0999 V2000
   -0.8404   -3.6244    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -4.7804    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -3.6889    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -6.0214   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -4.8488    1.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -2.5000    1.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -6.1619   -1.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -7.0587    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403   -3.7299    3.4304 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -3.6015   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -7.9021   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 26  1  0  0  0  0
 17 26  1  0  0  0  0
  1 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <External_ID>
AZ1371

> <First Sample Reg. Date>
10/25/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00122

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.322

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1372
  -OEChem-02281814133D

 50 52  0     1  0  0  0  0  0999 V2000
   -0.8404   -3.6244    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -4.7804    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -3.6889    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -6.0214   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -8.3310   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -4.8488    1.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -2.5000    1.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -6.1417   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -7.0507    0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403   -3.7299    3.4304 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -3.6015   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -9.0582    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -8.6483   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -8.2517   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 27  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  1  0  0  0
 15 39  1  1  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <External_ID>
AZ1372

> <First Sample Reg. Date>
10/25/04

> <SAU Gyr IC50 (µM)>
0.0308

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
8.39

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1365
  -OEChem-02281814133D

 49 51  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -0.0645   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.7890   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.2773   -4.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820   -0.5662   -2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.2825   -3.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.5850   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    2.1969   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  2  0  0  0  0
 11 24  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
 18 26  1  0  0  0  0
  1 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <External_ID>
AZ1365

> <First Sample Reg. Date>
10/22/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00213

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
1.089

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1373
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 16 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1373

> <First Sample Reg. Date>
10/25/04

> <SAU Gyr IC50 (µM)>
0.0528

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
160.5

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1374
  -OEChem-02281814133D

 43 46  0     0  0  0  0  0  0999 V2000
    2.2410   -0.2993   -3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    1.6916    8.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    1.3355    7.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    1.1331    5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    1.7444    4.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    2.6984    8.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    0.7760    3.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.3873    2.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091    2.9931    6.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.6603   -2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    1.6173    5.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    1.9863    6.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    3.3492    7.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    0.9031    2.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.1398   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -0.7703   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -1.6143   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.5038    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.2306    1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    4.4000    7.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -2.4892   -3.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.0052   -3.7429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.6746   -1.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816    0.8287   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.5320    1.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -1.1568    1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    2.1658    1.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977    5.0400    6.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    4.6217    9.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    1.1849    9.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    0.5487    7.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    1.0278    6.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651    2.1191    4.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0509    2.9677    9.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    0.3977    3.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    1.4886    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    3.5033    5.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -3.4430   -3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -2.7235   -3.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -2.0179   -4.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -2.2929   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    1.2663   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    5.3285    9.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  3  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 13 20  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 27  2  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <External_ID>
AZ1374

> <First Sample Reg. Date>
10/25/04

> <SAU Gyr IC50 (µM)>
0.133

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
10.35

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1366
  -OEChem-02281814133D

 57 60  0     1  0  0  0  0  0999 V2000
   -4.1254   -5.7375    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -6.6470    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -4.3636    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -6.2100    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -3.8952    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -4.8286    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -7.1815    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641  -10.4956    2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -9.3426    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -2.5681    1.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -7.0159    0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -8.3083    1.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -3.9938    0.6065 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -6.0953    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -7.7105    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -3.6625    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347  -10.1757    3.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739  -10.9012    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343  -11.3132    2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -9.6693    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -8.9381    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 32  1  0  0  0  0
  8 10  2  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 11 31  1  0  0  0  0
 12 27  2  0  0  0  0
 12 29  1  0  0  0  0
 13 26  1  0  0  0  0
 13 28  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 29  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  1  0  0  0
 18 44  1  1  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <External_ID>
AZ1366

> <First Sample Reg. Date>
10/25/04

> <SAU Gyr IC50 (µM)>
0.116

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
15.64

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1377
  -OEChem-02281814133D

 41 43  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   -1.4765   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9132    5.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.1265    5.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.2271   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -2.1601   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.8069    4.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.1439    4.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -4.0963   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -1.4718   -2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    0.1689    4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    0.8712    4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995   -1.7542   -3.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209   -3.5440    0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -3.4749   -1.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.3473    4.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.0893    2.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -0.2676   -2.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2823    4.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396   -2.3176   -2.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.8611    5.9615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    3.3696    6.1431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -5.7630   -0.2472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0128   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.1125    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.0045   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -1.1024    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -0.4189   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.4029    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.2044    4.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    1.1831    5.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3983   -2.5304   -4.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   -0.9469   -3.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1769   -1.3541   -4.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.4568    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.5080    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 19  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 28  1  0  0  0  0
 15 23  2  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  2  0  0  0  0
 18 25  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1377

> <First Sample Reg. Date>
10/27/04

> <SAU Gyr IC50 (µM)>
0.243

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>145.6

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1363
  -OEChem-02281814133D

 54 56  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.1314   -3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -8.1519    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.7643   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -6.9988    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -6.7325    1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.6299   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.2114   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    0.8461   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -8.3880    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -8.5385    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -8.6074    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.2761   -3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.3087   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    2.1955   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    0.5755   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
  1 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <External_ID>
AZ1363

> <First Sample Reg. Date>
10/22/04

> <SAU Gyr IC50 (µM)>
0.16

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
33.66

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1378
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
   -1.7212   -4.8162    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8964    1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -4.2520    2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -2.5698    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641   -5.4083    2.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -3.1679    2.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9983    0.6067 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -5.8950    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6172   -3.4004    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 16 24  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1378

> <First Sample Reg. Date>
10/28/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00194

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
1.154

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1376
  -OEChem-02281814133D

 51 54  0     1  0  0  0  0  0999 V2000
   -4.1254   -5.7375    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -6.6470    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -4.3636    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -6.2100    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -3.8952    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -4.8286    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -7.1815    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -2.5681    1.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -6.9915    1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -8.3668    0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -3.9938    0.6065 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -6.0953    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -7.7105    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -3.6625    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -9.0299    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  2  0  0  0  0
 11 23  1  0  0  0  0
 11 29  1  0  0  0  0
 12 25  2  0  0  0  0
 12 27  1  0  0  0  0
 13 24  1  0  0  0  0
 13 26  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 28  1  0  0  0  0
 20 28  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  1  0  0  0
 18 42  1  1  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <External_ID>
AZ1376

> <First Sample Reg. Date>
10/27/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00446

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
8.91

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1382
  -OEChem-02281814133D

 50 52  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -3.6244    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -4.7804    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    6.4440   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -3.6889    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -6.0214   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8721    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -8.3310   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -4.8488    1.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -2.5000    1.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -6.1417   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -7.0507    0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9467 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403   -3.7299    3.4304 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2677   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -3.6015   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    8.4544   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -9.0582    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -8.6483   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -8.2517   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 27  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  1  0  0  0
 15 39  1  1  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <External_ID>
AZ1382

> <First Sample Reg. Date>
11/1/04

> <SAU Gyr IC50 (µM)>
0.445

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>144.7

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1375
  -OEChem-02281814133D

 57 60  0     1  0  0  0  0  0999 V2000
   -4.1254   -5.7375    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -6.6470    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -4.3636    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -6.2100    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -3.8952    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -4.8286    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -7.1815    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641  -10.4956    2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -9.3426    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -2.5681    1.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -7.0159    0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -8.3083    1.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -3.9938    0.6065 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -6.0953    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -7.7105    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -3.6625    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347  -10.1757    3.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739  -10.9012    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343  -11.3132    2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -9.6693    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -8.9381    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 11 31  1  0  0  0  0
 12 27  2  0  0  0  0
 12 29  1  0  0  0  0
 13 26  1  0  0  0  0
 13 28  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  1  0  0  0
 18 44  1  1  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <External_ID>
AZ1375

> <First Sample Reg. Date>
10/26/04

> <SAU Gyr IC50 (µM)>
0.221

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>134.2

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1381
  -OEChem-02281814133D

 51 53  0     1  0  0  0  0  0999 V2000
   -0.8403   -3.6243    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -4.7804    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -3.6891    2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -6.0212   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -2.4994    3.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -4.8489    1.4973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.5001    1.8936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -6.1615   -1.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -7.0587    0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -3.7223    3.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -3.6013   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830   -2.6559    4.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -1.7469    3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -2.1598    4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -7.9020   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 27  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 28  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
  1 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  1  0  0  0
 15 39  1  1  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <External_ID>
AZ1381

> <First Sample Reg. Date>
11/1/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00111

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.364

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1379
  -OEChem-02281814133D

 58 61  0     1  0  0  0  0  0999 V2000
   -1.3376   -4.3167   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -5.4752   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -3.3235   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -5.6379   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -2.6956    2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214   -3.4874   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -4.6611    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -3.8762    2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -0.0645   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.7891   -3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -4.1391    3.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -4.8501    1.6177 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -3.3779    4.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -5.3462    4.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -4.1869   -3.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -6.2549   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -2.4274   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -6.5549   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -1.9455    2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -0.2772   -4.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.5661   -2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    1.2825   -3.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.5850   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    2.1969   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -5.5329    4.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 25  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 23  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 29  2  0  0  0  0
 16 31  1  0  0  0  0
 17 28  1  0  0  0  0
 17 30  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 32  1  0  0  0  0
 24 32  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  1  0  0  0
 22 50  1  1  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 26 56  1  0  0  0  0
 28 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <External_ID>
AZ1379

> <First Sample Reg. Date>
10/28/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00068

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2583

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1380
  -OEChem-02281814133D

 60 63  0     1  0  0  0  0  0999 V2000
   -1.3376   -4.3167   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -5.4752   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -3.3235   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -5.6379   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -2.6956    2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214   -3.4874   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -4.6611    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -3.8762    2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -4.1391    3.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    1.1315   -3.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.7644   -3.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -4.8501    1.6177 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -3.3779    4.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -5.3462    4.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -4.1869   -3.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -6.2549   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -2.4274   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -6.5549   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -1.9455    2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    0.6300   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    2.2115   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3834    0.8462   -4.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    1.2761   -3.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -0.3087   -3.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    2.1955   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    0.5755   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -5.5329    4.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 25  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 21  1  0  0  0  0
 13 26  1  0  0  0  0
 14 29  2  0  0  0  0
 14 31  1  0  0  0  0
 15 28  1  0  0  0  0
 15 30  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 32  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  1  0  0  0
 20 47  1  1  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 58  1  0  0  0  0
 28 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <External_ID>
AZ1380

> <First Sample Reg. Date>
10/28/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.000808

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2572

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1385
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8162    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8964    1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -4.2520    2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -2.5698    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641   -5.4083    2.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -3.1679    2.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9983    0.6067 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -5.8950    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6172   -3.4004    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 16 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1385

> <First Sample Reg. Date>
11/8/04

> <SAU Gyr IC50 (µM)>
0.0348

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
20.06

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1386
  -OEChem-02281814133D

 46 49  0     0  0  0  0  0  0999 V2000
   -3.7874   -1.9435   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890   -2.5913    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200   -2.7379   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -3.3856    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    0.2658    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -0.7898    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.8703    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0872   -3.4589    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8621   -6.4977   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8895   -6.9563    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3710   -5.3263    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9951   -6.0511    1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    0.5527   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    0.1917   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.3906    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -1.0295    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126    0.9374   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2990   -4.4539   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953    2.1420   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8866   -6.0149    2.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    4.2928   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    1.0918   -0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0674   -5.0644    1.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -0.6084    0.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210   -4.2519    0.8302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3840   -3.9275   -1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    2.2642   -2.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    3.0513   -1.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3412   -7.2663   -1.5077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.8195   -8.3666    0.5717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -1.3876   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -2.5442    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661   -2.7871   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -3.9437    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.4727    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   -1.6267    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    0.4671   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -2.2746    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4353   -6.5413    3.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1081   -4.9824    3.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8629   -6.4860    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    4.9487   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    4.7660   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    4.0979   -2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9201   -4.2652    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2775   -4.7538    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  2  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 21 28  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <External_ID>
AZ1386

> <First Sample Reg. Date>
11/8/04

> <SAU Gyr IC50 (µM)>
0.297

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>144.4

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1384
  -OEChem-02281814133D

 51 53  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -3.6243    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -4.7804    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    6.4440   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -3.6891    2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -6.0212   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8721    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -2.4994    3.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -4.8489    1.4973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.5001    1.8936 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -6.1615   -1.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -7.0587    0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -3.7223    3.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9467 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2677   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -3.6013   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    8.4544   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830   -2.6559    4.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -1.7469    3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -2.1598    4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -7.9020   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 27  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 28  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  1  0  0  0
 15 39  1  1  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <External_ID>
AZ1384

> <First Sample Reg. Date>
11/8/04

> <SAU Gyr IC50 (µM)>
0.0275

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>119

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1383
  -OEChem-02281814133D

 51 53  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8162    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8964    1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -4.2520    2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7076   -2.0402    3.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0297   -3.3748    2.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -2.5698    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -5.4184    2.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -3.1496    2.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9983    0.6067 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -5.8950    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307   -1.4218    3.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8208   -1.4999    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7140   -2.1827    3.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6117   -3.9884    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167   -3.9130    3.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <External_ID>
AZ1383

> <First Sample Reg. Date>
11/1/04

> <SAU Gyr IC50 (µM)>
0.185

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
37.48

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1388
  -OEChem-02281814133D

 56 60  0     0  0  0  0  0  0999 V2000
    2.9023    5.9831    2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -7.3560   -4.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -7.9347   -3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -5.9660   -4.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    4.5948    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -7.1429   -2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -5.1428   -3.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    3.7610    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -5.7475   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    2.4951    1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    3.8010    3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.3815    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    3.0543   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -7.7730   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    4.1172    4.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681  -10.9683   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -9.6854   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    7.1145    2.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -3.7560   -3.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    2.5255    2.9324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    4.0409    0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    0.2540    1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    3.3189   -1.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -7.2938   -0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -8.9667   -1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569   -4.5227   -1.4084 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -7.9874   -5.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -9.0190   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814   -5.5252   -5.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2067   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    3.9736    5.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    3.4826    4.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    5.1594    4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963  -10.7573   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715  -11.5969   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492  -11.5512   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -9.9034    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -9.0581   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    1.7350    3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    4.9865    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  3  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 27  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 21  1  0  0  0  0
 11 26  1  0  0  0  0
 12 25  2  0  0  0  0
 12 28  1  0  0  0  0
 12 34  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  2  0  0  0  0
 14 27  1  0  0  0  0
 14 29  1  0  0  0  0
 14 31  2  0  0  0  0
 15 32  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 22 23  1  0  0  0  0
 23 33  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <External_ID>
AZ1388

> <First Sample Reg. Date>
11/8/04

> <SAU Gyr IC50 (µM)>
1.26

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>133.7

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1389
  -OEChem-02281814133D

 43 46  0     0  0  0  0  0  0999 V2000
   -3.7874   -1.9435   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890   -2.5913    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200   -2.7379   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -3.3856    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    0.2658    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -0.7898    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.8703    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0872   -3.4589    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8621   -6.4977   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8895   -6.9563    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3710   -5.3263    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9951   -6.0511    1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    0.5527   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    0.1917   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.3906    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -1.0295    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126    0.9374   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2990   -4.4539   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953    2.1420   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8866   -6.0149    2.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    1.0918   -0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0674   -5.0644    1.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -0.6084    0.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210   -4.2519    0.8302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3840   -3.9275   -1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    2.2815   -2.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    3.0594   -1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3412   -7.2663   -1.5077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.8195   -8.3666    0.5717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -1.3876   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -2.5442    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661   -2.7871   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -3.9437    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.4727    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   -1.6267    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    0.4671   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -2.2746    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4353   -6.5413    3.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1081   -4.9824    3.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8629   -6.4860    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9201   -4.2652    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2775   -4.7538    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    3.8833   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 41  1  0  0  0  0
 24 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <External_ID>
AZ1389

> <First Sample Reg. Date>
11/8/04

> <SAU Gyr IC50 (µM)>
0.0342

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
74.55

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1391
  -OEChem-02281814133D

 50 54  0     0  0  0  0  0  0999 V2000
    2.9023    5.9831    2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -7.3560   -4.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -7.9347   -3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -5.9660   -4.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    4.5948    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -7.1429   -2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -5.1428   -3.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    3.7610    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -5.7475   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    2.4951    1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    3.8010    3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.3815    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    3.0543   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -7.7730   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    4.1172    4.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    7.1145    2.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -3.7560   -3.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    2.5255    2.9324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    4.0409    0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    0.2540    1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    3.3189   -1.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -7.2853   -0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -8.9974   -0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569   -4.5227   -1.4084 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -7.9874   -5.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -9.0190   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814   -5.5252   -5.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2067   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    3.9736    5.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    3.4826    4.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    5.1594    4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    1.7350    3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    4.9865    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -9.4316   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 23  2  0  0  0  0
 12 26  1  0  0  0  0
 12 32  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  2  0  0  0  0
 14 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 29  2  0  0  0  0
 15 30  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <External_ID>
AZ1391

> <First Sample Reg. Date>
11/8/04

> <SAU Gyr IC50 (µM)>
0.157

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>142.1

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1393
  -OEChem-02281814133D

 39 41  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217   -1.8172   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    0.9827    3.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978    1.7606    4.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -2.2220   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    1.2700    3.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    2.4998    4.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    0.7307    2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054   -3.8333   -3.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    3.4749    5.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -2.7073   -2.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.2820    0.3756 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -3.5516   -0.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    2.1937    4.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558   -2.6721   -1.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    0.0891    2.6290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.8762    0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -4.6527   -3.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629   -3.8220   -4.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -0.1045    2.3234 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853    1.7755    4.9474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9037   -1.0123   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -2.1120    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -0.0030   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.1017    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -1.0348   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    2.9779    6.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    4.2500    5.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    4.0136    6.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595   -2.8210   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -1.7489   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    2.5894    4.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    0.0369    3.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747   -4.5477   -5.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  2  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  2  0  0  0  0
 14 16  1  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <External_ID>
AZ1393

> <First Sample Reg. Date>
11/12/04

> <SAU Gyr IC50 (µM)>
0.0943

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>125.9

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1392
  -OEChem-02281814133D

 42 44  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -2.3715   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    1.9127    5.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    2.1262    5.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.2241   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072   -3.0544   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    0.8066    4.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.1439    4.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241   -3.4716   -2.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.1685    4.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.8716    4.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289   -3.0267   -6.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -3.4938   -4.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956   -3.3110   -0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    0.3473    4.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.0893    2.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119   -4.0786   -2.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.2831    4.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -2.7808    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.1294   -3.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    2.8601    5.9634 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    3.3692    6.1470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0122   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -2.1116    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -0.0029   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.1017    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259   -2.0359   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    1.4036    3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -0.2040    4.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    1.1833    5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -3.4941   -6.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -1.9389   -6.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -3.2717   -6.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878   -3.0226   -4.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231   -4.5809   -4.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.4566    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.5083    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  2  0  0  0  0
 14 25  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  2  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 24  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <External_ID>
AZ1392

> <First Sample Reg. Date>
11/8/04

> <SAU Gyr IC50 (µM)>
15.3

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>156.8

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1398
  -OEChem-02281814133D

 43 45  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -2.7815   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -2.2633    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.2271   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751   -3.3472   -2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9132    5.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.1265    5.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.8069    4.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.1439    4.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950   -3.3331   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -3.9295   -3.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    0.1689    4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    0.8712    4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5169   -3.8306   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868   -2.8039   -0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.3473    4.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.0893    2.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -4.8691   -3.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2823    4.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -3.3224   -4.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984   -3.8804   -1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.8611    5.9615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    3.3696    6.1431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0128   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.1125    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.0045   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -1.1024    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077   -2.7749   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905   -1.8480    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.4029    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.2044    4.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    1.1831    5.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3137   -4.2963   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936   -4.3558   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7729   -2.7863   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.4568    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.5080    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238   -3.7086   -4.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  2  0  0  0  0
 15 26  1  0  0  0  0
 16 23  2  0  0  0  0
 16 25  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  2  0  0  0  0
 19 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <External_ID>
AZ1398

> <First Sample Reg. Date>
11/15/04

> <SAU Gyr IC50 (µM)>
0.048

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
9.518

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1397
  -OEChem-02281814133D

 45 48  0     0  0  0  0  0  0999 V2000
    3.2758   -3.8085   -2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.6024    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    4.7262    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    3.9752    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -5.1445   -2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    5.7768    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -5.3682   -2.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    2.2519    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.3771    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942    3.0752   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247   -5.7601   -2.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    7.1941    2.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -5.9566   -3.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -4.0810   -2.6620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    5.3114    0.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    3.4423   -1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -5.1848   -2.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -7.0809   -3.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    4.7697    3.9887 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -6.3607   -3.3070 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -3.1815   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    1.9257    2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954    0.3377    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8011    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -0.2173   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    0.9566   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -2.3568   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -1.1475   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -0.5371   -3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.4095   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    1.2067   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    7.8005    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    7.6309    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    7.3223    3.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    5.8685    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -7.5064   -3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  2  0  0  0  0
 12 25  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
  1 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 21 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <External_ID>
AZ1397

> <First Sample Reg. Date>
11/15/04

> <SAU Gyr IC50 (µM)>
0.0133

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
151.6

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1396
  -OEChem-02281814133D

 50 53  0     0  0  0  0  0  0999 V2000
    2.9024    5.9832    2.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -3.8084   -2.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    4.5948    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    3.7610    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    2.4950    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -5.1443   -2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    3.8009    3.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -5.3683   -2.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    1.3815    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    3.0543   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251   -5.7597   -2.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    4.1171    4.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -5.5475   -3.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    7.1146    2.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -5.9565   -3.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -4.0811   -2.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    2.5254    2.9327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    4.0410    0.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    0.2539    1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    3.3190   -1.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -5.1841   -2.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714   -7.0804   -3.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -6.1674   -3.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -3.1813   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8011    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -0.2173   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    0.9566   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -2.3568   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -1.1475   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -0.5371   -3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.4095   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    1.2066   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    3.9737    5.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    3.4823    4.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    5.1592    4.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -6.2817   -3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -4.7195   -3.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -5.1641   -2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    1.7349    3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    4.9866    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -7.5057   -3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  3  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  2  0  0  0  0
  8 25  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
  9 31  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
 11 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 31  1  0  0  0  0
  2 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <External_ID>
AZ1396

> <First Sample Reg. Date>
11/15/04

> <SAU Gyr IC50 (µM)>
0.898

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>150.4

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1395
  -OEChem-02281814133D

 52 54  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622   -5.0048    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -6.9604    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -6.8197    0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -4.6993    1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048   -5.3798    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5995   -4.1059    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -5.7729    2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -4.9668    2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -3.3130    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -7.7997    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 27  1  0  0  0  0
  1 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <External_ID>
AZ1395

> <First Sample Reg. Date>
11/15/04

> <SAU Gyr IC50 (µM)>
0.0346

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
72.25

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1394
  -OEChem-02281814133D

 55 57  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -8.2298    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622   -5.0048    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -6.9443    1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -6.8027    0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -4.6993    1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -8.5236    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -8.6672    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -8.5808    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048   -5.3798    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5995   -4.1059    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -5.7729    2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -4.9668    2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -3.3130    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 27  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 28  1  0  0  0  0
  1 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <External_ID>
AZ1394

> <First Sample Reg. Date>
11/15/04

> <SAU Gyr IC50 (µM)>
0.243

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
70.03

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1387
  -OEChem-02281814133D

 63 66  0     0  0  0  0  0  0999 V2000
    3.6407   -2.1841   -9.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -4.2824   -9.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -2.4112  -10.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -4.5095  -10.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -2.1530   -6.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -3.3846   -6.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -3.1197   -8.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -2.8856   -7.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -1.9448   -5.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -3.5738  -11.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -4.8895  -16.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -4.8250  -17.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -4.8588  -15.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -4.7570  -16.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -2.4858   -4.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189   -1.1767   -4.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -4.9014  -13.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -2.1971    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -4.3524   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -2.7743    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -4.8784    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968   -4.6739  -17.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    0.5793   -4.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -2.3848   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -2.7869   -2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -3.2030   -5.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723   -4.7785  -15.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -2.9135   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -3.8004  -12.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -2.2818   -3.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183   -1.3480   -3.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -5.8582  -13.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -4.1701    2.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -0.2413   -5.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -4.9862  -16.1464 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -4.8321  -18.9692 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.2734   -9.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -5.0218   -8.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576   -1.6762  -11.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -5.4199  -11.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -1.7432   -7.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -3.9646   -7.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.1317    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -2.2886    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -4.5383    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -4.8982   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -2.2818    2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -2.6187    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -4.7947    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -5.9365    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   -3.6251  -17.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423   -5.1545  -17.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107   -5.1834  -18.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    1.2798   -5.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1277   -0.0525   -4.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841    1.1382   -4.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -1.2963   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -2.7775   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -3.8770   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -2.4105   -3.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -4.7418  -15.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -3.0700  -13.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -1.7415   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 22  1  0  0  0  0
 14 27  1  0  0  0  0
 15 26  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  2  0  0  0  0
 16 34  1  0  0  0  0
 17 29  1  0  0  0  0
 17 32  2  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 33  1  0  0  0  0
 21 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 27 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <External_ID>
AZ1387

> <First Sample Reg. Date>
11/8/04

> <SAU Gyr IC50 (µM)>
1.9

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>120.2

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1390
  -OEChem-02281814133D

 60 63  0     0  0  0  0  0  0999 V2000
    3.6407   -2.1841   -9.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -4.2824   -9.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -2.4112  -10.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -4.5095  -10.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -2.1530   -6.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -3.3846   -6.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -3.1197   -8.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -2.8856   -7.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -1.9448   -5.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -3.5738  -11.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -4.8895  -16.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -4.8250  -17.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -4.8588  -15.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -4.7570  -16.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -2.4858   -4.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189   -1.1767   -4.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -4.9014  -13.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -2.1971    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -4.3524   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -2.7743    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -4.8784    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968   -4.6739  -17.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -2.3848   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -2.7869   -2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -3.2030   -5.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723   -4.7785  -15.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -2.9135   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -3.8004  -12.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -2.2818   -3.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319   -1.3321   -3.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -5.8582  -13.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -4.1701    2.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -0.2398   -5.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -4.9862  -16.1464 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -4.8321  -18.9692 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.2734   -9.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -5.0218   -8.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576   -1.6762  -11.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -5.4199  -11.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -1.7432   -7.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -3.9646   -7.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.1317    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -2.2886    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -4.5383    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -4.8982   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -2.2818    2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -2.6187    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -4.7947    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -5.9365    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   -3.6251  -17.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423   -5.1545  -17.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107   -5.1834  -18.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -1.2963   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -2.7775   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -3.8770   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -2.4105   -3.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -4.7418  -15.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -3.0700  -13.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -1.7415   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937    0.2826   -4.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 25  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  2  0  0  0  0
 16 33  1  0  0  0  0
 17 28  1  0  0  0  0
 17 31  2  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 32  1  0  0  0  0
 21 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 29  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <External_ID>
AZ1390

> <First Sample Reg. Date>
11/8/04

> <SAU Gyr IC50 (µM)>
0.0318

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>123.5

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1400
  -OEChem-02281814133D

 51 53  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -2.7816   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3007   -2.2635    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.2271   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -3.3477   -2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9132    5.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.1265    5.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.8069    4.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.1439    4.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -3.3338   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -3.9268   -3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    0.1689    4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    0.8712    4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760   -6.5776   -3.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6131   -3.9460   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5917   -4.5908   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -2.8045   -0.1149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.3473    4.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.0893    2.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148   -3.9090   -1.9961 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -4.8682   -3.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2823    4.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -3.3121   -4.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849   -5.9279   -2.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.8611    5.9615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    3.3696    6.1431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0128   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.1125    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.0045   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -1.1024    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -2.7739   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -1.8477    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.4029    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.2044    4.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    1.1831    5.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7337   -7.5999   -3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0814   -6.5881   -3.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906   -6.0307   -4.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5490   -4.5096   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171   -2.9183   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5909   -4.6228   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6408   -4.0455   -3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.4568    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.5080    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1543   -4.2941   -2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -3.6957   -4.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 22  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  2  0  0  0  0
 16 28  1  0  0  0  0
 17 24  1  0  0  0  0
 17 27  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <External_ID>
AZ1400

> <First Sample Reg. Date>
11/15/04

> <SAU Gyr IC50 (µM)>
0.0155

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.158

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1399
  -OEChem-02281814133D

 54 56  0     0  0  0  0  0  0999 V2000
    3.0856   -0.4228    1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -2.2636    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.1526    1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -1.6883    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448   -1.4394   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -3.6015   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.2271   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -2.0418   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.4802    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    0.2041    4.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    1.3729    4.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.4893    3.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    2.3368    4.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -3.4245   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   -1.2087   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -0.3825    2.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557    3.7341    3.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3250    0.8543   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7291   -5.5227   -4.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2994   -5.4608   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814   -5.8033   -2.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -4.2227   -0.8729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    1.7884    3.1328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    0.0961    2.6242 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952   -4.0459   -2.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -1.5073   -2.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -1.4287    2.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199   -0.0520   -1.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -5.2239   -4.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -1.2746    5.4574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886    1.5471    6.2633 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    0.0827    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -3.2051    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    1.0955    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.1889    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -0.3558   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -4.2719    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    4.4252    4.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    4.0549    2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834    3.8784    4.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3554    1.7323   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976    1.1548   -2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2951    0.3523   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6701   -5.0630   -5.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351   -6.6062   -5.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -5.1199   -4.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202   -5.8145   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029   -5.9078   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6683   -6.8881   -3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629   -5.4293   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    2.2684    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    0.9845    3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947   -3.4400   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 23  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  2  0  0  0  0
 16 29  1  0  0  0  0
 17 25  1  0  0  0  0
 17 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 30  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <External_ID>
AZ1399

> <First Sample Reg. Date>
11/15/04

> <SAU Gyr IC50 (µM)>
>50

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>134.1

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1405
  -OEChem-02281814133D

 40 42  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -2.3653   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080   -3.0492   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    1.9127    5.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    2.1262    5.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.2241   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    0.8066    4.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -3.2769   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.1439    4.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.1685    4.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -3.9181    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.8716    4.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -5.0532   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    0.3473    4.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.0893    2.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.2831    4.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -4.0661    1.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -2.7770    0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686   -4.3863   -0.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    2.8601    5.9634 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    3.3692    6.1470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0122   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -2.1116    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -0.0029   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.1017    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -2.0215   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805   -3.3390   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    1.4036    3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -0.2040    4.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    1.1833    5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7539   -5.3633   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8591   -5.9253    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201   -4.3639    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.4566    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.5083    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 24  1  0  0  0  0
 18 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <External_ID>
AZ1405

> <First Sample Reg. Date>
11/23/04

> <SAU Gyr IC50 (µM)>
0.266

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>162.8

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1404
  -OEChem-02281814133D

 43 46  0     0  0  0  0  0  0999 V2000
    2.2410   -0.2993   -3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    1.1331    5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    1.7444    4.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    1.3352    7.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    0.7760    3.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.3873    2.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709    1.6910    8.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090    2.9931    6.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.6603   -2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    1.6173    5.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    1.9863    6.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525    3.3489    7.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    0.9031    2.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.1398   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335    2.6978    8.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -0.7703   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -1.6143   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.5038    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.2306    1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571    4.3985    7.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -2.4892   -3.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.0052   -3.7429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.6746   -1.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816    0.8287   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.5320    1.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -1.1568    1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    2.1658    1.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    5.1537    8.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    4.4762    6.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    3.0302   10.1303 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    1.0278    6.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651    2.1191    4.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    0.5490    7.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    0.3977    3.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    1.4886    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    1.1846    9.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    3.5039    5.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -3.4430   -3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -2.7235   -3.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -2.0179   -4.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -2.2929   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    1.2663   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915    5.1819    6.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  3  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 27  2  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <External_ID>
AZ1404

> <First Sample Reg. Date>
11/23/04

> <SAU Gyr IC50 (µM)>
1.22

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>158.3

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1403
  -OEChem-02281814133D

 49 51  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.8444   -3.2065    2.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -5.4299    2.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -2.2473    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7607   -3.3854    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  2  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  0  0  0  0
 17 27  1  0  0  0  0
  1 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <External_ID>
AZ1403

> <First Sample Reg. Date>
11/23/04

> <SAU Gyr IC50 (µM)>
0.0192

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
36.21

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1406
  -OEChem-02281814133D

 40 42  0     0  0  0  0  0  0999 V2000
    2.5708   -0.7667    2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485   -1.8325    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -1.1807    3.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044   -2.2465    1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -1.0927    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -1.9206    2.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523   -3.5467    6.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555   -3.7399    6.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399   -2.6424    5.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7578   -2.9476    5.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -0.4686    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -0.4013   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -0.6542    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.0616    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    0.2127   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -2.1048    4.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516    0.0928    1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1376   -2.7449    4.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7059   -2.2848    4.6012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    0.0160   -1.2048 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504   -2.3331    3.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    0.5857   -1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377   -1.4772    5.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    0.3936    2.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126   -0.1488    0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7651   -4.3027    7.2889 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1501   -4.7633    7.2112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -0.1909    3.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -2.0941   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -0.9207    4.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -2.8229    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -0.6757    2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -0.5080   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3887   -3.4634    3.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2895   -1.7294    4.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8807   -2.8661    5.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7791   -1.6314    3.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    0.1884   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175   -2.8734    2.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -0.0550    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 27  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  2  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <External_ID>
AZ1406

> <First Sample Reg. Date>
11/29/04

> <SAU Gyr IC50 (µM)>
0.0116

> <SAU Gyr Ki (µM)>
0.0109

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>157.6

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1401
  -OEChem-02281814133D

 55 57  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -8.2298    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622   -5.0048    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -6.9443    1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -6.8027    0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -4.6993    1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -8.5236    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -8.6672    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -8.5808    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048   -5.3798    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5995   -4.1059    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -5.7729    2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -4.9668    2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -3.3130    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 27  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 28  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <External_ID>
AZ1401

> <First Sample Reg. Date>
11/23/04

> <SAU Gyr IC50 (µM)>
0.0288

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.07

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1412
  -OEChem-02281814133D

 38 40  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   -1.4765   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9132    5.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.1265    5.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.2271   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -2.1601   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.8069    4.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.1439    4.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -4.0963   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -1.4718   -2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    0.1689    4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    0.8712    4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209   -3.5440    0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -3.4749   -1.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.3473    4.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.0893    2.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -0.2724   -2.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2823    4.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7432   -2.2970   -2.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.8611    5.9615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    3.3696    6.1431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -5.7630   -0.2472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0128   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.1125    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.0045   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -1.1024    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -0.4189   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.4029    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.2044    4.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    1.1831    5.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.4568    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.5080    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3637   -1.8410   -3.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 22  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <External_ID>
AZ1412

> <First Sample Reg. Date>
12/9/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00504

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>150.4

> <Mean Human Prot binding (% free)>

> <Mean LogD>
1.1

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1407
  -OEChem-02281814133D

 55 58  0     0  0  0  0  0  0999 V2000
    4.8931   -3.1031    4.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -0.7989    3.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672   -3.0639    5.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -0.7596    4.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -2.8378    3.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -1.2283    1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -1.9706    3.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592   -2.0115    2.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -2.8554    2.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -1.8921    5.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884   -0.4652    8.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6790   -1.1133    8.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0691   -1.0744    6.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   -2.0987    7.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -2.0343    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -3.7246    2.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -0.7769    6.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -3.0056   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -0.8118    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -3.2284   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -1.1514    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0522   -3.0783    7.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -5.7824    3.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -1.2184    1.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9660   -2.0657    6.6904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -2.0466    0.6428 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964   -1.8537    5.9843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -3.4818    2.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379    0.3301    5.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -1.9830   -1.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -4.8458    3.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7276    0.8284    8.9604 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5999   -0.7376    9.9473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -4.0240    4.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    0.0919    3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -3.9531    5.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845    0.1582    4.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -3.4690    4.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -0.5619    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -3.9631   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -2.6032   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -0.1993   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -0.2300    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -3.8497   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -3.7450   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.6559    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.2347   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7949   -4.0109    8.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2949   -3.3408    6.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9859   -2.6896    8.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -6.6271    4.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -6.1318    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -5.2878    4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101   -2.6781    5.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2433   -2.7231    6.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 22  1  0  0  0  0
 14 25  1  0  0  0  0
 15 24  2  0  0  0  0
 15 26  1  0  0  0  0
 16 28  2  0  0  0  0
 16 31  1  0  0  0  0
 17 27  1  0  0  0  0
 17 29  2  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 30  1  0  0  0  0
 21 30  1  0  0  0  0
 23 31  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <External_ID>
AZ1407

> <First Sample Reg. Date>
11/29/04

> <SAU Gyr IC50 (µM)>
8.77

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>130.8

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1411
  -OEChem-02281814133D

 43 46  0     0  0  0  0  0  0999 V2000
    2.6507   -5.1392   -3.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.6024    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    4.7262    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    3.9751    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -5.7344   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.7768    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.2520    1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    1.3771    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    3.0751   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -7.1123   -2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    7.1940    2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -3.7585   -3.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    5.3113    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    3.4422   -1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -7.5815   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -7.9612   -3.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -4.5259   -1.4050 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    4.7698    3.9885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -5.6689   -4.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.9258    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.3378    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2068   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    7.8006    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    7.6307    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    7.3222    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    5.8683    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -8.9130   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  9 21  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
  1 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <External_ID>
AZ1411

> <First Sample Reg. Date>
12/9/04

> <SAU Gyr IC50 (µM)>
0.027

> <SAU Gyr Ki (µM)>
0.0133

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
40.73

> <Mean Human Prot binding (% free)>
9.5

> <Mean LogD>
-0.245

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1409
  -OEChem-02281814133D

 52 55  0     0  0  0  0  0  0999 V2000
    4.6300   -1.0088    4.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904   -2.8941    3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027   -0.9705    5.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -2.8557    4.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.5997    3.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -2.4629    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -1.9706    3.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592   -2.0115    2.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -1.6512    2.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8193   -1.8939    5.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5069   -2.0859    6.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221   -1.9177    7.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1879   -2.4135    6.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603   -2.1478    8.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -2.1186    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -1.2184    3.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1225   -2.6919    5.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -3.4068    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197   -1.4080   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -3.1119    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -1.2200   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2275   -2.1153   10.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -2.5273    0.8534 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9886   -2.4485    8.2326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -2.1732    0.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919   -1.8551    5.9914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -0.7201    2.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2272   -3.6162    5.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -2.4806   -1.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   -1.4232    4.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2722   -1.9107    5.1409 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7509   -1.5080    8.1951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.2827    4.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835   -3.6506    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -0.2179    6.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483   -3.5814    4.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.2381    4.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -2.7985    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -3.8279    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -4.1462   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -1.9558   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -0.4271   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -4.0455    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -2.4719    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -0.5690   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -0.7515   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963   -1.1090   10.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5181   -2.8227   10.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2264   -2.3969   10.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1118   -2.6642    8.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0372   -1.1215    6.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -1.1356    5.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 15 23  2  0  0  0  0
 15 25  1  0  0  0  0
 16 27  2  0  0  0  0
 16 30  1  0  0  0  0
 17 26  1  0  0  0  0
 17 28  2  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 29  1  0  0  0  0
 21 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <External_ID>
AZ1409

> <First Sample Reg. Date>
11/29/04

> <SAU Gyr IC50 (µM)>
0.0149

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
8.415

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1413
  -OEChem-02281814133D

 37 39  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -2.3653   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080   -3.0492   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    1.9127    5.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    2.1262    5.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.2241   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    0.8066    4.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -3.2769   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.1439    4.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.1685    4.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -3.9181    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.8716    4.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    0.3473    4.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.0893    2.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.2831    4.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -4.0757    1.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -2.7770    0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9769   -4.3915   -0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    2.8601    5.9634 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    3.3692    6.1470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0122   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -2.1116    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -0.0029   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.1017    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -2.0215   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805   -3.3390   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    1.4036    3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -0.2040    4.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    1.1833    5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.4566    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.5083    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568   -4.8361   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <External_ID>
AZ1413

> <First Sample Reg. Date>
12/9/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00493

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
5.274

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.96

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1402
  -OEChem-02281814133D

 52 54  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622   -5.0048    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -6.9604    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -6.8197    0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -4.6993    1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048   -5.3798    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5995   -4.1059    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -5.7729    2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -4.9668    2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -3.3130    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -7.7997    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 27  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <External_ID>
AZ1402

> <First Sample Reg. Date>
11/23/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00163

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.095

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1415
  -OEChem-02281814133D

 54 57  0     1  0  0  0  0  0999 V2000
   -1.3376   -4.3167   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -5.4752   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -3.3235   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -5.6379   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -2.6956    2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214   -3.4874   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -4.6611    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -3.8762    2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    6.4440   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -4.1391    3.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8721    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -4.8501    1.6177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -3.3779    4.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -5.3462    4.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9467 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -4.1869   -3.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -6.2549   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -2.4274   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -6.5549   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -1.9455    2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2677   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    8.4544   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -5.5329    4.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  2  0  0  0  0
 14 29  1  0  0  0  0
 15 26  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 30  1  0  0  0  0
 22 30  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  1  0  0  0
 20 45  1  1  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1415

> <First Sample Reg. Date>
12/13/04

> <SAU Gyr IC50 (µM)>
0.0187

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.516

> <Mean Human Prot binding (% free)>
3.7

> <Mean LogD>
1.02

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1408
  -OEChem-02281814133D

 56 58  0     0  0  0  0  0  0999 V2000
    3.0856   -0.4228    1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -2.2636    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.1526    1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -1.6883    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448   -1.4394   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -3.6015   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.2271   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -2.0418   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.4802    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    0.2041    4.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    1.3729    4.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.4893    3.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    2.3368    4.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -3.4245   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   -1.2087   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -0.3825    2.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6481   -5.4526   -5.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557    3.7341    3.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4746   -4.7866   -6.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3250    0.8543   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2994   -5.4608   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814   -5.8033   -2.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -4.2227   -0.8729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    1.7884    3.1328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    0.0961    2.6242 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952   -4.0459   -2.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -1.5073   -2.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -1.4287    2.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359   -6.1007   -4.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199   -0.0520   -1.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -5.2239   -4.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -1.2746    5.4574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886    1.5471    6.2633 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    0.0827    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -3.2051    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    1.0955    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.1889    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -0.3558   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -4.2719    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    4.4252    4.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    4.0549    2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834    3.8784    4.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9914   -5.4741   -7.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4465   -4.4666   -6.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8391   -3.9039   -6.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3554    1.7323   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976    1.1548   -2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2951    0.3523   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202   -5.8145   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029   -5.9078   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6683   -6.8881   -3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629   -5.4293   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    2.2684    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    0.9845    3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947   -3.4400   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 24  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  2  0  0  0  0
 16 31  1  0  0  0  0
 17 26  1  0  0  0  0
 17 29  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  2  0  0  0  0
 18 32  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 32  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <External_ID>
AZ1408

> <First Sample Reg. Date>
11/29/04

> <SAU Gyr IC50 (µM)>
2.2

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>126.6

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1418
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -0.5872   -3.3656    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -2.8315    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -4.5338    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   -4.0237    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -4.4169    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -4.8862    1.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -3.7673   -0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772   -5.6132    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -3.1403    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -2.1743   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -5.2394    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310   -5.8882    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
 18 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  1  0  0  0
 16 39  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <External_ID>
AZ1418

> <First Sample Reg. Date>
1/3/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00234

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
9.361

> <Mean Human Prot binding (% free)>
22.3

> <Mean LogD>
1.31

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1410
  -OEChem-02281814133D

 48 50  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -2.7816   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3007   -2.2635    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.2271   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -3.3477   -2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.9132    5.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.1265    5.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.8069    4.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.1439    4.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -3.3338   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -3.9268   -3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    0.1689    4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    0.8712    4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6131   -3.9460   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5917   -4.5908   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -2.8045   -0.1149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.3473    4.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.0893    2.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148   -3.9090   -1.9961 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -4.8682   -3.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2823    4.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -3.3121   -4.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849   -5.9279   -2.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.8611    5.9615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    3.3696    6.1431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0128   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.1125    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.0045   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -1.1024    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -2.7739   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -1.8477    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.4029    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.2044    4.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    1.1831    5.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5490   -4.5096   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171   -2.9183   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5909   -4.6228   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6408   -4.0455   -3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.4568    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.5080    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1543   -4.2941   -2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -3.6957   -4.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8340   -6.3016   -3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 21  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  2  0  0  0  0
 16 27  1  0  0  0  0
 17 23  1  0  0  0  0
 17 26  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <External_ID>
AZ1410

> <First Sample Reg. Date>
11/29/04

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00294

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
35.61

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1414
  -OEChem-02281814133D

 60 63  0     1  0  0  0  0  0999 V2000
   -1.3376   -4.3167   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -5.4752   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -3.3235   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -5.6379   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -2.6956    2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214   -3.4874   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -4.6611    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -3.8762    2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    6.4440   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -4.1391    3.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8721    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -7.0961    5.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -5.7301    5.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -4.8501    1.6177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -3.3623    4.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -5.3559    3.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9467 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -4.1869   -3.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -6.2549   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -2.4274   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -6.5549   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -1.9455    2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2677   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    8.4544   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642   -7.0837    4.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905   -7.8447    4.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -7.4191    6.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -5.7494    5.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832   -4.9833    5.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 21  1  0  0  0  0
 13 26  1  0  0  0  0
 14 29  2  0  0  0  0
 14 31  1  0  0  0  0
 15 28  1  0  0  0  0
 15 30  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 32  1  0  0  0  0
 22 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 31  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  1  0  0  0
 20 47  1  1  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 26 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <External_ID>
AZ1414

> <First Sample Reg. Date>
12/13/04

> <SAU Gyr IC50 (µM)>
0.379

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
33.97

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1417
  -OEChem-02281814133D

 54 56  0     1  0  0  0  0  0999 V2000
   -0.5872   -3.3656    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -2.8315    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -4.5338    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   -4.0237    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    6.4440   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -4.4169    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8721    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090   -7.4483    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9024   -6.1178    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -4.8862    1.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428   -3.7509   -0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -5.6206    0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9467 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -3.1403    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -2.1743   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2677   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -5.2394    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    8.4544   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243   -8.1789    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -7.3338    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1662   -7.8424    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910   -5.3918    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136   -6.2342   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
 10 25  2  0  0  0  0
 10 27  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <External_ID>
AZ1417

> <First Sample Reg. Date>
1/3/05

> <SAU Gyr IC50 (µM)>
0.131

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.01

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1421
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -2.3932   -4.8529    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -3.6267    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -3.6751    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -4.8198    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -6.0288   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -2.4971    1.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -6.1118   -1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -7.1026    0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086   -5.7670    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -3.5807   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -3.6478    2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -7.9240   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
 18 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  1  0  0  0
 16 39  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <External_ID>
AZ1421

> <First Sample Reg. Date>
1/10/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.000901

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
1.17

> <Mean Human Prot binding (% free)>
0.7

> <Mean LogD>
0.19

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1419
  -OEChem-02281814133D

 52 54  0     1  0  0  0  0  0999 V2000
   -0.6079    4.4451   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.1554    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -1.3406    2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    4.8088   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -2.4122    2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    6.0326   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1930   -3.0522    4.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -2.7135    2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -2.8653    3.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    3.1660   -2.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.8777    2.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -2.3612    2.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    6.2917   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    6.9837   -2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    3.5033   -0.2576 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    0.0448   -0.0429 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2672   -0.4078    2.2368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    5.0792   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -2.5877    4.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -4.1300    4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902   -2.9763    3.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -2.3489    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -2.2626    3.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -3.7987    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -2.6147    3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -3.9517    3.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -2.4157    4.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -0.4215    2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -0.6997    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -3.6613    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    7.8310   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 23  1  0  0  0  0
 18 23  1  0  0  0  0
  1 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <External_ID>
AZ1419

> <First Sample Reg. Date>
1/10/05

> <SAU Gyr IC50 (µM)>
0.961

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>17.38

> <Mean Human Prot binding (% free)>
37.4

> <Mean LogD>
-0.65

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1420
  -OEChem-02281814133D

 54 56  0     1  0  0  0  0  0999 V2000
   -2.4520   -4.8193    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -2.7710    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -4.4604    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -3.9531    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712   -4.2833   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417   -2.3526   -2.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   -3.5241   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -3.3208    1.7883 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227   -5.3119    0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563   -3.3135   -0.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -5.7494    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -2.0814   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -5.1017    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137   -1.4184   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349   -2.2610   -3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0697   -2.4978   -3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195   -4.4552   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -3.6137   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 25  2  0  0  0  0
 10 27  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <External_ID>
AZ1420

> <First Sample Reg. Date>
1/10/05

> <SAU Gyr IC50 (µM)>
0.159

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>17.57

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1416
  -OEChem-02281814133D

 56 59  0     1  0  0  0  0  0999 V2000
   -3.3722   -6.7263   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231   -7.7651   -3.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -8.4058   -3.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650   -6.4203   -3.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -5.9825    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495   -7.4329   -3.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -5.5715   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -5.3129   -4.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -5.9780    1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -2.2785   -1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -4.6401   -3.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -5.6513   -3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    0.1806   -1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -1.1927   -1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -4.6001   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    1.1084   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039   -0.2037   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -3.6221   -1.7245 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9435   -4.1210   -3.1329 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3213   -7.5157   -3.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -6.4917   -1.5766 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218   -6.2299   -3.8677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -5.0885   -1.7264 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.7504   -1.1616   -1.8243 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -5.1399   -3.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -4.6419   -5.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -5.2682    2.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -2.2244   -1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    1.1024   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -6.8591    1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -4.9454    0.4605 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -8.5321   -3.6889 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1335  -10.0716   -3.3438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -7.4609   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -5.0971   -4.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -3.7925   -4.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -5.9083   -3.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -6.5778   -2.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    0.1576   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    0.5337   -2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -0.9043   -2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -2.1907   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -5.4569   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -4.1059   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    2.1342   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.8133    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -0.5130    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892   -0.1423   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -3.4426   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -3.3025   -3.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7624   -7.6780   -4.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663   -6.5965   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6560   -8.3400   -2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881   -5.3385   -3.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458   -5.7727   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895   -6.8630    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 31  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
  9 30  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 29  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
  1 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 25 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <External_ID>
AZ1416

> <First Sample Reg. Date>
12/13/04

> <SAU Gyr IC50 (µM)>
0.335

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
101.5

> <Mean Human Prot binding (% free)>
50.3

> <Mean LogD>
-0.91

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1422
  -OEChem-02281814133D

 44 46  0     0  0  0  0  0  0999 V2000
    0.4283    1.5393   -2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    1.0415   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.3974    2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -1.7869    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -1.5479    3.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    0.2183   -2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -0.4197    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -0.1695    3.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    1.1248   -2.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    2.7799   -6.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    3.1400   -7.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    0.1389   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    1.9449   -6.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    2.5140   -8.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    0.6568    4.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    1.2946   -4.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    2.5239   -9.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -0.3946    7.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    0.6052    6.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -2.3741    2.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -0.2872   -0.8718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390    1.7900   -7.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    1.6047   -4.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    1.8922    4.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    0.5154   -4.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202   -0.0976    5.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    3.2946   -5.7632 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697    4.1584   -8.9442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0831    2.2486   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    1.3592   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    1.4765    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -2.4790    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -2.0487    4.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.1424   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    3.3407   -9.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    1.5774   -9.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    2.6538  -10.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -1.0979    8.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -0.9576    7.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    0.1176    8.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    1.3056    6.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.1663    7.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    1.2272   -6.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    2.2727   -4.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  2  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 21  2  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  2  0  0  0  0
 15 26  1  0  0  0  0
 16 23  1  0  0  0  0
 16 25  2  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <External_ID>
AZ1422

> <First Sample Reg. Date>
1/14/05

> <SAU Gyr IC50 (µM)>
>3.48

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>18.62

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1425
  -OEChem-02281814133D

 46 48  0     0  0  0  0  0  0999 V2000
    0.4275    1.5372   -2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    1.0403   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    0.3976    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -1.7868    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.2159   -2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -0.4197    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -0.1691    3.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.1221   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    2.7741   -6.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966    3.1334   -7.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    0.1379   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.9396   -6.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    2.5074   -8.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -1.5473    3.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    0.6950    4.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.2902   -4.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    2.5167   -9.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -3.5398    4.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    2.8666    5.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -0.2887   -0.8716 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -2.3737    2.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    1.7843   -7.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    1.6011   -4.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958   -2.1324    4.6478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    0.3605    5.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684    0.5111   -4.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    1.9246    4.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    3.2890   -5.7649 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    4.1509   -8.9466 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    2.2463   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    1.3585   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    1.4767    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -2.4791    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -0.1453   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    3.3337   -9.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    1.5702   -9.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    2.6459  -10.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -4.0564    3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -3.9091    5.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -3.7708    5.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.8022    4.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    2.4558    5.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    3.0557    5.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    1.2216   -6.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    2.2689   -4.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -1.5060    5.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4 21  1  0  0  0  0
  5  8  2  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 29  1  0  0  0  0
 11 20  2  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 21  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  2  0  0  0  0
 15 27  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  2  0  0  0  0
 18 24  1  0  0  0  0
 19 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <External_ID>
AZ1425

> <First Sample Reg. Date>
1/17/05

> <SAU Gyr IC50 (µM)>
3.9

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>18.42

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1427
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -0.5872   -3.3656    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -2.8315    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -4.5338    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   -4.0237    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    6.4440   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -4.4169    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8721    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -4.8862    1.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -3.7673   -0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772   -5.6132    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9467 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -3.1403    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -2.1743   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2677   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -5.2394    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    8.4544   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310   -5.8882    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
 18 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  1  0  0  0
 16 39  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <External_ID>
AZ1427

> <First Sample Reg. Date>
1/17/05

> <SAU Gyr IC50 (µM)>
<0.113

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>20.36

> <Mean Human Prot binding (% free)>
74.1

> <Mean LogD>
0.2

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1429
  -OEChem-02281814133D

 38 40  0     0  0  0  0  0  0999 V2000
    0.4283    1.5393   -2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    1.0415   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.3974    2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -1.7869    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -1.5479    3.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    0.2183   -2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -0.4197    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -0.1695    3.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    1.1248   -2.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    2.7799   -6.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    3.1400   -7.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    0.1389   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    1.9449   -6.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    2.5140   -8.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    0.6568    4.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    1.2946   -4.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    2.5239   -9.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -2.3741    2.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -0.2872   -0.8718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390    1.7900   -7.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    1.6047   -4.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    1.8894    4.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    0.5154   -4.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -0.0759    5.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    3.2946   -5.7632 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697    4.1584   -8.9442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0831    2.2486   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    1.3592   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    1.4765    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -2.4790    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -2.0487    4.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.1424   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    3.3407   -9.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    1.5774   -9.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    2.6538  -10.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    1.2272   -6.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    2.2727   -4.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.4733    6.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  2  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <External_ID>
AZ1429

> <First Sample Reg. Date>
1/24/05

> <SAU Gyr IC50 (µM)>
0.0569

> <SAU Gyr Ki (µM)>
0.0111

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>200

> <Mean Human Prot binding (% free)>
1.8

> <Mean LogD>
-0.1

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1426
  -OEChem-02281814133D

 43 45  0     0  0  0  0  0  0999 V2000
    0.4275    1.5372   -2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    1.0403   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    0.3976    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -1.7868    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.2159   -2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -0.4197    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -0.1691    3.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.1221   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    2.7741   -6.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966    3.1334   -7.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    0.1379   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.9396   -6.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    2.5074   -8.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -1.5473    3.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    0.6950    4.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.2902   -4.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    2.5167   -9.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -3.5398    4.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -0.2887   -0.8716 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -2.3737    2.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    1.7843   -7.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    1.6011   -4.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958   -2.1324    4.6478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.3805    5.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684    0.5111   -4.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    1.9242    4.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    3.2890   -5.7649 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    4.1509   -8.9466 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    2.2463   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    1.3585   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    1.4767    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -2.4791    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -0.1453   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    3.3337   -9.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    1.5702   -9.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    2.6459  -10.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -4.0564    3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -3.9091    5.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -3.7708    5.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    1.2216   -6.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    2.2689   -4.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -1.5060    5.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.5138    4.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 19  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  2  0  0  0  0
 15 26  1  0  0  0  0
 16 22  1  0  0  0  0
 16 25  2  0  0  0  0
 18 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <External_ID>
AZ1426

> <First Sample Reg. Date>
1/17/05

> <SAU Gyr IC50 (µM)>
0.0113

> <SAU Gyr Ki (µM)>
0.0121

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
19.04

> <Mean Human Prot binding (% free)>
0.6

> <Mean LogD>
1.28

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1423
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -0.6079    4.4451   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -1.8134    2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -1.6762    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    4.8088   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -1.9022    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    6.0326   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4849   -1.8917    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -2.7804    3.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    3.1660   -2.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -2.1703    0.7848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    6.2917   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    6.9837   -2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -2.3550    2.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    3.5033   -0.2576 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.6310    3.9459 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.2997    4.3724 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    5.0792   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9375   -2.8908    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   -1.5808    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -1.1848    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -3.8589    3.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -2.2537    4.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -2.5481    4.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -0.4272    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -0.7082    2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -2.3737   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    7.8310   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 25  1  0  0  0  0
  1 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <External_ID>
AZ1423

> <First Sample Reg. Date>
1/16/05

> <SAU Gyr IC50 (µM)>
0.0537

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>17.88

> <Mean Human Prot binding (% free)>
5.2

> <Mean LogD>
0.06

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1424
  -OEChem-02281814133D

 49 51  0     1  0  0  0  0  0999 V2000
   -0.6079    4.4451   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -1.8134    2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -1.6762    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    4.8088   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -1.9022    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    6.0326   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4849   -1.8917    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -2.7797    3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    3.1660   -2.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -2.1703    0.7848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -2.3612    2.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    6.2917   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    6.9837   -2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    3.5033   -0.2576 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.6310    3.9459 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.2997    4.3724 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    5.0792   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9375   -2.8908    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   -1.5808    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -1.1848    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -2.5038    4.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -3.8633    3.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -2.2945    4.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -0.4215    2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -0.6997    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -2.3737   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -2.6387    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    7.8310   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 22  1  0  0  0  0
  1 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <External_ID>
AZ1424

> <First Sample Reg. Date>
1/16/05

> <SAU Gyr IC50 (µM)>
0.618

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>17.92

> <Mean Human Prot binding (% free)>
44.8

> <Mean LogD>
-0.38

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1431
  -OEChem-02281814133D

 50 52  0     1  0  0  0  0  0999 V2000
   -2.3497   -2.7711    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -4.4607    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -3.9533    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -4.8198    1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724   -4.2512   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -3.3210    1.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -6.0398    1.8592 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8892   -6.0435    2.8178 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6993   -5.3821   -0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -7.0807    1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9612   -3.1258   -0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -2.0806   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -5.0941    2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149   -3.3157   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 30  1  0  0  0  0
  6  8  2  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 25  2  0  0  0  0
 10 28  1  0  0  0  0
 11 22  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 29  1  0  0  0  0
 18 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  CHG  2  23   1  24  -1
M  END
> <External_ID>
AZ1431

> <First Sample Reg. Date>
1/31/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0104

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>16.94

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
-0.6

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1434
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
    0.8337   -3.0949   -2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -2.7329   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -4.2016   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.3584    3.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    5.2263    3.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -3.8560   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    4.2314    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    5.6031    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505   -4.3001   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    3.4369    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7925    6.4860    3.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -4.6027   -1.9299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    4.9921    1.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -3.7544    0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    4.0124   -0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -5.4165   -0.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    3.6169    3.9550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    5.7095    5.5048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.8254   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -2.1685    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -4.8142   -3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -0.1304   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -0.6079    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -2.1740   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.8711   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.4805   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.0857   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    1.6072   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    2.0307    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    7.5308    2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977    6.1840    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    6.4678    4.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123    5.0872    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.6774    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -5.7251   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 26  1  0  0  0  0
  6  9  2  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  1  0  0  0
 16 38  1  1  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <External_ID>
AZ1434

> <First Sample Reg. Date>
1/31/05

> <SAU Gyr IC50 (µM)>
0.00311

> <SAU Gyr Ki (µM)>
0.00485

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.27

> <Mean Human Prot binding (% free)>
10.5

> <Mean LogD>
1.34

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1428
  -OEChem-02281814133D

 51 54  0     1  0  0  0  0  0999 V2000
   -4.7055   -5.0986    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -6.1052    2.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -3.8075    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -5.8503    2.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -3.5229    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -4.5512    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    2.7559    3.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    3.8621    4.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    3.2510    2.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    4.9995    3.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -2.3970    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -6.9201    2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    2.5128    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -0.4578   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -1.3104    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.0404    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987    0.9343   -0.5363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4937    0.7938   -0.8547 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7416    6.4246    3.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    2.0536   -1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -2.2952    1.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    4.6159    2.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -1.3386    0.3751 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2271    1.7315    0.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -6.7744    2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    2.6129   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -8.1455    1.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    2.0846   -0.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -3.9358    1.0701 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.1197    3.8461 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    3.7918    5.9601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -5.3146    2.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -7.1011    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401   -3.0294    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -0.3832   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -0.9688   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -2.3265    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -0.9148    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    0.4942    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706   -0.1772   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    1.4757   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    0.3064   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    6.7370    3.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    7.0814    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    6.6386    4.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    3.0580   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    1.3654   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    1.7088   -2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    5.2438    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    1.6483    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -8.8748    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  2  0  0  0  0
 11 23  1  0  0  0  0
 11 29  1  0  0  0  0
 12 25  2  0  0  0  0
 12 27  1  0  0  0  0
 13 24  1  0  0  0  0
 13 26  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 28  1  0  0  0  0
 20 28  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  6  0  0  0
 18 42  1  6  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <External_ID>
AZ1428

> <First Sample Reg. Date>
1/20/05

> <SAU Gyr IC50 (µM)>
0.62

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>16.55

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
1.68

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1433
  -OEChem-02281814133D

 49 51  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.8444   -3.2065    2.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -5.4299    2.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -2.2473    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7607   -3.3854    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  2  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  0  0  0  0
 17 27  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <External_ID>
AZ1433

> <First Sample Reg. Date>
1/31/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00124

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.099

> <Mean Human Prot binding (% free)>
7.1

> <Mean LogD>
0.76

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1430
  -OEChem-02281814133D

 56 58  0     1  0  0  0  0  0999 V2000
   -2.3497   -2.7711    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -4.4607    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -3.9533    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -4.8198    1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724   -4.2512   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039   -1.9043   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2118   -3.2702   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -3.3210    1.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -6.0398    1.8592 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8892   -6.0435    2.8178 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6828   -5.3930   -0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -7.0807    1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489   -3.1081   -0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -2.0806   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -5.0941    2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9616   -1.3531   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429   -1.3203   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7619   -1.9969   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566   -3.8162   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8731   -3.8520   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 32  1  0  0  0  0
  6  8  2  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 27  2  0  0  0  0
 10 30  1  0  0  0  0
 11 24  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  CHG  2  25   1  26  -1
M  END
> <External_ID>
AZ1430

> <First Sample Reg. Date>
1/31/05

> <SAU Gyr IC50 (µM)>
1.31

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.99

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1435
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
    1.9593   -4.5875   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -3.6107   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -3.8675   -2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3281   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -4.9770   -2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -2.7416   -2.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -3.8831   -1.0629 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -5.6481   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266   -2.9064   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1435

> <First Sample Reg. Date>
2/3/05

> <SAU Gyr IC50 (µM)>
0.00295

> <SAU Gyr Ki (µM)>
0.00196

> <Sau516 MIC (µg/ml)>
1.41

> <Sau516  MIC (µM)>
3.357

> <Mean Human Prot binding (% free)>
2.3

> <Mean LogD>
-0.01

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1432
  -OEChem-02281814133D

 50 52  0     1  0  0  0  0  0999 V2000
    0.8337   -3.0949   -2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -2.7329   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -4.2016   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.3584    3.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    5.2263    3.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -3.8560   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    4.2314    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    5.6031    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505   -4.3001   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    3.4369    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7925    6.4860    3.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622   -7.1874   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660   -5.9592   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -4.6027   -1.9299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    4.9921    1.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765   -3.7386    0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    4.0124   -0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568   -5.4222   -0.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    3.6169    3.9550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    5.7095    5.5048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.8254   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -2.1685    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -4.8142   -3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -0.1304   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -0.6079    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -2.1740   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.8711   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.4805   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.0857   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    1.6072   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    2.0307    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    7.5308    2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977    6.1840    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    6.4678    4.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843   -7.9540   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -6.9309   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988   -7.6070   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482   -5.1964   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -6.2173    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123    5.0872    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.6774    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 28  1  0  0  0  0
  6  9  2  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 24  2  0  0  0  0
 10 26  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  1  0  0  0
 16 40  1  1  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <External_ID>
AZ1432

> <First Sample Reg. Date>
1/31/05

> <SAU Gyr IC50 (µM)>
<0.1

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
9.023

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1440
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -2.3932   -4.8529    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -3.6267    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -3.6751    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -4.8198    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    6.4440   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -6.0288   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8721    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -2.4971    1.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -6.1118   -1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -7.1026    0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9467 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086   -5.7670    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -3.5807   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2677   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -3.6478    2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    8.4544   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -7.9240   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
 18 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  1  0  0  0
 16 39  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <External_ID>
AZ1440

> <First Sample Reg. Date>
2/14/05

> <SAU Gyr IC50 (µM)>
0.0179

> <SAU Gyr Ki (µM)>
0.0148

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
20.36

> <Mean Human Prot binding (% free)>
9.1

> <Mean LogD>
-0.7

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1443
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    5.8629   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    6.3174   -2.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    5.2231   -3.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8781    6.6880   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    5.0987   -4.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    4.1268   -2.7607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    7.9253   -2.9987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    7.0746   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    6.1156    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    7.5504   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    4.8960   -4.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    4.2831   -5.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    6.0155   -5.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    3.1839   -3.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 17 25  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <External_ID>
AZ1443

> <First Sample Reg. Date>
2/15/05

> <SAU Gyr IC50 (µM)>
0.0316

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.38

> <Mean Human Prot binding (% free)>
10.9

> <Mean LogD>
-0.59

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1436
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.5892   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -3.6124   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -5.9909   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -4.6345   -1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -3.8175   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -6.6316   -2.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -6.6472   -1.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -4.4236   -1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.8835   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -5.0986   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705   -3.6779   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047   -5.2977   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -4.4702   -3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -2.8660   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -7.6132   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 26  1  0  0  0  0
 16 25  1  0  0  0  0
 17 25  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <External_ID>
AZ1436

> <First Sample Reg. Date>
2/4/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00209

> <Sau516 MIC (µg/ml)>
2.83

> <Sau516  MIC (µM)>
6.078

> <Mean Human Prot binding (% free)>
1.3

> <Mean LogD>
0.18

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1441
  -OEChem-02281814133D

 56 58  0     1  0  0  0  0  0999 V2000
   -2.3497   -2.7714    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -4.4611    2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -3.9541    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -4.8205    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -4.2576   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8118   -1.9223   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2148   -3.2856   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -3.3210    1.7876 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0750   -6.0289    1.8509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -5.4015   -0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -3.1177   -0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -2.0812   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -5.0957    2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9707   -1.3696   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1533   -1.3375   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7699   -2.0193   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -3.8330   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8736   -3.8682   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -6.6481    2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -6.2994    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 30  1  0  0  0  0
  6  8  2  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 26  2  0  0  0  0
 10 28  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 28  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <External_ID>
AZ1441

> <First Sample Reg. Date>
2/15/05

> <SAU Gyr IC50 (µM)>
<0.105

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
17.01

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1442
  -OEChem-02281814133D

 56 58  0     1  0  0  0  0  0999 V2000
   -2.3497   -2.7710    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -4.4633    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -3.9546    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -4.8224    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -4.2558   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366   -6.9850    2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -9.0824    3.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -3.3223    1.7860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0668   -6.0216    1.8448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -5.3880   -0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -6.9621    3.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9655   -3.1325   -0.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -8.0060    2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -2.0792   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -5.0991    2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -9.8332    3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -8.6966    4.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -9.5361    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -6.2201    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201   -3.3247   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 32  1  0  0  0  0
  6  8  2  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 26  2  0  0  0  0
 10 29  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 24  1  0  0  0  0
 12 28  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 31  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <External_ID>
AZ1442

> <First Sample Reg. Date>
2/15/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00254

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.99

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1437
  -OEChem-02281814133D

 59 62  0     1  0  0  0  0  0999 V2000
   -0.1427   -5.2065   -6.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -6.9622   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207   -7.9817    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -5.8953    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -4.6545   -7.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278   -7.5069    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -4.3992   -5.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -4.5805   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -4.6263   -9.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -2.2785   -1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -3.0364   -2.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -3.9566   -4.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -0.3766   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   -2.1800    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -4.4976   -2.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -0.3808    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.1052    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -3.6221   -1.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1112   -3.4322   -1.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2728   -8.1276    2.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -5.3016  -11.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -5.0615   -5.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195   -6.2378    1.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -4.0729   -4.1477 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.5591   -1.6789   -0.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -4.6258   -1.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -3.5542    0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -4.0943   -9.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.7803   -2.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -0.7773    1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -5.2617   -9.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -3.9198   -6.8325 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553   -7.0545   -2.2671 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8328   -9.5106   -0.1019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -5.7313   -7.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462   -3.0244   -2.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -2.0115   -3.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -3.5453   -5.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -4.9516   -3.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -0.1046   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    0.3565   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -1.5301    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -3.2017    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -5.5446   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -4.4523   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    0.6240    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -1.0575    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -2.8026    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -2.3671    2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -4.0856   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -2.6424   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935   -7.9130    3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -7.7647    3.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520   -9.2241    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -5.8340  -11.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -5.8067  -11.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -4.2789  -11.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -5.6454    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -5.5142   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 33  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 32  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 29  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 30  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
 21 31  1  0  0  0  0
  1 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  1  0  0  0
 19 51  1  6  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 58  1  0  0  0  0
 26 59  1  0  0  0  0
M  END
> <External_ID>
AZ1437

> <First Sample Reg. Date>
2/7/05

> <SAU Gyr IC50 (µM)>
0.772

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
14.88

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1439
  -OEChem-02281814133D

 56 59  0     1  0  0  0  0  0999 V2000
   -0.1385   -9.2998   -1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -1.8622   -6.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -1.9569   -8.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -2.6126   -6.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -8.7679   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -2.7625   -8.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -7.2059   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -2.8450   -4.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -9.4015   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -2.2785   -1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -5.0750   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -6.2111   -2.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692    0.0409   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -1.4104   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -4.7508   -2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    0.5243    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -0.8620    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -3.6221   -1.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8385   -3.6954   -2.6231 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3807   -3.2075   -9.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -8.4055   -2.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -3.1556   -7.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -6.0547   -1.9558 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3753   -1.2903   -0.9484 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -3.4280   -4.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901   -2.5010   -4.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -8.8481    0.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -2.1147   -2.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    0.4767    1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616  -10.7526   -0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -7.0808   -0.7886 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -0.9774   -5.7372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -1.2109   -9.1456 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409  -10.3429   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -5.1906   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505   -5.1631   -3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -6.2110   -3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -7.1775   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.0455   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.7024   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -0.8168   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850   -2.4402    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -4.7278   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -4.6012   -3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528    1.5613    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -0.0826    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -1.4846    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -0.8435    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -3.7117   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476   -2.9410   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -2.5013  -10.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -4.2019   -9.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -3.2965  -10.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060   -3.7550   -7.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -3.6277   -4.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412  -11.1984   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 31  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
  9 30  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 29  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
  1 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  1  0  0  0
 19 50  1  1  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 25 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <External_ID>
AZ1439

> <First Sample Reg. Date>
2/14/05

> <SAU Gyr IC50 (µM)>
8.4

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.49

> <Mean Human Prot binding (% free)>
33.4

> <Mean LogD>
-1.23

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1438
  -OEChem-02281814133D

 56 59  0     1  0  0  0  0  0999 V2000
   -0.1427   -5.2065   -6.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -6.9622   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207   -7.9817    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -5.8953    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -4.6545   -7.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278   -7.5069    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -4.3992   -5.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -4.5805   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -4.6263   -9.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -2.2785   -1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -3.0364   -2.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -3.9566   -4.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -0.3766   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   -2.1800    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -4.4976   -2.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -0.3808    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.1052    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -3.6221   -1.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1112   -3.4322   -1.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2728   -8.1276    2.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -5.0615   -5.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195   -6.2378    1.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -4.0729   -4.1477 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.5591   -1.6789   -0.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -4.6258   -1.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -3.5542    0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -4.1013   -9.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.7803   -2.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -0.7773    1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -5.2541   -9.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -3.9198   -6.8325 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553   -7.0545   -2.2671 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8328   -9.5106   -0.1019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -5.7313   -7.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462   -3.0244   -2.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -2.0115   -3.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -3.5453   -5.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -4.9516   -3.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -0.1046   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    0.3565   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -1.5301    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -3.2017    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -5.5446   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -4.4523   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    0.6240    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -1.0575    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -2.8026    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -2.3671    2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -4.0856   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -2.6424   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935   -7.9130    3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -7.7647    3.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520   -9.2241    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -5.6454    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -5.5142   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -5.2409  -10.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 31  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
  9 30  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 29  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
  1 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  1  0  0  0
 19 50  1  6  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 25 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <External_ID>
AZ1438

> <First Sample Reg. Date>
2/14/05

> <SAU Gyr IC50 (µM)>
0.0317

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.49

> <Mean Human Prot binding (% free)>
20.7

> <Mean LogD>
-0.7

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1448
  -OEChem-02281814133D

 50 52  0     1  0  0  0  0  0999 V2000
   -0.6079    4.4451   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -1.8134    2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -1.6762    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    4.8088   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -1.9022    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    6.0326   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4849   -1.8917    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -1.0858    4.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    3.1660   -2.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -2.1703    0.7848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    6.2917   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878    0.8623    2.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -1.4457    2.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    6.9837   -2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    3.5033   -0.2576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -0.5829    2.9709 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.6310    3.9459 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.2997    4.3724 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    5.0792   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9375   -2.8908    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   -1.5808    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -1.1848    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814   -0.8826    5.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -2.1530    4.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -0.5134    5.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.4013    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -2.0283    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -2.3737   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    7.8310   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 28  1  0  0  0  0
 24 28  2  0  0  0  0
 25 28  2  0  0  0  0
  1 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <External_ID>
AZ1448

> <First Sample Reg. Date>
3/14/05

> <SAU Gyr IC50 (µM)>
0.0703

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>16.15

> <Mean Human Prot binding (% free)>
22.1

> <Mean LogD>
-1.25

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1449
  -OEChem-02281814133D

 49 51  0     1  0  0  0  0  0999 V2000
   -0.6079    4.4451   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -1.8134    2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -1.6762    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    4.8088   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -1.9022    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    6.0326   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4849   -1.8917    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -2.5234    4.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    3.1660   -2.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -2.1703    0.7848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    6.2917   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -2.3320    2.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    6.9837   -2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    3.5033   -0.2576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -2.5531    2.5566 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.8891   -1.6310    3.9459 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.2997    4.3724 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    5.0792   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9375   -2.8908    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   -1.5808    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -1.1848    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -3.4269    4.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -1.6404    4.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683   -2.4831    4.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -0.2015    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -1.0388    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -2.3737   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    7.8310   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 27  1  0  0  0  0
 24 27  2  0  0  0  0
  1 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <External_ID>
AZ1449

> <First Sample Reg. Date>
3/14/05

> <SAU Gyr IC50 (µM)>
1.05

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>16.69

> <Mean Human Prot binding (% free)>
25.4

> <Mean LogD>
-1.33

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1451
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.6079    4.4451   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.1554    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -1.3406    2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    4.8088   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -2.4122    2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    6.0326   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1930   -3.0522    4.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    3.1660   -2.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.8777    2.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    6.2917   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    6.9837   -2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    3.5033   -0.2576 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    0.0448   -0.0429 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2672   -0.4078    2.2368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    5.0792   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -2.5877    4.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -4.1300    4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902   -2.9763    3.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.7445    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.0226    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.3854    2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -3.6613    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    7.8310   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <External_ID>
AZ1451

> <First Sample Reg. Date>
3/15/05

> <SAU Gyr IC50 (µM)>
0.0135

> <SAU Gyr Ki (µM)>
0.00755

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
9.585

> <Mean Human Prot binding (% free)>
2.3

> <Mean LogD>
0.54

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1445
  -OEChem-02281814133D

 55 58  0     1  0  0  0  0  0999 V2000
   -3.7531   -1.0158   -5.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.2364   -5.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -1.5731   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.9313   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -0.8782   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.3741   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.5562   -6.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.6709   -6.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -2.5475   -3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.9064   -4.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992   -1.3202   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    2.2032   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.8745   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  2  0  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 32  1  0  0  0  0
  9 12  2  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 13 23  2  0  0  0  0
 13 25  1  0  0  0  0
 13 31  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  2  0  0  0  0
 15 28  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 30  1  0  0  0  0
 22 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  1  0  0  0
 20 47  1  1  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 26 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <External_ID>
AZ1445

> <First Sample Reg. Date>
2/25/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00311

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.963

> <Mean Human Prot binding (% free)>
0.7

> <Mean LogD>
1.55

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1446
  -OEChem-02281814133D

 47 50  0     1  0  0  0  0  0999 V2000
   -2.6715   -3.6393   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    3.3337    4.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    4.2266    5.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    3.8091    2.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -4.5936   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    5.2435    4.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -2.3026   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    2.1169    3.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    1.4639    2.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    3.1472    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -6.0145   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -0.2427    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -1.0700   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    0.1514   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    1.1460    0.4035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7107    1.0427    0.0299 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8733    6.4523    5.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    0.8310    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -2.3251   -0.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    4.9815    3.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.1414   -0.9935 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.9671    1.9327    1.5989 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    3.6005    0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -6.8233   -0.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323   -6.4836   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    0.4839    1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -3.8256   -0.9501 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    4.0723    6.6784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -3.8476   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    1.7152    4.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.5312    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.7624    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -0.1240    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -0.5991   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -2.0787   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879    0.0007   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    0.6630   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.7113   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    2.0304   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930    6.2531    5.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    7.2887    4.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    6.8214    5.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    0.3885    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446    0.4663    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    1.9187    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    5.5618    2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -7.4617   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  9 22  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  2  0  0  0  0
 11 24  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
 18 26  1  0  0  0  0
  1 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  1  0  0  0
 16 39  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <External_ID>
AZ1446

> <First Sample Reg. Date>
2/28/05

> <SAU Gyr IC50 (µM)>
0.0503

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>18.92

> <Mean Human Prot binding (% free)>
7.1

> <Mean LogD>
-0.07

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1444
  -OEChem-02281814133D

 58 61  0     1  0  0  0  0  0999 V2000
   -3.7531   -1.0158   -5.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.2364   -5.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -1.5731   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.9313   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -0.8782   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.3741   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -8.1519    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -6.9988    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -6.7325    1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.5562   -6.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.6709   -6.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -2.5475   -3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.9064   -4.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992   -1.3202   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -8.3880    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -8.5385    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -8.6074    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    2.2032   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.8745   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  2  0  0  0  0
  6 24  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 33  1  0  0  0  0
  9 12  2  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  0  0  0  0
 13 24  2  0  0  0  0
 13 26  1  0  0  0  0
 13 32  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  2  0  0  0  0
 15 29  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 31  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  1  0  0  0
 20 48  1  1  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <External_ID>
AZ1444

> <First Sample Reg. Date>
2/22/05

> <SAU Gyr IC50 (µM)>
0.617

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
15.28

> <Mean Human Prot binding (% free)>

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1454
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
    3.2282    2.5897    3.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -1.1630   -3.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   -1.7569   -4.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    2.5732    1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -2.1555   -3.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1207   -3.0943   -4.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    1.4079    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122    3.2098    1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -2.0617   -2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    0.1560   -1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    0.4119   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -0.3441    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.9633   -0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9472   -0.6316    0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0758   -4.1900   -4.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8956    0.9611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -3.3251   -3.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    0.6614    0.7010 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8572   -1.1828   -1.6245 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987    3.8486    2.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   -2.7307   -3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    3.0566    0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    0.4845    0.6215 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    1.7267    3.1010 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    0.4791   -4.1370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079   -0.9588   -5.3284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    3.0534    4.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    1.0783   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -0.0995   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.4516   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    1.2744   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    0.0218    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.2654    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -1.9026   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -1.4384    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8605   -4.6880   -5.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -4.9590   -3.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1184   -3.8302   -4.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -4.2209   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -0.6164   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933    3.4874    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  6  0  0  0
 14 35  1  6  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1454

> <First Sample Reg. Date>
3/21/05

> <SAU Gyr IC50 (µM)>
0.0394

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>18.99

> <Mean Human Prot binding (% free)>
1.7

> <Mean LogD>
0.24

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1450
  -OEChem-02281814133D

 51 53  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -8.1519    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -6.9988    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -6.7325    1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -8.3880    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -8.5385    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -8.6074    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
  1 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <External_ID>
AZ1450

> <First Sample Reg. Date>
3/15/05

> <SAU Gyr IC50 (µM)>
0.139

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
8.67

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1447
  -OEChem-02281814133D

 56 58  0     1  0  0  0  0  0999 V2000
   -2.3496   -2.7708    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -4.4622    2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -3.9537    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -4.8210    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724   -4.2561   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -5.2984    3.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -3.3219    1.7869 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0834   -6.0481    1.8547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970   -5.3888   -0.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -7.5621    3.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -5.4303    4.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672   -3.1335   -0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728   -6.1733    3.4279 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -2.0793   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -5.0991    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576   -5.2969    4.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656   -4.2781    2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650   -5.8122    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -6.4722    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219   -3.3266   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 32  1  0  0  0  0
  6  8  2  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 25  2  0  0  0  0
 10 29  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 30  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 23 31  1  0  0  0  0
 27 31  2  0  0  0  0
 28 31  2  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <External_ID>
AZ1447

> <First Sample Reg. Date>
3/8/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00151

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.37

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
-0.21

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1452
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
  1 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <External_ID>
AZ1452

> <First Sample Reg. Date>
3/15/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00777

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.192

> <Mean Human Prot binding (% free)>
3.1

> <Mean LogD>
0.67

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1453
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
    2.1245   -0.5359    4.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814    2.5594   -3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237    3.4864   -2.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059    2.4886   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -1.8449    4.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    3.9540   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0929   -0.8097    2.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    1.6681   -2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257   -2.7358    5.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.3875   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.6330   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -1.2355    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -0.0597   -1.6538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9014    0.7471    0.3902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9157    4.9279   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    1.8689    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    0.0592    3.0249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    3.3408   -1.2220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -0.5430    1.0294 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6267    0.7864   -1.5529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    1.8206   -3.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -3.9214    5.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -2.1827    6.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -2.3612    2.9966 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671    1.6980   -4.4229 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7937    3.9361   -2.8229 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    0.0388    4.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393   -2.0749   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -1.8544   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    0.0421   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    1.6241   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283   -0.6854    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.2355    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -0.2574   -2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    1.0016    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4096    4.4285    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    5.4730    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066    5.6978   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    1.6581    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    2.8156    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    1.9368    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    3.4944   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.7622   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -2.7889    7.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <External_ID>
AZ1453

> <First Sample Reg. Date>
3/15/05

> <SAU Gyr IC50 (µM)>
0.117

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.17

> <Mean Human Prot binding (% free)>
1.7

> <Mean LogD>
0.59

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1459
  -OEChem-02281814133D

 51 53  0     1  0  0  0  0  0999 V2000
   -2.4495   -4.8215    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -2.7711    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -3.9543    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -4.4624    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -4.2836   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6158   -5.3700    3.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -3.3217    1.7867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340   -5.3043    0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -3.3284   -0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -5.7524    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -2.0813   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -6.0848    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -4.8041    3.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -5.9320    3.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -3.5409   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 28  1  0  0  0  0
  5  8  2  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  2  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
 10 24  2  0  0  0  0
 10 26  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 27  1  0  0  0  0
 19 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  1  0  0  0
 16 39  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <External_ID>
AZ1459

> <First Sample Reg. Date>
3/25/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00227

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
1.09

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1460
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
   -2.6731    5.2256    3.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    4.3574    3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    5.6036    2.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7850    6.4897    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -7.7754   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    4.9929    1.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -6.8052   -1.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -6.3874   -2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    3.6313    3.9806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    5.5439    4.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    7.5352    2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    6.1944    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    6.4701    4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -7.9358   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -8.0894   -3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -8.3572   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    5.0902    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  5  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 16 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <External_ID>
AZ1460

> <First Sample Reg. Date>
3/29/05

> <SAU Gyr IC50 (µM)>
0.196

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1458
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
   -4.4837   -2.1245   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    3.9436    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    4.5314    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    2.6579    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -2.7258   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    3.5870    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -1.5145   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    1.6202    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -3.5046   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.5210   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -1.5532   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -0.1471    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    0.2780    0.4730 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0195    0.9114    0.8871 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7285    3.6392    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -1.4299    0.1286 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    2.4521    1.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.9256   -0.2845 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.4153    1.2545    0.3746 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.1662    2.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5992   -4.0226   -3.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570   -3.6696   -2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -2.4137   -2.0669 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    4.7018    0.3231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    6.1137    0.1379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    2.2176   -0.2433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -2.1609   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -1.0328   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.1547   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.0172   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -2.3494   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.8312    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    0.3340    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -0.4100    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    1.3960    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277    3.9922    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1931    2.6512    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850    4.3142    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    1.5940    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    1.7206   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183   -4.2056   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 26  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1458

> <First Sample Reg. Date>
3/25/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.354

> <Sau516  MIC (µM)>
1.142

> <Mean Human Prot binding (% free)>
0.8

> <Mean LogD>
0.75

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1461
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.6731    5.2256    3.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    4.3574    3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    5.6036    2.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7850    6.4897    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    4.9929    1.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -6.8193   -1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -6.4058   -2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    3.6313    3.9806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    5.5439    4.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    7.5352    2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    6.1944    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    6.4701    4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    5.0902    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -7.3688   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1461

> <First Sample Reg. Date>
3/29/05

> <SAU Gyr IC50 (µM)>
0.0119

> <SAU Gyr Ki (µM)>
0.0246

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
12.5

> <Mean LogD>
-0.67

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1457
  -OEChem-02281814133D

 52 55  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    0.6193   -3.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -0.5764   -3.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    0.9730   -4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243    0.7135   -2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -1.2840   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -1.0231   -4.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391    1.2635   -3.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 27  1  0  0  0  0
 19 27  1  0  0  0  0
  1 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <External_ID>
AZ1457

> <First Sample Reg. Date>
3/23/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00548

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.2

> <Mean LogD>
1.12

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1456
  -OEChem-02281814133D

 55 58  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    0.6193   -3.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -0.5764   -3.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -8.1519    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -6.9988    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -6.7325    1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    0.9730   -4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243    0.7135   -2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -1.2840   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -1.0231   -4.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391    1.2635   -3.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -8.3880    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -8.5385    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -8.6074    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 29  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 26  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 28  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
  1 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  1  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <External_ID>
AZ1456

> <First Sample Reg. Date>
3/23/05

> <SAU Gyr IC50 (µM)>
0.0342

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1455
  -OEChem-02281814133D

 60 62  0     1  0  0  0  0  0999 V2000
   -2.4495   -4.8215    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -2.7711    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -3.9543    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -4.4624    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -4.2836   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6158   -5.3700    3.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5396   -2.1760   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177   -4.2992   -2.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891   -3.5217   -1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -3.3217    1.7867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -5.3130    0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551   -3.3121   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -5.7524    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -2.0813   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -6.0848    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -4.8041    3.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -5.9320    3.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135   -1.5615   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5142   -2.3170   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7235   -1.6243   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   -3.7354   -3.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571   -4.5212   -3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434   -5.2626   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385   -4.1113   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 31  1  0  0  0  0
  5  8  2  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  2  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 27  2  0  0  0  0
 10 29  1  0  0  0  0
 11 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 30  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <External_ID>
AZ1455

> <First Sample Reg. Date>
3/23/05

> <SAU Gyr IC50 (µM)>
1.18

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1463
  -OEChem-02281814133D

 47 50  0     1  0  0  0  0  0999 V2000
    4.4662   -5.3186   -2.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -6.2871   -2.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -3.9804   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    5.2256    3.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -5.9461   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -3.6086   -1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -4.6000   -1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    4.3574    3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    5.6036    2.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -6.9776   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7850    6.4897    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -2.3265   -1.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    4.9929    1.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -6.8090   -1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -8.1943   -1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -3.8786   -1.0618 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    3.6313    3.9806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -5.6019   -3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -7.3211   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -3.2327   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    5.5439    4.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    7.5352    2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    6.1944    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    6.4701    4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    5.0902    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -8.8980   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  2  0  0  0  0
 11 22  1  0  0  0  0
 11 28  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 23  1  0  0  0  0
 13 25  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  1  0  0  0
 18 41  1  1  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <External_ID>
AZ1463

> <First Sample Reg. Date>
3/29/05

> <SAU Gyr IC50 (µM)>
0.00614

> <SAU Gyr Ki (µM)>
<0.00196

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.9

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1462
  -OEChem-02281814133D

 53 56  0     1  0  0  0  0  0999 V2000
    4.4662   -5.3186   -2.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -6.2871   -2.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -3.9804   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    5.2256    3.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -5.9461   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -3.6086   -1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -4.6000   -1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    4.3574    3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    5.6036    2.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -6.9776   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7850    6.4897    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687  -10.0866   -3.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -9.0720   -2.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -2.3265   -1.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    4.9929    1.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -6.9472   -0.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -7.9926   -2.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -3.8786   -1.0618 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    3.6313    3.9806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -5.6019   -3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -7.3211   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -3.2327   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    5.5439    4.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    7.5352    2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    6.1944    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    6.4701    4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -9.6367   -4.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769  -10.4859   -3.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799  -10.9369   -3.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -9.5282   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -8.6734   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    5.0902    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
 12 26  2  0  0  0  0
 12 28  1  0  0  0  0
 13 25  1  0  0  0  0
 13 27  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  1  0  0  0
 18 43  1  1  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <External_ID>
AZ1462

> <First Sample Reg. Date>
3/29/05

> <SAU Gyr IC50 (µM)>
2.02

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1464
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.6731    5.2256    3.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -4.5875   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    4.3574    3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -3.6107   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    5.6036    2.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -3.8675   -2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7850    6.4897    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3281   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    4.9929    1.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -4.9770   -2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -2.7416   -2.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -3.8831   -1.0629 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    3.6313    3.9806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    5.5439    4.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -5.6481   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    7.5352    2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    6.1944    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    6.4701    4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    5.0902    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266   -2.9064   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  2  0  0  0  0
  2 24  1  0  0  0  0
  3  5  2  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1464

> <First Sample Reg. Date>
3/29/05

> <SAU Gyr IC50 (µM)>
0.0312

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0.7

> <Mean LogD>
-0.62

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1465
  -OEChem-02281814133D

 51 53  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.5892   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -3.6124   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -5.9909   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -8.5342   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -3.8175   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -8.0460   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -6.6148   -2.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -4.4236   -1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -6.6315   -1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.8835   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -8.3270   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873   -8.0487   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -9.6119   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -4.4702   -3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -2.8660   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -8.2562   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -8.5315   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -4.5344   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <External_ID>
AZ1465

> <First Sample Reg. Date>
4/4/05

> <SAU Gyr IC50 (µM)>
0.0198

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1470
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
    2.6505   -4.5780   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -3.5684   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    5.2255    3.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -3.3163   -2.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -4.6979   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    4.3571    3.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    4.2314    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    5.6039    2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -5.9999   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    3.4369    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7843    6.4903    3.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -2.1962   -2.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941    4.9933    1.7551 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -6.2194    0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    4.0124   -0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -6.9935   -0.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199    3.6305    3.9812 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -5.4389   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -3.6417    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    5.5436    4.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -3.1692   -3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -0.1304   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -0.6079    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -2.1740   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.8711   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.4805   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.0857   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    1.6072   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    2.0307    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    7.5358    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974    6.1953    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209    6.4706    4.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    5.0910    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.6774    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -7.8765   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  1  0  0  0
 16 38  1  1  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <External_ID>
AZ1470

> <First Sample Reg. Date>
4/4/05

> <SAU Gyr IC50 (µM)>
0.0141

> <SAU Gyr Ki (µM)>
0.0158

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
-0.38

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1467
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.5892   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -3.6124   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -5.9909   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -3.8175   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -6.6316   -2.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -6.6472   -1.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -4.4236   -1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.8835   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -4.4702   -3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -2.8660   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -7.6132   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -4.5344   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 27  1  0  0  0  0
  2  6  2  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 25  1  0  0  0  0
 16 24  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <External_ID>
AZ1467

> <First Sample Reg. Date>
4/4/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.002

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.7

> <Mean LogD>
-0.31

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1466
  -OEChem-02281814133D

 55 57  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -8.6238    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -8.2298    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -6.9443    1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -4.6993    1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -6.8027    0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -8.2774   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -8.1985    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -9.7116    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -4.9668    2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -3.3130    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -8.5792    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -8.6548    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275   -4.8835    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 28  1  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <External_ID>
AZ1466

> <First Sample Reg. Date>
4/4/05

> <SAU Gyr IC50 (µM)>
0.0258

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1468
  -OEChem-02281814133D

 49 51  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -6.9604    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -6.8197    0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -4.6993    1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -4.9668    2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -3.3130    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -7.7997    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275   -4.8835    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 25  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <External_ID>
AZ1468

> <First Sample Reg. Date>
4/4/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00238

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
2.9

> <Mean LogD>
-0.27

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1469
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
    4.0627    3.9436    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    4.5314    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    2.6579    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628   -2.7205   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -2.1217   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    3.5870    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -1.5145   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    1.6202    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -3.4996   -2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.5210   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -1.5532   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -0.1471    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    0.2780    0.4730 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0195    0.9114    0.8871 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7285    3.6392    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8030   -2.1592    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -1.4301    0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    2.4521    1.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.9256   -0.2845 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.4153    1.2545    0.3746 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.1662    2.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658   -3.8020   -2.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815   -3.9302   -3.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -1.2861   -0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -2.4100   -2.0691 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    4.7018    0.3231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    6.1137    0.1379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    2.2176   -0.2433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -1.0328   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.1547   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.0172   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -2.3494   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.8312    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    0.3340    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -0.4100    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    1.3960    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277    3.9922    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1931    2.6512    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850    4.3142    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2399   -3.1728    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387   -1.8435    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    1.5940    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    1.7206   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219   -4.4669   -4.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5537   -1.3494   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 26  1  0  0  0  0
  2  6  2  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 28  1  0  0  0  0
 16 24  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <External_ID>
AZ1469

> <First Sample Reg. Date>
4/4/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.39

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1474
  -OEChem-02281814133D

 51 53  0     1  0  0  0  0  0999 V2000
   -0.5881   -3.3663    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -2.8316    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -4.5352    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -4.0245    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -5.4732    3.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -4.4178    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -4.8877    1.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -5.3327    3.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -3.7676   -0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -6.5642    3.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -5.6148    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -3.1307    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   -2.1732   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -7.2036    3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279   -5.8898    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 30  1  0  0  0  0
  5  9  2  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 24  2  0  0  0  0
 10 27  1  0  0  0  0
 11 25  2  0  0  0  0
 11 28  1  0  0  0  0
 12 23  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 29  1  0  0  0  0
 19 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  1  0  0  0
 17 41  1  1  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <External_ID>
AZ1474

> <First Sample Reg. Date>
4/11/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0017

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
16.7

> <Mean LogD>
-1.42

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1476
  -OEChem-02281814133D

 56 58  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -3.8571   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -5.9908   -1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890   -1.4532   -2.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -8.2642   -2.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -2.8228   -2.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -7.9139   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927   -4.9731   -2.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -6.7099   -1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990   -2.7080   -2.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -6.5115   -2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461   -0.7621   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0082   -1.0421   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0286   -1.5141   -3.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -8.0318   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -7.7106   -3.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -9.3291   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919   -3.5091   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250   -3.2317   -3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -8.1487   -3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -8.4672   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 31  1  0  0  0  0
  8 25  2  0  0  0  0
  8 28  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 30  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  1  0  0  0
 15 41  1  1  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <External_ID>
AZ1476

> <First Sample Reg. Date>
4/11/05

> <SAU Gyr IC50 (µM)>
0.0481

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1472
  -OEChem-02281814133D

 55 57  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622   -5.0048    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -6.9604    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -6.8197    0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -4.6993    1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048   -5.3798    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5995   -4.1059    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -5.7729    2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -4.9668    2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -3.3130    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -7.7997    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 27  1  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  1  0  0  0  0
 19 27  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <External_ID>
AZ1472

> <First Sample Reg. Date>
4/5/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00525

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
2.4

> <Mean LogD>
1.19

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1471
  -OEChem-02281814133D

 58 60  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -8.2298    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622   -5.0048    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -6.9443    1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -6.8027    0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -4.6993    1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -8.5236    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -8.6672    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -8.5808    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048   -5.3798    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5995   -4.1059    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -5.7729    2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -4.9668    2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -3.3130    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 26  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 28  1  0  0  0  0
 16 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 29  1  0  0  0  0
 19 29  1  0  0  0  0
 20 28  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  1  0  0  0
 14 40  1  1  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 22 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <External_ID>
AZ1471

> <First Sample Reg. Date>
4/5/05

> <SAU Gyr IC50 (µM)>
0.0563

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1475
  -OEChem-02281814133D

 60 62  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6920   -2.0064    3.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -8.6689   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237   -3.3466    2.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -8.2517    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -5.4043    2.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -6.9279    2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -3.1328    2.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -6.8225    0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1098   -1.3890    3.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8029   -1.4694    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6988   -2.1402    3.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -8.3169   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -8.2649   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -9.7591   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6110   -3.9591    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9129   -3.8815    3.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -8.6068    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -8.6555    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 32  1  0  0  0  0
  8 26  2  0  0  0  0
  8 29  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  1  0  0  0
 15 42  1  1  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 23 59  1  0  0  0  0
 25 60  1  0  0  0  0
M  END
> <External_ID>
AZ1475

> <First Sample Reg. Date>
4/11/05

> <SAU Gyr IC50 (µM)>
0.0906

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1477
  -OEChem-02281814133D

 54 56  0     1  0  0  0  0  0999 V2000
    0.8346   -3.0956   -2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -2.7333   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.3584    3.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    5.2263    3.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -4.2033   -2.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -3.8573   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    4.2314    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    5.6031    2.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -5.0168   -3.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -4.3019   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    3.4369    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7925    6.4860    3.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -5.9683   -5.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -4.4982   -4.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -4.6048   -1.9257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    4.9921    1.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -5.1571   -4.7697 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -5.5597   -3.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -3.7557    0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    4.0124   -0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -5.4193   -0.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    3.6169    3.9550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    5.7095    5.5048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.8163   -2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -2.1676    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -0.1304   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -0.6079    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -2.1740   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.8711   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.4805   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.0857   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    1.6072   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    2.0307    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    7.5308    2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977    6.1840    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    6.4678    4.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -5.3592   -6.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -6.7946   -5.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -6.3813   -6.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -5.1472   -4.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -3.5622   -4.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -4.2753   -5.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123    5.0872    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.6774    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935   -5.7282   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 31  1  0  0  0  0
  5  9  2  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  2  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 11 29  1  0  0  0  0
 12 24  1  0  0  0  0
 12 28  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 30  1  0  0  0  0
 19 25  1  0  0  0  0
 20 25  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1477

> <First Sample Reg. Date>
4/12/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.000683

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
5.5

> <Mean LogD>
-0.41

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1473
  -OEChem-02281814133D

 68 71  0     1  0  0  0  0  0999 V2000
    1.5809    1.0181   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    2.8612    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.3873    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    6.1386   -4.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560    7.0432   -5.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831    0.1713    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.9318    1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405    6.8781   -3.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    8.3080   -5.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -1.2844    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    2.3704    2.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    6.4139   -2.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    5.2077   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    4.6187   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -1.5415    2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   -3.5131    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    3.1712   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -2.1851    3.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -4.0662    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    5.1958   -1.7053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4437    3.7783   -1.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1543    9.6257   -5.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660    0.4963    4.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8163    1.8063    2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    1.6151    3.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    0.5943    1.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    8.1955   -3.9759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    3.2859   -0.6031 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.1708   -2.0552    1.4412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    5.7298   -2.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -1.7187   -0.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    3.5550    2.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    6.6335   -1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -3.6105    3.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    1.3106    2.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.9876   -2.4524 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    4.4489   -4.9826 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267    6.6356   -7.1495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7734    0.6254   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302    3.9262    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943    6.2315   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    4.6316   -3.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.5616   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    5.2829   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -0.4533    2.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -1.8125    3.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -3.8818    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -3.8307    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    3.6775    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    2.1129   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -1.8956    4.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -1.8647    3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -3.7645    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -5.1599    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    5.8525   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    3.7591   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644    9.8719   -5.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760   10.4360   -5.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789    9.6636   -6.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947   -0.4530    4.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823    0.7381    5.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667    0.3653    5.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0701    0.8882    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6727    2.0981    3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6662    2.6101    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    2.5492    4.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    8.9664   -3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    5.5324   -3.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 37  1  0  0  0  0
  5  9  2  0  0  0  0
  5 38  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  2  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 22  1  0  0  0  0
  9 27  1  0  0  0  0
 10 29  1  0  0  0  0
 10 31  2  0  0  0  0
 11 32  2  0  0  0  0
 11 35  1  0  0  0  0
 12 30  1  0  0  0  0
 12 33  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 34  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 36  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 35  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  1  0  0  0
 21 56  1  1  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 27 67  1  0  0  0  0
 30 68  1  0  0  0  0
M  END
> <External_ID>
AZ1473

> <First Sample Reg. Date>
4/11/05

> <SAU Gyr IC50 (µM)>
0.0302

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1478
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -5.3941    2.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -6.9443    2.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370   -3.1510    2.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -6.8393    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -3.3757    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -7.8195    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  2  0  0  0  0
  8 25  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 27  1  0  0  0  0
 17 27  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <External_ID>
AZ1478

> <First Sample Reg. Date>
4/12/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00169

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
0.6

> <Mean LogD>
-0.43

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1479
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -3.8571   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -5.9908   -1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -4.9617   -2.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -6.5679   -2.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -2.7250   -2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -6.7253   -1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205   -2.8819   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -7.6920   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  8 21  2  0  0  0  0
  8 24  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 26  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  1  0  0  0
 15 37  1  1  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <External_ID>
AZ1479

> <First Sample Reg. Date>
4/12/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00117

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
-0.58

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1480
  -OEChem-02281814133D

 52 54  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -0.7289   -3.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.7644   -3.1933 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    1.1477   -3.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -1.2966   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -0.9877   -4.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -1.0601   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    2.1966   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    0.5718   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907    1.3323   -3.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535    0.9296   -4.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 26  1  0  0  0  0
  1 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <External_ID>
AZ1480

> <First Sample Reg. Date>
4/12/05

> <SAU Gyr IC50 (µM)>
0.024

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
16.9

> <Mean LogD>
-0.42

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1482
  -OEChem-02281814133D

 39 42  0     1  0  0  0  0  0999 V2000
   -2.4144    2.9284    3.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -3.2881   -3.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -3.6252   -4.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -1.9410   -4.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315    2.9644    2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -2.4737   -5.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    1.5852    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -1.0918   -3.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    3.6670    2.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    0.3659    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.0145   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -0.6528    0.3089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2455   -0.8665   -0.6668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0626   -0.2819   -1.1387 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4336   -2.2261   -6.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729    2.1378    2.7344 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -1.4563   -5.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    0.7564    0.8876 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -1.0303   -1.9658 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -0.5090   -3.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    3.6507    1.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8168    4.4180    3.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    1.9732    0.9948 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -4.3638   -2.8694 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -5.1705   -5.0707 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    3.4643    4.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.0781    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    1.2284    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    0.6965   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -0.5921   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -1.5034    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -1.8708   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    0.7740   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995   -2.3662   -7.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -1.2017   -6.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3007   -2.9030   -6.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835   -0.4952   -5.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -1.6034   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594    4.9054    3.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 13 14  1  0  0  0  0
 14 19  1  1  0  0  0
  1 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  1  0  0  0
 13 32  1  1  0  0  0
 14 33  1  6  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <External_ID>
AZ1482

> <First Sample Reg. Date>
4/15/05

> <SAU Gyr IC50 (µM)>
1.3

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
3.5

> <Mean LogD>
-0.14

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1481
  -OEChem-02281814133D

 55 57  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    1.1502   -3.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    0.8576   -5.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.7644   -3.1933 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    1.4746   -4.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205    2.2198   -3.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    0.9294   -4.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    0.6179   -2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    1.4241   -5.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    0.8242   -5.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.1605   -5.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    2.1966   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    0.5718   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -0.3054   -3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 27  1  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
  1 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  1  0  0  0
 14 40  1  1  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <External_ID>
AZ1481

> <First Sample Reg. Date>
4/12/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0108

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
8.7

> <Mean LogD>
0.29

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1483
  -OEChem-02281814133D

 55 57  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -0.7289   -3.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -8.1519    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.7644   -3.1933 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -6.9988    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    1.1477   -3.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -6.7325    1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -1.2966   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -0.9877   -4.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -1.0601   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -8.3880    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -8.5385    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -8.6074    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    2.1966   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    0.5718   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907    1.3323   -3.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535    0.9296   -4.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 28  1  0  0  0  0
 16 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 26  1  0  0  0  0
  1 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  1  0  0  0
 14 40  1  1  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <External_ID>
AZ1483

> <First Sample Reg. Date>
4/19/05

> <SAU Gyr IC50 (µM)>
0.0378

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1488
  -OEChem-02281814133D

 55 59  0     0  0  0  0  0  0999 V2000
    3.1898   -7.3560   -4.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -7.9347   -3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -5.9660   -4.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.6024    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -7.1429   -2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -5.1428   -3.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -5.7475   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    4.7262    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    3.9751    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.7768    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.2520    1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    1.3771    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    3.0751   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -7.7730   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    7.1940    2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681  -10.9683   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -9.6854   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -3.7560   -3.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    5.3113    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    3.4422   -1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -7.2938   -0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -8.9667   -1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569   -4.5227   -1.4084 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    4.7698    3.9885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -7.9874   -5.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -9.0190   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814   -5.5252   -5.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.9258    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.3378    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2068   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    7.8006    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    7.6307    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    7.3222    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963  -10.7573   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715  -11.5969   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492  -11.5512   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -9.9034    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -9.0581   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    5.8683    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 32  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 21  1  0  0  0  0
 10 25  1  0  0  0  0
 11 24  2  0  0  0  0
 11 26  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 13 27  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  2  0  0  0  0
 15 29  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 30  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <External_ID>
AZ1488

> <First Sample Reg. Date>
4/19/05

> <SAU Gyr IC50 (µM)>
0.418

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1484
  -OEChem-02281814133D

 52 54  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.9349   -4.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.8084   -3.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.5798   -3.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -2.0050   -4.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.3611   -5.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.7052   -4.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.5498   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.1909   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    1.3680   -3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.0406   -3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
  1 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <External_ID>
AZ1484

> <First Sample Reg. Date>
4/19/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00371

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
9.4

> <Mean LogD>
0.06

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1485
  -OEChem-02281814133D

 52 54  0     1  0  0  0  0  0999 V2000
   -1.7212   -4.8162    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8964    1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -4.2520    2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.9349   -4.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.8084   -3.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -2.5698    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641   -5.4083    2.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -3.1679    2.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.5798   -3.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9983    0.6067 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -5.8950    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -2.0050   -4.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.3611   -5.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.7052   -4.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.5498   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.1909   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    1.3680   -3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.0406   -3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6172   -3.4004    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
  1 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <External_ID>
AZ1485

> <First Sample Reg. Date>
4/19/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00498

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
8.6

> <Mean LogD>
0.05

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1490
  -OEChem-02281814133D

 50 53  0     0  0  0  0  0  0999 V2000
    2.8559    3.6024    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    4.7262    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    3.9751    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -5.7346   -2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -5.1397   -3.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.7768    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.2520    1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    1.3771    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    3.0751   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -7.1112   -2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    7.1940    2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -7.0902   -5.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -5.8405   -4.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -3.7589   -3.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    5.3113    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    3.4422   -1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -8.0901   -2.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -7.3187   -1.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -6.4087   -3.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -4.5256   -1.4021 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    4.7698    3.9885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.9258    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.3378    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2068   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    7.8006    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    7.6307    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    7.3222    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   -7.5128   -4.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -6.3926   -5.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -7.8964   -5.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -6.6544   -4.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -5.1582   -5.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    5.8683    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -8.2635   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  9 23  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 25  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 27  1  0  0  0  0
 19 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <External_ID>
AZ1490

> <First Sample Reg. Date>
4/19/05

> <SAU Gyr IC50 (µM)>
0.0169

> <SAU Gyr Ki (µM)>
0.015

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1489
  -OEChem-02281814133D

 53 56  0     0  0  0  0  0  0999 V2000
    2.8559    3.6024    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    4.7262    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    3.9751    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -5.7346   -2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -5.1397   -3.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.7768    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.2520    1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    1.3771    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    3.0751   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -7.1112   -2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    7.1940    2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -8.6413   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -7.0902   -5.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -5.8405   -4.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -3.7589   -3.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    5.3113    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    3.4422   -1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -8.0786   -2.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -7.2982   -1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -6.4087   -3.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -4.5256   -1.4021 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    4.7698    3.9885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.9258    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.3378    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2068   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    7.8006    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    7.6307    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    7.3222    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -8.6283    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -9.1888   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -9.1279   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   -7.5128   -4.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -6.3926   -5.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -7.8964   -5.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -6.6544   -4.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -5.1582   -5.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    5.8683    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  9 24  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 28  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <External_ID>
AZ1489

> <First Sample Reg. Date>
4/19/05

> <SAU Gyr IC50 (µM)>
0.146

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1486
  -OEChem-02281814133D

 55 57  0     1  0  0  0  0  0999 V2000
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -8.1519    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.9349   -4.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.8084   -3.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -6.9988    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -6.7325    1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.5798   -3.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -8.3880    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -8.5385    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -8.6074    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -2.0050   -4.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.3611   -5.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.7052   -4.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.5498   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.1909   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    1.3680   -3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.0406   -3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 27  1  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
  1 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  1  0  0  0
 14 40  1  1  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <External_ID>
AZ1486

> <First Sample Reg. Date>
4/19/05

> <SAU Gyr IC50 (µM)>
0.102

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1492
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6113   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5879   -1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -3.8583   -2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -6.0402   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086   -4.9636   -2.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -2.7273   -2.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -3.8830   -1.0622 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -6.5905   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -6.4481   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -6.2808   -2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213   -2.8853   -2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 26  1  0  0  0  0
  2  5  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <External_ID>
AZ1492

> <First Sample Reg. Date>
4/25/05

> <SAU Gyr IC50 (µM)>
0.00428

> <SAU Gyr Ki (µM)>
0.00109

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2986

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
1.15

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1487
  -OEChem-02281814133D

 55 57  0     1  0  0  0  0  0999 V2000
   -2.4520   -4.8193    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -2.7710    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -4.4604    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -3.9531    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712   -4.2833   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149   -0.9348   -4.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    0.8084   -3.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -3.3208    1.7883 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -5.3032    0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -3.3297   -0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -0.5797   -3.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -5.7494    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -2.0814   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -5.1017    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -2.0049   -4.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822   -0.3610   -5.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -0.7051   -4.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444    0.5498   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    2.1909   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    1.3680   -3.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    1.0406   -3.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245   -3.5428   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 30  1  0  0  0  0
  6  8  2  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 25  2  0  0  0  0
 10 27  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <External_ID>
AZ1487

> <First Sample Reg. Date>
4/19/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00242

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
1.8

> <Mean LogD>
0.23

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1491
  -OEChem-02281814133D

 47 49  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205   -3.4049    2.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -6.9638    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -6.8148    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -5.3261    2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584   -7.7949    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  2  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 26  1  0  0  0  0
 17 26  1  0  0  0  0
  8 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <External_ID>
AZ1491

> <First Sample Reg. Date>
4/19/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00101

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1495
  -OEChem-02281814133D

 50 52  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -3.8571   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -5.9908   -1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -8.2642   -2.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -7.9139   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -4.9617   -2.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -6.7099   -1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -2.7250   -2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -6.5115   -2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -8.0318   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -7.7106   -3.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -9.3291   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -8.1487   -3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -8.4672   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205   -2.8819   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  2  0  0  0  0
  8 26  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  1  0  0  0
 15 39  1  1  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <External_ID>
AZ1495

> <First Sample Reg. Date>
4/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00177

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
16.22

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
-0.4

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1498
  -OEChem-02281814133D

 52 55  0     0  0  0  0  0  0999 V2000
    2.3807   -5.9542   -3.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -3.8068   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -5.3779   -2.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.6024    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -5.1469   -2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    4.7262    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    3.9752    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    5.7768    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    2.2519    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.3771    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942    3.0752   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196   -5.7030   -2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    7.1941    2.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -4.0108   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293   -5.1865   -2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -4.0802   -2.6623 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    5.3114    0.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    3.4423   -1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830   -6.8824   -3.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -4.7595   -2.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    4.7697    3.9887 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -7.0035   -3.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258   -3.1601   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -5.9647   -3.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    1.9257    2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954    0.3377    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8011    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -0.2173   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    0.9566   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -2.3568   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -1.1475   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -0.5371   -3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.4095   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    1.2067   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    7.8005    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    7.6309    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    7.3223    3.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002   -3.2022   -2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7642   -3.6284   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0653   -4.3141   -2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474   -5.9915   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791   -5.5668   -3.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    5.8685    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 22  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 25  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  2  0  0  0  0
 13 27  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <External_ID>
AZ1498

> <First Sample Reg. Date>
4/26/05

> <SAU Gyr IC50 (µM)>
0.261

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.28

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1499
  -OEChem-02281814133D

 46 49  0     0  0  0  0  0  0999 V2000
    2.3807   -5.9542   -3.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -3.8068   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -5.3779   -2.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.6024    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -5.1469   -2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    4.7262    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    3.9752    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    5.7768    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    2.2519    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.3771    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942    3.0752   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196   -5.7030   -2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    7.1941    2.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -4.0802   -2.6623 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    5.3114    0.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    3.4423   -1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595   -5.0783   -2.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -7.0253   -3.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    4.7697    3.9887 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -7.0035   -3.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258   -3.1601   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -5.9647   -3.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    1.9257    2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954    0.3377    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8011    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -0.2173   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    0.9566   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -2.3568   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -1.1475   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -0.5371   -3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.4095   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    1.2067   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    7.8005    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    7.6309    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    7.3223    3.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    5.8685    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -7.4103   -3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 23  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <External_ID>
AZ1499

> <First Sample Reg. Date>
4/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00352

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
20.68

> <Mean Human Prot binding (% free)>
0.7

> <Mean LogD>
0.31

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1500
  -OEChem-02281814133D

 49 52  0     0  0  0  0  0  0999 V2000
    1.9232   -5.7344   -2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.6024    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    4.7262    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    3.9751    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -5.1389   -3.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.7768    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.2520    1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    1.3771    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    3.0751   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -5.8706   -4.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    7.1940    2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -4.5727   -7.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -5.6547   -6.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -3.7582   -3.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    5.3113    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    3.4422   -1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -7.1150   -4.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -5.0419   -5.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -4.5262   -1.4057 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    4.7698    3.9885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -6.7858   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.9258    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.3378    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2068   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    7.8006    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    7.6307    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    7.3222    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865   -3.9198   -7.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410   -3.9653   -6.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -5.0136   -8.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -6.3041   -5.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326   -6.2600   -7.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    5.8683    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  9 23  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 25  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
  1 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <External_ID>
AZ1500

> <First Sample Reg. Date>
4/26/05

> <SAU Gyr IC50 (µM)>
0.0459

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
19.01

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1501
  -OEChem-02281814133D

 43 46  0     0  0  0  0  0  0999 V2000
    1.9232   -5.7344   -2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.6024    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    4.7262    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    3.9751    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -5.1389   -3.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.7768    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.2520    1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    1.3771    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    3.0751   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -5.8706   -4.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    7.1940    2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -3.7582   -3.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    5.3113    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    3.4422   -1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883   -7.1107   -4.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -5.0632   -5.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -4.5262   -1.4057 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    4.7698    3.9885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -6.7858   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.9258    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.3378    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2068   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    7.8006    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    7.6307    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    7.3222    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    5.8683    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -5.5537   -6.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  9 21  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
  1 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <External_ID>
AZ1501

> <First Sample Reg. Date>
4/26/05

> <SAU Gyr IC50 (µM)>
0.0224

> <SAU Gyr Ki (µM)>
0.0212

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>20.36

> <Mean Human Prot binding (% free)>
0.5

> <Mean LogD>
0

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1502
  -OEChem-02281814133D

 49 53  0     0  0  0  0  0  0999 V2000
    3.1898   -7.3560   -4.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -7.9347   -3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -5.9660   -4.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.6024    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -7.1429   -2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -5.1428   -3.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -5.7475   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    4.7262    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    3.9751    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.7768    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.2520    1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    1.3771    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    3.0751   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -7.7730   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    7.1940    2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -3.7560   -3.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    5.3113    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    3.4422   -1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -7.2853   -0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -8.9974   -0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569   -4.5227   -1.4084 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    4.7698    3.9885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -7.9874   -5.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -9.0190   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814   -5.5252   -5.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.9258    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.3378    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2068   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    7.8006    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    7.6307    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    7.3222    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    5.8683    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -9.4316   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 27  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <External_ID>
AZ1502

> <First Sample Reg. Date>
4/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00574

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.258

> <Mean Human Prot binding (% free)>
0.6

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1493
  -OEChem-02281814133D

 55 57  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963   -4.0666    4.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -2.9390    4.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110   -3.7654    3.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -4.9471    1.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -6.9638    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -6.8148    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276   -4.9899    4.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631   -4.1913    3.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968   -3.2532    4.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -1.8811    4.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -3.1854    4.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -3.1105    5.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584   -7.7949    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 23  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 29  1  0  0  0  0
 17 24  1  0  0  0  0
 18 24  1  0  0  0  0
 19 29  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  1  0  0  0
 15 40  1  1  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <External_ID>
AZ1493

> <First Sample Reg. Date>
4/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0026

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
15.86

> <Mean Human Prot binding (% free)>
12.6

> <Mean LogD>
-0.99

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1497
  -OEChem-02281814133D

 62 65  0     1  0  0  0  0  0999 V2000
   -1.7683    4.3518    3.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    5.2194    3.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -3.6123   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    4.2288    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -4.5876   -1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    5.5999    2.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -3.8641   -2.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    3.4363    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -5.9896   -1.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118   -0.2058    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -1.1752   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539   -2.9850   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230   -3.7052   -1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.0656   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751   -3.7366    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738   -4.4345   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    1.1717    0.0898 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6467    1.0484    0.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7965    6.4842    3.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -8.2789   -1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -7.9198   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -2.3296   -1.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    4.9916    1.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3539   -3.5483   -1.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    2.0702    1.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676   -4.3361   -3.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    4.0139   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -6.7019   -2.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -3.7571    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -6.5177   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    0.5925    1.5857 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -3.8817   -1.0691 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    3.6065    3.9635 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    5.6982    5.5095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -0.1263   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.6100    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.1699   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -0.8643   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -3.0027    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -1.9377   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118   -2.6932   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -4.2351   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    0.4769   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -0.0855   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -3.2391    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -4.7665    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -5.4718   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201   -4.4532   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    1.6105   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    2.0271    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292    7.5292    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992    6.1851    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441    6.4640    4.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516   -7.7286   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -8.0505   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574   -9.3523   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -8.4734   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -8.1478   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    5.0896    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    1.6742    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 34  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 31  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 32  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  1  0  0  0
 19 52  1  1  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <External_ID>
AZ1497

> <First Sample Reg. Date>
4/26/05

> <SAU Gyr IC50 (µM)>
0.024

> <SAU Gyr Ki (µM)>
0.0166

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
14.22

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1496
  -OEChem-02281814133D

 60 63  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887   -4.2496    2.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -3.1195    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4549   -4.1149    2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1531   -3.7652   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3804   -4.7266    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.1366   -3.8574    1.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -4.8680    3.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -6.9638    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4401   -3.8890   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -6.8148    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -3.0590   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882   -2.1007    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445   -3.1444    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -4.7659    2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2629   -3.1450   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080   -4.7560   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461   -5.7283    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3943   -4.8162    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584   -7.7949    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 33  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 30  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 32  1  0  0  0  0
 21 32  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  1  0  0  0
 19 51  1  1  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 58  1  0  0  0  0
 26 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <External_ID>
AZ1496

> <First Sample Reg. Date>
4/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00273

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
14.64

> <Mean Human Prot binding (% free)>
13.7

> <Mean LogD>
-1.02

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1494
  -OEChem-02281814133D

 66 69  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887   -4.2496    2.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -3.1195    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4549   -4.1149    2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1531   -3.7652   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3804   -4.7266    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806   -8.5669    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -8.2018    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.1366   -3.8574    1.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -4.8680    3.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -6.9641    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4401   -3.8890   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -6.7774    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -3.0590   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882   -2.1007    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445   -3.1444    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -4.7659    2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2629   -3.1450   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080   -4.7560   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461   -5.7283    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3943   -4.8162    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -8.1290    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -8.2137    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103   -9.6541    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239   -8.6428    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396   -8.5546    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 35  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 32  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 33  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  1  0  0  0
 19 53  1  1  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
> <External_ID>
AZ1494

> <First Sample Reg. Date>
4/26/05

> <SAU Gyr IC50 (µM)>
0.0431

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
13.93

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1503
  -OEChem-02281814133D

 56 59  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -3.8626   -2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -5.9908   -1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591   -2.9758   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -3.6986   -1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -3.7231    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777   -4.4236   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3540   -3.5427   -1.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -4.3376   -3.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -6.6348   -2.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5205   -3.7428    0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -6.6418   -1.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2359   -2.9941    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716   -1.9281   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075   -2.6865   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -4.2311   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057   -3.2229    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452   -4.7532    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501   -5.4611   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227   -4.4415   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -7.6079   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 29  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 31  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  1  0  0  0
 19 50  1  1  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 25 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <External_ID>
AZ1503

> <First Sample Reg. Date>
4/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0022

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
14.97

> <Mean Human Prot binding (% free)>
11.2

> <Mean LogD>
-0.93

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1509
  -OEChem-02281814133D

 49 51  0     1  0  0  0  0  0999 V2000
   -4.2022   -4.4299    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -2.8316    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -3.3659    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -4.0239    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -4.5342    2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -5.4711    3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116   -4.7604   -0.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -4.8867    1.5418 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -5.3300    3.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -6.5617    3.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -2.1711   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -3.1309    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -7.2004    3.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  3  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 29  1  0  0  0  0
  7 10  2  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  2  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 11 25  2  0  0  0  0
 11 27  1  0  0  0  0
 12 24  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 28  1  0  0  0  0
 19 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  1  0  0  0
 17 40  1  1  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 22 47  1  0  0  0  0
 24 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <External_ID>
AZ1509

> <First Sample Reg. Date>
5/3/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.000967

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>17.69

> <Mean Human Prot binding (% free)>
1.6

> <Mean LogD>
-0.46

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1507
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
    4.5086    3.3053    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837   -2.1245   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721    4.2058    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    2.6579    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -2.7258   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062    4.0811    1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -1.5145   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    1.6202    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -3.5046   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.5210   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -1.5532   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -0.1471    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    0.2780    0.4730 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0195    0.9114    0.8871 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9311    4.7640    2.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -1.4299    0.1286 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    3.1373    2.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.9256   -0.2845 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.4153    1.2545    0.3746 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.1662    2.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5992   -4.0226   -3.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570   -3.6696   -2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -2.4137   -2.0669 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2750    5.2325   -0.8801 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    2.2176   -0.2433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    3.1447   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -2.1609   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -1.0328   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.1547   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.0172   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -2.3494   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.8312    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    0.3340    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -0.4100    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    1.3960    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    5.6820    2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095    4.1217    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    5.0480    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003    2.8402    3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    1.7206   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183   -4.2056   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1507

> <First Sample Reg. Date>
4/29/05

> <SAU Gyr IC50 (µM)>
0.0198

> <SAU Gyr Ki (µM)>
0.0116

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.84

> <Mean Human Prot binding (% free)>
5.5

> <Mean LogD>
-0.45

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1505
  -OEChem-02281814133D

 60 63  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -6.2839    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -6.1825    3.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -8.3434    2.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -6.7793    4.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -8.8434    3.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2429   -6.8864    2.4645 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -5.3941    2.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -6.8773    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -8.1911    4.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370   -3.1510    2.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -5.1098    3.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -6.3229    3.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -8.5899    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -8.8175    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -6.3375    5.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -6.5818    4.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -8.6676    3.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725   -9.9197    3.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -3.3757    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 33  1  0  0  0  0
  8 27  2  0  0  0  0
  8 31  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 25  1  0  0  0  0
 10 29  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 30  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 32  1  0  0  0  0
 21 32  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  1  0  0  0
 19 51  1  1  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 58  1  0  0  0  0
 26 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <External_ID>
AZ1505

> <First Sample Reg. Date>
4/28/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00217

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>14.64

> <Mean Human Prot binding (% free)>
1.9

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1508
  -OEChem-02281814133D

 58 60  0     1  0  0  0  0  0999 V2000
   -0.7603   -5.4701    3.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -3.3663    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -2.8322    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -4.5357    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -4.0256    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -4.4204    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551   -7.6445   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0416   -5.5951    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948   -6.1240    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -6.2306    3.8255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -4.8888    1.5390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367   -3.7547   -0.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -5.6252    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -3.1275    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -2.1734   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545   -8.0489    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708   -8.0453   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212   -8.0115   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9693   -5.9507    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0026   -5.9177    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0540   -4.4996    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -5.7513   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  3  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 32  1  0  0  0  0
  7 10  2  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  2  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 11 28  2  0  0  0  0
 11 30  1  0  0  0  0
 12 27  1  0  0  0  0
 12 29  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 31  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 30  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <External_ID>
AZ1508

> <First Sample Reg. Date>
5/3/05

> <SAU Gyr IC50 (µM)>
0.0708

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>16.18

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1511
  -OEChem-02281814133D

 49 51  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -3.8571   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -5.9908   -1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1091   -1.7808   -2.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0960   -2.7544   -2.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721   -4.9915   -2.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -6.5679   -2.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -6.7253   -1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952   -3.0089   -2.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211   -1.9578   -3.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489   -1.3512   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -1.0893   -3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -1.8217   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -7.6920   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 29  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  2  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 28  1  0  0  0  0
 17 27  1  0  0  0  0
 21 27  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  1  0  0  0
 15 39  1  1  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <External_ID>
AZ1511

> <First Sample Reg. Date>
5/3/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00215

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>16.18

> <Mean Human Prot binding (% free)>
0.2

> <Mean LogD>
0.03

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1512
  -OEChem-02281814133D

 43 46  0     1  0  0  0  0  0999 V2000
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    3.7022    3.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    4.6927    3.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455    4.0413    1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560    5.6293    2.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    2.5037    3.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    1.7351    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093    3.2512    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4008    6.8841    3.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326    5.2253    1.6399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    3.5841   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -6.8193   -1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -6.4058   -2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014    4.7206    5.4992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    2.2078    4.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.8130    2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415    1.6026   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    7.7373    3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    7.1166    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326    6.8326    4.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639    5.7250    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -7.3688   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  9 21  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 25  1  0  0  0  0
  1 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  6  0  0  0
 16 38  1  6  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <External_ID>
AZ1512

> <First Sample Reg. Date>
5/3/05

> <SAU Gyr IC50 (µM)>
0.0119

> <SAU Gyr Ki (µM)>
0.00879

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.47

> <Mean Human Prot binding (% free)>
2.4

> <Mean LogD>
-0.01

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1504
  -OEChem-02281814133D

 66 69  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -6.2839    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -6.1825    3.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -8.3434    2.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -6.7793    4.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -8.8434    3.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6920   -2.0064    3.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237   -3.3466    2.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2429   -6.8864    2.4645 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -5.4043    2.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -6.8773    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -8.1911    4.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -3.1328    2.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -5.1098    3.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -6.3229    3.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -8.5899    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -8.8175    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -6.3375    5.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -6.5818    4.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -8.6676    3.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725   -9.9197    3.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1098   -1.3890    3.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8029   -1.4694    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6988   -2.1402    3.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6110   -3.9591    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9129   -3.8815    3.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 35  1  0  0  0  0
  8 29  2  0  0  0  0
  8 33  1  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 27  1  0  0  0  0
 10 31  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 32  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 33  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  1  0  0  0
 19 53  1  1  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
> <External_ID>
AZ1504

> <First Sample Reg. Date>
4/28/05

> <SAU Gyr IC50 (µM)>
0.0189

> <SAU Gyr Ki (µM)>
0.0172

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
13.93

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1506
  -OEChem-02281814133D

 53 55  0     1  0  0  0  0  0999 V2000
   -0.4592   -4.6701    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    1.1393   -5.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    1.2669   -6.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.0375   -4.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -4.4686    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    2.2392   -6.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -2.5614    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    5.1935    2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    4.3220    3.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    2.3023   -2.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -5.3693    2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    2.7537    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.3817    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -1.0910    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405   -0.4556   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    1.3105   -0.5437 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8694    1.0284   -0.1253 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4061    2.7857   -7.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    4.3162    3.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -3.5777    1.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    2.7004   -5.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -1.2902    0.4622 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7288    1.2184   -1.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    3.0327    2.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    3.4282   -2.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -5.1121    2.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    3.5378    0.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -6.6290    2.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.4592    1.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -2.8487    1.4068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061    0.0671   -4.5919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    0.3781   -7.7469 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -5.6025    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176    5.1500    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    5.9588    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154    3.5787    3.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    0.6514    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    0.5213   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -1.4359   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -1.6853    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215   -0.6074    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -0.7639   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    2.3471   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    1.6019   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    3.6494   -7.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    3.1185   -6.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    2.0357   -8.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    4.4677    4.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    5.1008    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    3.4189   -4.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    0.3015   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    2.2942    3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -7.2574    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  9 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  2  0  0  0  0
 11 28  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 29  1  0  0  0  0
 19 24  1  0  0  0  0
  1 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <External_ID>
AZ1506

> <First Sample Reg. Date>
4/28/05

> <SAU Gyr IC50 (µM)>
0.569

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.92

> <Mean Human Prot binding (% free)>
7.4

> <Mean LogD>
-0.09

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1510
  -OEChem-02281814133D

 53 55  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7982   -2.3464    3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.8176   -3.1866    2.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369   -5.4187    2.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -6.9443    2.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -6.8393    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674   -3.5384    3.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7723   -2.5988    3.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9290   -1.7929    2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2405   -1.7318    3.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559   -2.2202    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -7.8195    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  2  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 26  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 28  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 22 29  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  1  0  0  0
 15 40  1  1  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <External_ID>
AZ1510

> <First Sample Reg. Date>
5/3/05

> <SAU Gyr IC50 (µM)>
0.01

> <SAU Gyr Ki (µM)>
0.00502

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
12.9

> <Mean Human Prot binding (% free)>
1.3

> <Mean LogD>
0.13

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1513
  -OEChem-02281814133D

 46 49  0     1  0  0  0  0  0999 V2000
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    3.7022    3.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    4.6927    3.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455    4.0413    1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560    5.6293    2.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    2.5037    3.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    1.7351    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093    3.2512    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4008    6.8841    3.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -7.7754   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326    5.2253    1.6399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    3.5841   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -6.8052   -1.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -6.3874   -2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014    4.7206    5.4992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    2.2078    4.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.8130    2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415    1.6026   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    7.7373    3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    7.1166    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326    6.8326    4.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -7.9358   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -8.0894   -3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -8.3572   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639    5.7250    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  9 22  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  2  0  0  0  0
 11 24  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
 18 25  1  0  0  0  0
  1 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  6  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <External_ID>
AZ1513

> <First Sample Reg. Date>
5/3/05

> <SAU Gyr IC50 (µM)>
0.166

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>18.83

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1518
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
   -2.0794    6.5234    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    5.5873    1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038    5.8529    3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    4.6511    3.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6697    4.3226    5.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -7.7754   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    7.2849    0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    3.6725    3.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -6.8052   -1.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -6.3874   -2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    7.3817    3.8074 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7465    4.0940    5.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667    3.4503    5.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    5.1520    5.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -7.9358   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -8.0894   -3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -8.3572   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    2.6887    3.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  3  0  0  0  0
  2  6  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  2  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  8 27  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 26  1  0  0  0  0
 17 25  1  0  0  0  0
  2 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  1  0  0  0
 15 37  1  1  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <External_ID>
AZ1518

> <First Sample Reg. Date>
5/10/05

> <SAU Gyr IC50 (µM)>
0.0449

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>18.79

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1519
  -OEChem-02281814133D

 46 48  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  3  0  0  0  0
  2  6  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  2  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  8 27  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 26  1  0  0  0  0
 17 26  1  0  0  0  0
  2 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  1  0  0  0
 15 37  1  1  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <External_ID>
AZ1519

> <First Sample Reg. Date>
5/10/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00176

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
18.87

> <Mean Human Prot binding (% free)>
4

> <Mean LogD>
-0.62

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1514
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
   -3.0570   -1.9541    3.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -1.1041   -5.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -2.1011   -6.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182   -1.6732   -4.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -0.7450    3.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -3.2493   -5.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -0.7971    2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -1.0592   -2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -0.3762    4.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -0.9376    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -1.5327    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    0.5734    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.0983   -0.7853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2412    1.1735   -0.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7185   -4.5899   -6.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    3.3206   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -1.9860    2.6626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -2.9775   -4.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -0.4695    1.1989 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.8056   -0.5516   -2.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -1.0156   -2.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    0.7516    4.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -1.4016    5.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530    0.4064    2.6010 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    2.4432   -1.5706 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    0.5000   -5.1078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -1.9094   -7.4280 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -2.8542    4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -0.4539    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -1.7457   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -2.1601    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -2.1817    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    1.3666    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    0.1353   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    0.5619   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    1.6992    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -4.6638   -6.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -5.3854   -5.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078   -4.8357   -6.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    4.1520   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    2.6394   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    3.7109   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -3.6383   -3.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895   -0.5669   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275   -1.1578    5.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 25  1  0  0  0  0
 16 25  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1514

> <First Sample Reg. Date>
5/4/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00406

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2893

> <Mean Human Prot binding (% free)>
1.5

> <Mean LogD>
0.72

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1520
  -OEChem-02281814133D

 52 55  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254   -5.7375    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -6.6470    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -4.3636    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -6.2100    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -3.8952    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -4.8286    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -7.1815    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -2.5681    1.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -6.9915    1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -8.3668    0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -3.9938    0.6065 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -6.0953    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -7.7105    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -3.6625    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -9.0299    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 12 23  2  0  0  0  0
 12 25  1  0  0  0  0
 12 31  1  0  0  0  0
 13 27  2  0  0  0  0
 13 29  1  0  0  0  0
 14 26  1  0  0  0  0
 14 28  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 30  1  0  0  0  0
 21 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  1  0  0  0
 19 43  1  1  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <External_ID>
AZ1520

> <First Sample Reg. Date>
5/10/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.11

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.76

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1521
  -OEChem-02281814133D

 49 51  0     1  0  0  0  0  0999 V2000
    1.8876    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -4.8529    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -3.6267    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -3.6751    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -4.8198    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -6.0288   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0751   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    7.2820    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -2.4971    1.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1183   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -6.1118   -1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -7.1026    0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086   -5.7670    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -3.5807   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -3.6478    2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    4.8696   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2574   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9887   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -7.9240   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  3  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 21  2  0  0  0  0
 10 23  1  0  0  0  0
 11 25  2  0  0  0  0
 11 27  1  0  0  0  0
 12 24  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 28  1  0  0  0  0
 19 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  1  0  0  0
 17 40  1  1  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 22 47  1  0  0  0  0
 24 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <External_ID>
AZ1521

> <First Sample Reg. Date>
5/10/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.001

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
19.15

> <Mean Human Prot binding (% free)>
1.1

> <Mean LogD>
-0.38

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1522
  -OEChem-02281814133D

 48 51  0     1  0  0  0  0  0999 V2000
   -2.0794    6.5234    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662   -5.3186   -2.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -6.2871   -2.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -3.9804   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    5.5873    1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -5.9461   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -3.6086   -1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -4.6000   -1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038    5.8529    3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    4.6511    3.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -6.9776   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6697    4.3226    5.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    7.2849    0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -2.3265   -1.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    3.6725    3.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -6.8090   -1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -8.1943   -1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -3.8786   -1.0618 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    7.3817    3.8074 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -5.6019   -3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -7.3211   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -3.2327   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7465    4.0940    5.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667    3.4503    5.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    5.1520    5.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    2.6887    3.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -8.8980   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 12 22  2  0  0  0  0
 12 24  1  0  0  0  0
 12 30  1  0  0  0  0
 13 26  2  0  0  0  0
 13 28  1  0  0  0  0
 14 25  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  1  0  0  0
 19 42  1  1  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <External_ID>
AZ1522

> <First Sample Reg. Date>
5/10/05

> <SAU Gyr IC50 (µM)>
0.00205

> <SAU Gyr Ki (µM)>
0.00381

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
17.32

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.61

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1523
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
   -2.0782    6.5236    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -4.5780   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -3.5684   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -3.3163   -2.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    5.5874    1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -4.6979   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034    5.8530    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    4.2314    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    4.6511    3.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -5.9999   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    3.4369    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6702    4.3225    5.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    7.2852    0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -2.1962   -2.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    3.6725    3.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -6.2194    0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    4.0124   -0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -6.9935   -0.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    7.3819    3.8078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -5.4389   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -3.6417    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -3.1692   -3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -0.1304   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -0.6079    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -2.1740   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.8711   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.4805   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.0857   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    1.6072   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    2.0307    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471    4.0942    5.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676    3.4500    5.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431    5.1518    5.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    2.6887    3.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.6774    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -7.8765   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  3  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 10 22  1  0  0  0  0
 11 24  2  0  0  0  0
 11 26  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  1  0  0  0
 17 39  1  1  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <External_ID>
AZ1523

> <First Sample Reg. Date>
5/10/05

> <SAU Gyr IC50 (µM)>
0.00598

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.71

> <Mean Human Prot binding (% free)>
0.4

> <Mean LogD>
-0.26

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1515
  -OEChem-02281814133D

 52 54  0     1  0  0  0  0  0999 V2000
   -0.4592   -4.6701    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    1.1393   -5.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    1.2669   -6.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.0375   -4.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -4.4686    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    2.2392   -6.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -2.5614    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    2.3023   -2.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -5.3693    2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    2.7537    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.3817    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -1.0910    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405   -0.4556   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    1.3105   -0.5437 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8694    1.0284   -0.1253 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4061    2.7857   -7.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    5.2859    3.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    4.3162    3.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -3.5777    1.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    2.7004   -5.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -1.2902    0.4622 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7288    1.2184   -1.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    3.0327    2.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    3.4282   -2.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -5.1121    2.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    3.5378    0.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -6.6290    2.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.4592    1.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -2.8487    1.4068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061    0.0671   -4.5919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    0.3781   -7.7469 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -5.6025    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    0.6514    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    0.5213   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -1.4359   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -1.6853    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215   -0.6074    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -0.7639   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    2.3471   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    1.6019   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    3.6494   -7.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    3.1185   -6.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    2.0357   -8.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    4.9252    3.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    5.4559    2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    6.2485    3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    4.6825    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    4.1596    4.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    3.4189   -4.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    0.3015   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    2.2942    3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -7.2574    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
  1 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <External_ID>
AZ1515

> <First Sample Reg. Date>
5/5/05

> <SAU Gyr IC50 (µM)>
0.182

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.55

> <Mean Human Prot binding (% free)>
10.6

> <Mean LogD>
-0.16

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1524
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -3.8571   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -5.9908   -1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1243   -2.7721   -2.4382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -5.0005   -2.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -6.7254   -1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -6.5286   -2.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -1.8481   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -2.8808   -2.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -7.4937   -2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 26  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  1  0  0  0
 15 37  1  1  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <External_ID>
AZ1524

> <First Sample Reg. Date>
5/17/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00207

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.105

> <Mean Human Prot binding (% free)>
1.4

> <Mean LogD>
0.7

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1517
  -OEChem-02281814133D

 62 65  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -4.2494    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -5.6248    6.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744   -5.8723    5.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -5.2387    5.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158   -4.6828    4.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -4.0674    4.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.0927   -4.3531    3.5535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -4.4190    1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -7.0050    0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -6.7633    1.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -4.8203    6.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -6.5226    6.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -6.7714    4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679   -6.0621    5.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -4.9815    6.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -6.1039    4.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1514   -4.9046    3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917   -3.7949    4.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -3.1619    4.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -3.8568    3.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -7.7428    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 33  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 32  1  0  0  0  0
 22 32  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  1  0  0  0
 20 53  1  1  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 24 60  1  0  0  0  0
 27 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <External_ID>
AZ1517

> <First Sample Reg. Date>
5/10/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00133

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
14.69

> <Mean Human Prot binding (% free)>
2.8

> <Mean LogD>
0.18

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1529
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.6457    3.7883    3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    4.9194    3.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    6.0192    3.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2402    7.4473    3.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470    5.5890    1.8667 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -6.8193   -1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -6.4058   -2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    4.8585    5.5437 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    2.7610    3.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    7.9707    3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    7.9658    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    7.5898    3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866    6.1826    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -7.3688   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1529

> <First Sample Reg. Date>
5/24/05

> <SAU Gyr IC50 (µM)>
0.0343

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>18.55

> <Mean Human Prot binding (% free)>
10.9

> <Mean LogD>
-0.61

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1526
  -OEChem-02281814133D

 54 56  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -3.8571   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -5.9908   -1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -8.2642   -2.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -3.1200   -2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -7.9139   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.2784   -3.0152   -1.8644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -4.7743   -3.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -6.7099   -1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -6.5115   -2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -8.0318   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -7.7106   -3.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -9.3291   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187   -3.7372   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165   -2.1283   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191   -3.5767   -3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -8.1487   -3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -8.4672   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399   -2.2451   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 28  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  1  0  0  0
 15 40  1  1  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <External_ID>
AZ1526

> <First Sample Reg. Date>
5/24/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.975

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1516
  -OEChem-02281814133D

 68 71  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -4.2494    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2579   -3.7249   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4302   -3.8479    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8120   -3.3873   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223   -4.8306    1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8345   -4.3736   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -8.4953    2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -8.1668    1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0549   -4.4617    1.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -4.3402    3.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -6.9895    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -6.7457    1.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.5426   -4.6706   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9301   -2.9523   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2903   -2.8613    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4497   -4.1740    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -3.3899   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5824   -2.3728   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404   -4.8661    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066   -5.8427    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -5.3779   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -4.0695   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816   -8.0488    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -8.1260    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -9.5792    2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -8.6163    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -8.5358    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  2  0  0  0  0
  7 27  1  0  0  0  0
  7 35  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  2  0  0  0  0
  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 32  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 28  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 34  1  0  0  0  0
 22 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 33  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  1  0  0  0
 20 55  1  1  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 26 67  1  0  0  0  0
 29 68  1  0  0  0  0
M  END
> <External_ID>
AZ1516

> <First Sample Reg. Date>
5/10/05

> <SAU Gyr IC50 (µM)>
0.0975

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
6.987

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1530
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
   -2.6457    3.7883    3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    4.9194    3.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    6.0192    3.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2402    7.4473    3.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -7.7754   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470    5.5890    1.8667 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -6.8052   -1.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -6.3874   -2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    4.8585    5.5437 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    2.7610    3.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    7.9707    3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    7.9658    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    7.5898    3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -7.9358   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -8.0894   -3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -8.3572   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866    6.1826    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 16 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <External_ID>
AZ1530

> <First Sample Reg. Date>
5/24/05

> <SAU Gyr IC50 (µM)>
<0.122

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>17.97

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1525
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
    4.0627    3.9436    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    4.5314    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    2.6579    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628   -2.7205   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -2.1217   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    3.5870    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -1.5145   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    1.6202    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -3.4996   -2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -0.5210   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -1.5532   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -0.1471    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    0.2780    0.4730 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0195    0.9114    0.8871 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7285    3.6392    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9894   -1.2991    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8030   -2.1592    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -1.4301    0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    2.4521    1.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.9256   -0.2845 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.4153    1.2545    0.3746 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.1662    2.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658   -3.8020   -2.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815   -3.9302   -3.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -1.2861   -0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -2.4100   -2.0691 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    4.7018    0.3231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    6.1137    0.1379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    2.2176   -0.2433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -1.0328   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.1547   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.0172   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -2.3494   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.8312    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    0.3340    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -0.4100    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    1.3960    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277    3.9922    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1931    2.6512    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850    4.3142    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6598   -0.6222   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8950   -0.9864    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3925   -2.3138    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2399   -3.1728    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387   -1.8435    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    1.5940    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    1.7206   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219   -4.4669   -4.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 27  1  0  0  0  0
  2  6  2  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 29  1  0  0  0  0
 16 25  1  0  0  0  0
 17 25  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <External_ID>
AZ1525

> <First Sample Reg. Date>
5/20/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0104

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2698

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.92

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1527
  -OEChem-02281814133D

 56 58  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -8.3325    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -8.7919    2.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -6.8983    1.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -5.3941    2.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -6.9055    1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370   -3.1510    2.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -8.1900    3.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -8.5849    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -8.7947    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -9.8777    3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220   -8.5194    3.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -6.3351    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -3.3757    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566   -8.5085    4.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8 25  2  0  0  0  0
  8 28  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  2  0  0  0  0
 10 24  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 30  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 29  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  1  0  0  0
 15 41  1  1  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <External_ID>
AZ1527

> <First Sample Reg. Date>
5/24/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00169

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>12.61

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
-0.45

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1528
  -OEChem-02281814133D

 56 58  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1805   -4.4092    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747   -3.7171    0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365   -2.5931    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3052   -4.0898    3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1956   -4.5629    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7136   -5.3838    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7919   -4.2815   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 30  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 29  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  1  0  0  0
 15 41  1  1  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <External_ID>
AZ1528

> <First Sample Reg. Date>
5/24/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.000725

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.686

> <Mean Human Prot binding (% free)>
6.4

> <Mean LogD>
0.55

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1534
  -OEChem-02281814133D

 49 51  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.5900   -6.9412    0.8505 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -5.2411    2.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -6.8958    1.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -3.3415    1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -6.4146    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307   -7.9541    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8194   -3.5675    2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  2  0  0  0  0
  8 26  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 21  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  0  0  0  0
 17 27  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <External_ID>
AZ1534

> <First Sample Reg. Date>
5/31/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
16.79

> <Mean Human Prot binding (% free)>
0.5

> <Mean LogD>
-0.63

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1532
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -3.8571   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -5.9908   -1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920   -8.0574   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -6.6414   -2.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -4.9617   -2.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757   -6.6458   -1.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -2.7250   -2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -8.2499   -3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -8.4227   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -8.6082   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -6.0949   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205   -2.8819   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  2  0  0  0  0
  8 26  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  2  0  0  0  0
 10 22  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 27  1  0  0  0  0
 17 22  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <External_ID>
AZ1532

> <First Sample Reg. Date>
5/31/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>16.72

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
-0.16

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1533
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -3.8571   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -5.9908   -1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -3.1200   -2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.2784   -3.0152   -1.8644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -4.7743   -3.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -6.7254   -1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -6.5286   -2.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187   -3.7372   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165   -2.1283   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191   -3.5767   -3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399   -2.2451   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -7.4937   -2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  2  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  0  0  0  0
 17 21  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <External_ID>
AZ1533

> <First Sample Reg. Date>
5/31/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00167

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.5227

> <Mean Human Prot binding (% free)>
0.4

> <Mean LogD>
1.33

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1540
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    4.3591    3.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2282    3.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    5.6049    2.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7905    6.4904    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    4.9927    1.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -6.8193   -1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -6.4058   -2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    3.6154    3.9496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    5.7630    5.6697 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    7.5340    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    6.1878    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    6.4762    4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    5.0868    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -7.3688   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1540

> <First Sample Reg. Date>
6/7/05

> <SAU Gyr IC50 (µM)>
0.00505

> <SAU Gyr Ki (µM)>
<0.00193

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
8.589

> <Mean Human Prot binding (% free)>
2.9

> <Mean LogD>
0.33

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1535
  -OEChem-02281814133D

 49 51  0     1  0  0  0  0  0999 V2000
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -7.8823   -3.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -5.2549   -4.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -6.4763   -2.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -6.7644   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -5.6573   -3.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4672    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -8.1456   -4.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -8.5000   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -8.0981   -3.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -4.6178   -5.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -4.7109   -4.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -6.1441   -5.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  2  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 26  1  0  0  0  0
 16 22  1  0  0  0  0
 17 25  1  0  0  0  0
 22 25  1  0  0  0  0
  1 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <External_ID>
AZ1535

> <First Sample Reg. Date>
5/31/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0103

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.153

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1539
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    4.3591    3.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2282    3.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    5.6049    2.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7905    6.4904    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -7.7754   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    4.9927    1.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -6.8052   -1.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -6.3874   -2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    3.6154    3.9496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    5.7630    5.6697 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    7.5340    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    6.1878    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    6.4762    4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -7.9358   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -8.0894   -3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -8.3572   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    5.0868    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 16 23  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <External_ID>
AZ1539

> <First Sample Reg. Date>
6/7/05

> <SAU Gyr IC50 (µM)>
0.0427

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>16.68

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1531
  -OEChem-02281814133D

 58 61  0     1  0  0  0  0  0999 V2000
   -4.1254   -5.7375    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -6.6470    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -4.3636    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -6.2100    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -3.8952    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -4.8286    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -7.1815    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.9349   -4.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.8084   -3.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -2.5681    1.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -7.0354    0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -8.3109    1.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.5798   -3.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -3.9938    0.6065 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -6.0953    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -7.7105    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -3.6625    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -2.0050   -4.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.3611   -5.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.7052   -4.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.5498   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.1909   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    1.3680   -3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.0406   -3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -8.9729    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 33  1  0  0  0  0
  8 10  2  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 11 32  1  0  0  0  0
 12 27  2  0  0  0  0
 12 29  1  0  0  0  0
 13 26  1  0  0  0  0
 13 28  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  1  0  0  0
 18 45  1  1  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <External_ID>
AZ1531

> <First Sample Reg. Date>
5/24/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.0013

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.948

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
1.47

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1536
  -OEChem-02281814133D

 49 51  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -3.3556    2.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -6.9638    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -6.8148    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9939   -4.0005    3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -5.3268    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584   -7.7949    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711   -3.2467    3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 19  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  0  0  0  0
 17 27  1  0  0  0  0
 19 26  1  0  0  0  0
  8 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  1  0  0  0
 15 39  1  1  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <External_ID>
AZ1536

> <First Sample Reg. Date>
6/3/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00246

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>16.79

> <Mean Human Prot binding (% free)>
2.2

> <Mean LogD>
0.27

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1542
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
    1.9593   -4.5875   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    4.3591    3.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2282    3.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -3.6107   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    5.6049    2.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -3.8675   -2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7905    6.4904    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3281   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    4.9927    1.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -4.9770   -2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -2.7416   -2.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -3.8831   -1.0629 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    3.6154    3.9496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    5.7630    5.6697 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -5.6481   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    7.5340    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    6.1878    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    6.4762    4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    5.0868    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266   -2.9064   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1542

> <First Sample Reg. Date>
6/7/05

> <SAU Gyr IC50 (µM)>
0.00239

> <SAU Gyr Ki (µM)>
0.000923

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.147

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.38

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1537
  -OEChem-02281814133D

 55 57  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -8.5415    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -8.1895    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.8444   -3.2065    2.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -5.4299    2.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -6.9732    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -6.7661    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -8.1856    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -8.0973    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -9.6254    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -8.5482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -8.6334    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -2.2473    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7607   -3.3854    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 28  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  1  0  0  0
 15 40  1  1  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <External_ID>
AZ1537

> <First Sample Reg. Date>
6/3/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.003

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.983

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1541
  -OEChem-02281814133D

 47 49  0     1  0  0  0  0  0999 V2000
    1.9593   -4.5875   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    4.3591    3.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2282    3.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -3.6107   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    5.6049    2.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -3.8675   -2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7905    6.4904    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -1.4860   -2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508   -2.8509   -2.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3281   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    4.9927    1.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -4.9882   -2.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -2.7244   -2.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -3.8831   -1.0629 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    3.6154    3.9496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    5.7630    5.6697 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -5.6481   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    7.5340    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    6.1878    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    6.4762    4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -0.7933   -3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -1.0714   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -1.5558   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -3.5388   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294   -3.2633   -3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    5.0868    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
  1 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <External_ID>
AZ1541

> <First Sample Reg. Date>
6/7/05

> <SAU Gyr IC50 (µM)>
0.0196

> <SAU Gyr Ki (µM)>
0.0105

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.05

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1546
  -OEChem-02281814133D

 48 51  0     1  0  0  0  0  0999 V2000
   -4.1254   -5.7375    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -6.6470    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -4.3636    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -6.2100    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -3.8952    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -4.8286    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -7.1815    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -2.5681    1.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -6.9915    1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -8.3668    0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -3.9938    0.6065 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -6.0953    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -7.7105    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -3.6625    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -9.0299    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    0.7239   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  2  0  0  0  0
 11 22  1  0  0  0  0
 11 28  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 23  1  0  0  0  0
 13 25  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  1  0  0  0
 18 41  1  1  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <External_ID>
AZ1546

> <First Sample Reg. Date>
6/9/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00126

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
17.04

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.97

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1538
  -OEChem-02281814133D

 52 54  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9851   -4.1132    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -2.6114    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -4.1574    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  2  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 26  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 28  1  0  0  0  0
 17 22  1  0  0  0  0
 18 28  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  1  0  0  0
 15 39  1  1  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <External_ID>
AZ1538

> <First Sample Reg. Date>
6/3/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.079

> <Mean Human Prot binding (% free)>
1.3

> <Mean LogD>
1.37

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1543
  -OEChem-02281814133D

 53 55  0     1  0  0  0  0  0999 V2000
    2.6505   -4.5780   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -3.5684   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -3.3163   -2.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -4.6979   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    4.3589    3.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    5.2281    3.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    4.2314    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132    5.6052    2.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -5.9999   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    3.4369    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7898    6.4910    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -7.3649    2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -7.0645    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691   -7.1381    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -2.1962   -2.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    4.9931    1.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -7.0551   -0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    4.0124   -0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -5.9172    0.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    3.6147    3.9501 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    5.7626    5.6700 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -5.4389   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -3.6417    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -3.1692   -3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -0.1304   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -0.6079    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -2.1740   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.8711   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.4805   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.0857   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    1.6072   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    2.0307    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    7.5346    2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950    6.1887    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341    6.4768    4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -6.5693    3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -8.3241    2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -7.4094    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554   -6.2618    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -8.0123    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   -6.8944    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -7.9490    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    5.0875    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.6774    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 25  2  0  0  0  0
 10 27  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <External_ID>
AZ1543

> <First Sample Reg. Date>
6/7/05

> <SAU Gyr IC50 (µM)>
0.21

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.94

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1545
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
   -1.7611    4.3591    3.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2282    3.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.5892   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -3.6124   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    5.6049    2.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -5.9909   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7905    6.4904    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -4.6345   -1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -3.8175   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    4.9927    1.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -6.6316   -2.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -6.6472   -1.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -4.4236   -1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.8835   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    3.6154    3.9496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    5.7630    5.6697 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    7.5340    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    6.1878    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    6.4762    4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -5.0986   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705   -3.6779   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047   -5.2977   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -4.4702   -3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -2.8660   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    5.0868    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -7.6132   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 26  1  0  0  0  0
 16 25  1  0  0  0  0
 17 25  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <External_ID>
AZ1545

> <First Sample Reg. Date>
6/7/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00243

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.846

> <Mean Human Prot binding (% free)>
0.4

> <Mean LogD>
0.41

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1549
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
    2.6505   -4.5780   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -3.5684   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458    3.7883    3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -3.3163   -2.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -4.6979   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    4.9194    3.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    4.2314    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    6.0193    3.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -5.9999   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    3.4369    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2393    7.4475    3.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -2.1962   -2.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    5.5891    1.8671 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -6.2194    0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    4.0124   -0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -6.9935   -0.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    4.8584    5.5436 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -5.4389   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -3.6417    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    2.7609    3.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -3.1692   -3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -0.1304   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -0.6079    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -2.1740   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.8711   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.4805   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.0857   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    1.6072   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    2.0307    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    7.9705    3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655    7.9661    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241    7.5901    3.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    6.1828    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.6774    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -7.8765   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  1  0  0  0
 16 38  1  1  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <External_ID>
AZ1549

> <First Sample Reg. Date>
6/14/05

> <SAU Gyr IC50 (µM)>
0.0213

> <SAU Gyr Ki (µM)>
0.0184

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>18.81

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
-0.33

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1544
  -OEChem-02281814133D

 51 53  0     1  0  0  0  0  0999 V2000
   -1.7611    4.3591    3.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2282    3.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.5892   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -3.6124   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    5.6049    2.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -5.9909   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7905    6.4904    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -8.0460   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -4.6345   -1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -3.8175   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    4.9927    1.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -6.6148   -2.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -6.6315   -1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -4.4236   -1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.8835   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    3.6154    3.9496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    5.7630    5.6697 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    7.5340    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    6.1878    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    6.4762    4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -8.4075   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -8.5431   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -8.2582   -2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -5.0986   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705   -3.6779   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047   -5.2977   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -4.4702   -3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -2.8660   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    5.0868    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 27  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <External_ID>
AZ1544

> <First Sample Reg. Date>
6/7/05

> <SAU Gyr IC50 (µM)>
0.038

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.636

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1547
  -OEChem-02281814133D

 54 56  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -8.6238    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -8.2298    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -6.9443    1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -6.8027    0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -4.2429    3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -3.4522    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -5.1747    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -8.2774   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -8.1985    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -9.7116    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -8.5792    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -8.6548    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 27  1  0  0  0  0
 17 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 26  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <External_ID>
AZ1547

> <First Sample Reg. Date>
6/13/05

> <SAU Gyr IC50 (µM)>
0.623

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>16.83

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1550
  -OEChem-02281814133D

 50 52  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.8444   -3.2065    2.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -6.9706    0.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -5.4299    2.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -6.8693    2.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -2.2473    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7607   -3.3854    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -6.4645   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -7.9851    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  2  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 22  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 27  1  0  0  0  0
 17 27  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <External_ID>
AZ1550

> <First Sample Reg. Date>
6/20/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00221

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.104

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1548
  -OEChem-02281814133D

 50 52  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.5892   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -3.6124   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -5.9909   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2945   -3.8175   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -8.5342   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -8.0460   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -6.6148   -2.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -6.6315   -1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.8835   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -3.7127   -3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -3.0934   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -4.8175   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -8.3270   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873   -8.0487   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -9.6119   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -8.2562   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -8.5315   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <External_ID>
AZ1548

> <First Sample Reg. Date>
6/13/05

> <SAU Gyr IC50 (µM)>
0.0678

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>17.27

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1557
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.5892   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -3.6124   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -5.9909   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2945   -3.8175   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -6.6316   -2.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -6.6472   -1.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.8835   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -3.7127   -3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -3.0934   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -4.8175   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -7.6132   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 26  1  0  0  0  0
  2  6  2  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <External_ID>
AZ1557

> <First Sample Reg. Date>
6/28/05

> <SAU Gyr IC50 (µM)>
0.00176

> <SAU Gyr Ki (µM)>
0.00151

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2986

> <Mean Human Prot binding (% free)>
0.2

> <Mean LogD>
1

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1553
  -OEChem-02281814133D

 52 54  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8951   -2.9097    3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209   -3.3230    2.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -6.9638    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -6.8148    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720   -3.9320    2.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021   -5.3169    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8034   -3.3601    3.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1350   -2.3201    2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4426   -2.2613    4.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584   -7.7949    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 20  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 27  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 20 28  1  0  0  0  0
  8 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  1  0  0  0
 15 40  1  1  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <External_ID>
AZ1553

> <First Sample Reg. Date>
6/27/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00218

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.039

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.76

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1551
  -OEChem-02281814133D

 58 60  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -8.6131    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8951   -2.9097    3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -8.2244    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209   -3.3230    2.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -6.9478    1.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -6.7978    0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720   -3.9320    2.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021   -5.3169    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -8.2658   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -8.1850    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -9.7004    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8034   -3.3601    3.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1350   -2.3201    2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4426   -2.2613    4.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -8.5747    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -8.6523    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  2  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  8 22  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 29  1  0  0  0  0
 17 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 28  1  0  0  0  0
 22 30  1  0  0  0  0
  8 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  1  0  0  0
 15 42  1  1  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <External_ID>
AZ1551

> <First Sample Reg. Date>
6/27/05

> <SAU Gyr IC50 (µM)>
0.0463

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.716

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1554
  -OEChem-02281814133D

 54 56  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856   -8.4850    2.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -8.1619    1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -6.9935    0.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -6.7413    1.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -4.9579    1.3176 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256   -3.0684    2.3986 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929   -8.0376    3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889   -8.1129    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -9.5683    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -8.6121    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -8.5336    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -4.7499    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 26  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  1  0  0  0
 14 40  1  1  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <External_ID>
AZ1554

> <First Sample Reg. Date>
6/27/05

> <SAU Gyr IC50 (µM)>
0.0709

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.64

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1556
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -7.0089    0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -6.7590    1.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -4.9579    1.3176 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256   -3.0684    2.3986 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -4.7499    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -7.7384    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <External_ID>
AZ1556

> <First Sample Reg. Date>
6/27/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.0018

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.138

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.52

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1561
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -6.9604    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -6.8197    0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -4.2429    3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -3.4522    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -5.1747    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -7.7997    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 27  1  0  0  0  0
  2  6  2  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 17 25  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <External_ID>
AZ1561

> <First Sample Reg. Date>
7/6/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00109

> <Sau516 MIC (µg/ml)>
0.031

> <Sau516  MIC (µM)>
0.06849

> <Mean Human Prot binding (% free)>
1.767

> <Mean LogD>
1.23

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1555
  -OEChem-02281814133D

 61 64  0     1  0  0  0  0  0999 V2000
   12.2484   -5.9377   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569   -6.8590    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960   -5.6710    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -2.1424   -2.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -1.0500   -2.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900   -7.1275    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -2.5583   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3210   -4.7737    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -2.2510   -2.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995   -5.1361   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204   -4.2999   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    0.6422   -4.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    1.6466   -4.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   -2.2828   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    0.8230   -6.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    1.8027   -6.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -4.2715    0.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1130   -3.1090   -0.8105 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8408   -8.0061    2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107   -2.6233   -2.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    0.3271   -2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -1.2865   -1.8453 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0165   -6.4000    1.8723 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480   -3.1494   -1.0037 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.7548    0.4897   -4.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317   -5.0652    0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781   -3.8346    1.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -1.3251   -3.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    1.9578   -6.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -3.5211   -2.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -3.6132   -2.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -3.5276   -1.7956 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0221   -5.2879   -1.8460 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4513   -7.5115   -0.9344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7144   -5.9376    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113   -5.6300   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -4.9376   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089   -3.9462    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -0.2449   -4.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    1.5133   -4.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5597   -4.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    1.5082   -4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -1.7442    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712   -1.5413   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.9970   -6.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.0678   -6.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    0.9453   -6.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    2.6983   -6.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9417   -3.8666    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640   -2.4629   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6698   -7.4620    2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1991   -8.4145    3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2706   -8.8786    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0699   -3.0383   -3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8616   -2.2911   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2268   -1.7737   -3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    0.6383   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    1.0679   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6622   -6.4016    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826   -5.8224   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -3.6066   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 32  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 29  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 31  1  0  0  0  0
 20 31  1  0  0  0  0
 21 25  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  1  0  0  0
 18 50  1  1  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 23 59  1  0  0  0  0
 26 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <External_ID>
AZ1555

> <First Sample Reg. Date>
6/27/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00676

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.756

> <Mean Human Prot binding (% free)>
5.7

> <Mean LogD>
1.4

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1552
  -OEChem-02281814133D

 67 70  0     1  0  0  0  0  0999 V2000
   12.2484   -5.9377   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569   -6.8590    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960   -5.6710    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -2.1424   -2.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -1.0500   -2.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900   -7.1275    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -2.5583   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3210   -4.7737    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -2.2510   -2.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995   -5.1361   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204   -4.2999   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    0.1706   -4.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    1.8574   -4.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   -2.2828   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    0.3596   -6.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    2.0058   -6.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -4.2715    0.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1130   -3.1090   -0.8105 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8408   -8.0061    2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    0.3798   -4.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107   -2.6233   -2.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    0.3271   -2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -1.0288   -3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -1.2865   -1.8453 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0165   -6.4000    1.8723 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480   -3.1494   -1.0037 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.7548    0.4897   -4.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317   -5.0652    0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781   -3.8346    1.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   -3.3035   -2.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    1.6985   -6.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -1.0493   -3.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -3.6132   -2.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -3.5276   -1.7956 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0221   -5.2879   -1.8460 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4513   -7.5115   -0.9344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7144   -5.9376    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113   -5.6300   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -4.9376   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089   -3.9462    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -0.8669   -4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    0.8240   -4.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    2.5812   -4.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    2.0771   -4.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -1.7442    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712   -1.5413   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    0.1807   -6.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -0.3419   -6.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    1.3603   -6.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    3.0395   -6.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9417   -3.8666    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640   -2.4629   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6698   -7.4620    2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1991   -8.4145    3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2706   -8.8786    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.0765   -3.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.7131   -4.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    0.4210   -4.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0699   -3.0383   -3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8616   -2.2911   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2268   -1.7737   -3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    0.6383   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    1.0679   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -1.7206   -4.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -1.3599   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6622   -6.4016    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826   -5.8224   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2 36  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 34  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 34  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 31  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 33  1  0  0  0  0
 20 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 27  1  0  0  0  0
 23 32  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  1  0  0  0
 18 52  1  1  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 25 66  1  0  0  0  0
 28 67  1  0  0  0  0
M  END
> <External_ID>
AZ1552

> <First Sample Reg. Date>
6/27/05

> <SAU Gyr IC50 (µM)>
0.0768

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>14.27

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1560
  -OEChem-02281814133D

 47 49  0     1  0  0  0  0  0999 V2000
   -1.2835   -4.4579    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    3.4183    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    3.8500    2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    3.5327    1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -5.1040    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    4.2150    3.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -2.6969    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    3.2111    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -6.4958    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    0.9794    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -0.3247    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -1.0018   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    1.4390   -0.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3341    0.3035   -1.1485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5372    4.7344    5.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -0.2651   -3.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -3.0777    1.9522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    4.0176    3.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -1.3608    0.4517 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.9704    1.9003    0.6429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544    4.0998    0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -7.0125   -0.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    0.3458   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    2.1402   -2.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -7.2998    1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -3.9461   -0.2057 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.7620   -2.1590 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    2.8632    0.1859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    3.9041    2.9419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -4.9485    2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    0.8262   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    1.7559    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -0.1580    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -0.6545    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -1.7985   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -0.9152    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    2.3104   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    0.1207   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    5.8357    5.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    4.4331    5.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    4.3562    5.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -0.0494   -4.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553   -1.3088   -3.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -0.0340   -4.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    4.2008    3.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.2354    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -8.2607    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 27  1  0  0  0  0
 16 27  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  2  0  0  0  0
  1 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <External_ID>
AZ1560

> <First Sample Reg. Date>
7/5/05

> <SAU Gyr IC50 (µM)>
0.049

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>16.62

> <Mean Human Prot binding (% free)>
13

> <Mean LogD>
-1.13

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1558
  -OEChem-02281814133D

 68 70  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -8.6238    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1883   -5.5567    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405   -6.0527    2.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8285   -3.7257    2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -8.2298    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390   -5.0073    1.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468   -4.7051    1.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -6.9443    1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -6.8027    0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -8.2774   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -8.1985    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -9.7116    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3467   -4.8258   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7917   -6.4720    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1716   -5.7891    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640   -5.6820    3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5986   -6.9720    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9914   -6.3157    3.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686   -3.3104    3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9769   -2.9576    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978   -3.9197    2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -4.9673    2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   -3.3196    2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -8.5792    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -8.6548    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -4.0064    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 33  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 33  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 32  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 28  1  0  0  0  0
 22 31  1  0  0  0  0
 23 28  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  1  0  0  0
 14 43  1  1  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 25 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
M  END
> <External_ID>
AZ1558

> <First Sample Reg. Date>
7/1/05

> <SAU Gyr IC50 (µM)>
0.268

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>14.64

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1559
  -OEChem-02281814133D

 62 64  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1883   -5.5567    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405   -6.0527    2.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8285   -3.7257    2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390   -5.0073    1.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468   -4.7051    1.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -6.9604    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -6.8197    0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3467   -4.8258   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7917   -6.4720    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1716   -5.7891    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640   -5.6820    3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5986   -6.9720    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9914   -6.3157    3.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686   -3.3104    3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9769   -2.9576    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978   -3.9197    2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -4.9673    2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   -3.3196    2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -4.0064    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -7.7997    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 30  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 26  1  0  0  0  0
 21 26  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  1  0  0  0
 14 41  1  1  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 23 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 29 62  1  0  0  0  0
M  END
> <External_ID>
AZ1559

> <First Sample Reg. Date>
7/1/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0045

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.43

> <Mean Human Prot binding (% free)>
15.3

> <Mean LogD>
2.15

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1562
  -OEChem-02281814133D

 65 67  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -8.5415    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0236   -4.4568   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -8.1895    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1805   -4.4092    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -6.9732    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -6.7661    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747   -3.7171    0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -8.1856    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -8.0973    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -9.6254    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0754   -3.8967   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0303   -4.6367   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5270   -5.4137   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365   -2.5931    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3052   -4.0898    3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -8.5482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -8.6334    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1956   -4.5629    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7136   -5.3838    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 34  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 32  1  0  0  0  0
 17 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 31  1  0  0  0  0
 22 33  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  1  0  0  0
 15 44  1  1  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 24 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
M  END
> <External_ID>
AZ1562

> <First Sample Reg. Date>
7/11/05

> <SAU Gyr IC50 (µM)>
0.0114

> <SAU Gyr Ki (µM)>
0.0116

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.556

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1564
  -OEChem-02281814133D

 59 61  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -4.2604    5.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5122   -2.1931    3.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -3.5355    3.6990 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5539   -3.3235    3.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -5.3301    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -6.9443    2.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -6.8393    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536   -1.5670    2.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -3.6545    5.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -5.2186    4.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203   -4.4700    5.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4790   -2.3354    4.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993   -1.5215    4.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432   -4.1604    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.4829    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -7.8195    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1909   -0.7218    2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 24  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  1  0  0  0
 15 42  1  1  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <External_ID>
AZ1564

> <First Sample Reg. Date>
7/11/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00133

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.742

> <Mean Human Prot binding (% free)>
4.3

> <Mean LogD>
0.77

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1563
  -OEChem-02281814133D

 65 67  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -8.5415    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4921   -2.8969    3.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -8.1895    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3938   -3.0065    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -6.9732    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2765   -3.6906    0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -6.7661    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -8.1856    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -8.0973    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -9.6254    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3316   -1.8174    3.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560   -3.2946    4.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4856   -3.0566    4.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -8.5482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -8.6334    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4149   -3.1535    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2326   -1.9372    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431   -4.6534    2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9352   -3.3001   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 34  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 33  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 26  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  1  0  0  0
 15 44  1  1  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 31 65  1  0  0  0  0
M  END
> <External_ID>
AZ1563

> <First Sample Reg. Date>
7/11/05

> <SAU Gyr IC50 (µM)>
0.0158

> <SAU Gyr Ki (µM)>
0.0144

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.556

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1566
  -OEChem-02281814133D

 59 61  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806  -10.3108    3.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -8.3325    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -8.8012    2.9979 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -6.8983    1.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -5.3941    2.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -6.9055    1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370   -3.1510    2.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -8.1721    3.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823  -10.6331    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496  -10.6403    4.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787  -10.8256    2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -8.5907    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -8.8012    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -8.5063    3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -6.3351    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -3.3757    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -8.4766    4.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8 26  2  0  0  0  0
  8 29  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  2  0  0  0  0
 10 25  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 30  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  1  0  0  0
 15 42  1  1  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <External_ID>
AZ1566

> <First Sample Reg. Date>
7/11/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.000978

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>14.97

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
-0.52

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1565
  -OEChem-02281814133D

 59 61  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0236   -4.4568   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1805   -4.4092    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747   -3.7171    0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0754   -3.8967   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0303   -4.6367   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5270   -5.4137   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365   -2.5931    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3052   -4.0898    3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1956   -4.5629    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7136   -5.3838    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 30  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 31  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  1  0  0  0
 15 42  1  1  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 22 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <External_ID>
AZ1565

> <First Sample Reg. Date>
7/11/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00124

> <Sau516 MIC (µg/ml)>
NV

> <Sau516  MIC (µM)>
NV

> <Mean Human Prot binding (% free)>
1.9

> <Mean LogD>
1.18

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1567
  -OEChem-02281814133D

 59 61  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6084   -4.6400    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907   -4.4137    1.4167 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2571   -3.7181    0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1206   -3.6911    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1947   -5.2214    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5947   -5.2159    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8432   -2.5953    2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3119   -4.0774    3.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018   -5.3784    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7620   -4.2833   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 30  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  1  0  0  0
 15 42  1  1  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <External_ID>
AZ1567

> <First Sample Reg. Date>
7/11/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00122

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.742

> <Mean Human Prot binding (% free)>
3.8

> <Mean LogD>
0.93

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1574
  -OEChem-02281814133D

 42 44  0     1  0  0  0  0  0999 V2000
   -0.6726   -4.5957    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    1.0014   -5.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.0658   -6.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.8833   -4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -4.3152    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.9850   -6.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -2.4996    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.1952   -2.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -5.1475    2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.3026    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -1.1497    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -0.3938   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.2626   -0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8162    1.0699   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3839    2.4555   -7.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -3.5559    1.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    2.4753   -5.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.2630    0.5023 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7478    1.1246   -2.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    3.3462   -2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -4.8198    2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -6.4240    2.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.5464    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -2.6858    1.5326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.0102   -4.5656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    0.1686   -7.7541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -5.5508    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.5993    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    0.3776   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.5285   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.7623    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.4804    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -0.7253   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    2.2902   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    1.6635   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    3.3297   -8.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    2.7460   -7.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    1.6739   -8.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.1670   -4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.1882   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -7.0058    3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    2.4702    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  6  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <External_ID>
AZ1574

> <First Sample Reg. Date>
8/1/05

> <SAU Gyr IC50 (µM)>
0.394

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.08

> <Mean Human Prot binding (% free)>
6.4

> <Mean LogD>
-0.71

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1569
  -OEChem-02281814133D

 45 47  0     1  0  0  0  0  0999 V2000
   -0.6726   -4.5957    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    1.0014   -5.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.0658   -6.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.8833   -4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -4.3152    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.9850   -6.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -2.4996    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.1952   -2.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -5.1475    2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.3026    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -1.1497    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -0.3938   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.2626   -0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8162    1.0699   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3839    2.4555   -7.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -7.3586    3.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -3.5559    1.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    2.4753   -5.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.2630    0.5023 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7478    1.1246   -2.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    3.3462   -2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -4.7997    2.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.5464    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -6.4249    2.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -2.6858    1.5326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.0102   -4.5656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    0.1686   -7.7541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -5.5508    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.5993    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    0.3776   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.5285   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.7623    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.4804    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -0.7253   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    2.2902   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    1.6635   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    3.3297   -8.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    2.7460   -7.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    1.6739   -8.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -8.3194    3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400   -7.4805    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528   -6.9748    4.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.1670   -4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.1882   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    2.4702    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  6  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <External_ID>
AZ1569

> <First Sample Reg. Date>
7/21/05

> <SAU Gyr IC50 (µM)>
0.914

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>18.46

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1568
  -OEChem-02281814133D

 63 66  0     1  0  0  0  0  0999 V2000
  -13.7572   -0.5007    3.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0804   -0.4317    4.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9145   -0.6396    4.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    2.5167    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    1.1888    1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0059   -0.5303    5.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121    1.3947    2.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4335   -0.7557    4.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    3.4624    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    0.1108   -3.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632    0.3959   -3.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904    0.7720   -2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7624    1.7554    4.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.0330   -1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    0.3974   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2368    1.7855    4.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2609   -0.2947    2.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2930    0.3254    4.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7895   -0.3400    2.7579 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.0575   -0.5177    6.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3210   -0.5092    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    0.4107    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478    0.5436    1.6872 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6845   -0.6561    5.7916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7677    1.0796    2.8691 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5562    0.7313   -0.8735 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7345    0.3024    4.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9176   -1.7614    5.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    3.2528    0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    4.7074    1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3342    0.3291    1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001    2.9878    2.5149 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3080   -0.4251    1.9358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -16.4972   -0.2574    3.1514 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -0.9727   -3.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    0.4734   -4.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    1.4593   -3.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -0.1709   -3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    0.4722   -3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    1.8621   -3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0852    2.2104    5.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1864    2.3746    3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060    0.3212   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -1.0530   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -0.6710   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    0.9521   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9059    2.8315    4.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039    1.3177    4.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225   -0.9477    3.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9438   -0.6633    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9383   -0.2513    4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1298   -1.3811    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4209   -1.5371    6.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6971   -0.0884    7.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9264    0.0928    6.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7428    0.0295   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9059   -1.4104    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2889   -0.7893    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594    0.5881    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.6770    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3317   -0.7461    6.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2337    1.0724    3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    5.3662    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 32  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  2  0  0  0  0
  9 29  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 26  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 31  1  0  0  0  0
 21 31  1  0  0  0  0
 22 26  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  1  0  0  0
 19 52  1  1  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  0  0  0  0
 27 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <External_ID>
AZ1568

> <First Sample Reg. Date>
7/19/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00761

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
15.08

> <Mean Human Prot binding (% free)>
5

> <Mean LogD>
2.04

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1575
  -OEChem-02281814133D

 48 50  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8969    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8164    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -4.2432    2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -6.2918    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5702    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712   -5.3960    2.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380   -3.1533    2.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9981    0.6060 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -6.7329    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -6.7049    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -6.6564    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123   -3.3792    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 27  1  0  0  0  0
  2  5  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 17 25  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <External_ID>
AZ1575

> <First Sample Reg. Date>
8/1/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00158

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2906

> <Mean Human Prot binding (% free)>
0.7

> <Mean LogD>
1.18

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1571
  -OEChem-02281814133D

 59 61  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983   -2.1868    3.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946   -4.2518    5.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -3.5355    3.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5539   -3.3235    3.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -5.3301    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -6.9443    2.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -6.8393    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3743   -5.6367    4.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951   -1.5438    4.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873   -2.3023    4.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6361   -1.6685    2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -3.8558    5.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -4.1489    5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432   -4.1604    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.4829    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -7.8195    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -6.0522    5.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 24  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  1  0  0  0
 15 42  1  1  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  6  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <External_ID>
AZ1571

> <First Sample Reg. Date>
7/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0013

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.871

> <Mean Human Prot binding (% free)>
3.2

> <Mean LogD>
0.8

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1570
  -OEChem-02281814133D

 61 64  0     1  0  0  0  0  0999 V2000
   -3.3000    7.7880  -13.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    8.2062  -14.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    8.0176  -12.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    1.8417   -4.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    2.9868   -3.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    8.6786  -14.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    3.5864   -6.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    7.7556  -11.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    0.6382   -3.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    4.6072   -9.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    2.1876   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    4.1685   -8.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    2.7616   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    5.6869   -7.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055    2.9098   -3.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    6.0298   -9.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3398    2.4983   -2.2839 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1817    6.1408   -8.5073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5039    9.2359  -16.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    5.7655   -8.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    3.2303   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    3.9885   -4.8791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    8.5588  -13.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    4.3513   -7.2131 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.9799    2.5162   -2.2340 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5409    6.4388  -10.8630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    8.6924  -10.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    0.3819   -2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -0.2930   -4.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2598    3.5804   -2.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    5.3296   -8.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    2.0144   -6.0857 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6145    7.1254  -12.2773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    8.1342  -15.5418 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3108    4.5451  -10.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    3.9098   -9.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798    1.1006   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510    2.6130   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    3.1154   -8.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    4.7507   -7.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    3.8329   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    2.2547   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    6.4011   -6.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    5.6593   -6.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    2.3838   -4.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    3.9885   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    6.7237   -9.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8419    1.6267   -2.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    7.1738   -8.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   10.3293  -16.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    9.0258  -16.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    8.8056  -16.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194    5.1270   -8.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    6.8035   -8.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    5.6969   -7.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    2.9201   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    4.2995   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    8.8276  -13.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    5.7283  -11.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -1.1258   -4.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5505    3.7338   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 32  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 31  1  0  0  0  0
 21 25  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  1  0  0  0
 17 48  1  0  0  0  0
 18 49  1  1  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 58  1  0  0  0  0
 26 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <External_ID>
AZ1570

> <First Sample Reg. Date>
7/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.02

> <Mean Human Prot binding (% free)>
10.6

> <Mean LogD>
1.33

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1578
  -OEChem-02281814133D

 48 51  0     0  0  0  0  0  0999 V2000
    2.6507   -5.1392   -3.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    4.2366    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    5.5441    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    4.1118    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -5.7344   -2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    6.1859    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    3.0546   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -7.1123   -2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    3.2642    1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    2.0073    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    1.2912    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    7.5370    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -3.7585   -3.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    5.3231    0.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    3.3232   -1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -7.5815   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -7.9612   -3.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -4.5259   -1.4050 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    6.1889    3.3090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -5.6689   -4.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    3.7602    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    2.9755    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748    2.2436    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    1.3423    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    0.2157    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    1.4240    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    1.2061   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    8.2668    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    7.5669    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    7.8972    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    5.5299   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -8.9130   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <External_ID>
AZ1578

> <First Sample Reg. Date>
8/2/05

> <SAU Gyr IC50 (µM)>
1.43

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.56

> <Mean Human Prot binding (% free)>
4.15

> <Mean LogD>
0.01

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1573
  -OEChem-02281814133D

 49 51  0     1  0  0  0  0  0999 V2000
   -0.6726   -4.5957    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    1.0014   -5.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.0658   -6.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.8833   -4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -4.3152    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.9850   -6.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -2.4996    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    4.1509    3.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    3.3869    2.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.1952   -2.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -5.1475    2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.3026    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -1.1497    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -0.3938   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.2626   -0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8162    1.0699   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3839    2.4555   -7.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    2.9634    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -3.5559    1.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    2.4753   -5.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.2630    0.5023 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7478    1.1246   -2.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    3.3462   -2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -4.8198    2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -6.4240    2.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.5464    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -2.6858    1.5326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.0102   -4.5656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    0.1686   -7.7541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -5.5508    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    4.4357    4.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    4.5045    3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    3.0562    2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.5993    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    0.3776   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.5285   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.7623    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.4804    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -0.7253   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    2.2902   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    1.6635   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    3.3297   -8.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    2.7460   -7.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    1.6739   -8.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    3.3504    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    3.3156    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.1670   -4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.1882   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -7.0058    3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  2  0  0  0  0
 11 24  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
 18 26  1  0  0  0  0
  1 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  6  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <External_ID>
AZ1573

> <First Sample Reg. Date>
8/1/05

> <SAU Gyr IC50 (µM)>
0.127

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>17.42

> <Mean Human Prot binding (% free)>
1.9

> <Mean LogD>
0.35

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1581
  -OEChem-02281814133D

 51 54  0     0  0  0  0  0  0999 V2000
    2.3807   -5.9542   -3.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -3.8068   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -5.3779   -2.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -5.1469   -2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    4.2365    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    5.5441    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    4.1118    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    6.1860    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    3.0547   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196   -5.7030   -2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574    3.2640    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    2.0071    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    1.2911    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    7.5372    1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -4.0802   -2.6623 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    5.3232    0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    3.3234   -1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595   -5.0783   -2.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -7.0253   -3.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    6.1889    3.3091 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -7.0035   -3.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258   -3.1601   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -5.9647   -3.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    3.7599    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    2.9754    2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    2.2433    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    1.3420    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8011    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -0.2173   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    0.9566   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.2156    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    1.4241    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -2.3568   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -1.1475   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -0.5371   -3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.4095   -3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2061   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    8.2669    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    7.5673    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    7.8975    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    5.5302   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -7.4103   -3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 23  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <External_ID>
AZ1581

> <First Sample Reg. Date>
8/8/05

> <SAU Gyr IC50 (µM)>
0.0311

> <SAU Gyr Ki (µM)>
0.0725

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.86

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.35

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1572
  -OEChem-02281814133D

 55 58  0     1  0  0  0  0  0999 V2000
   -2.8124    4.2019    4.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086    3.9780    3.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    4.0232    4.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    3.5754    2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462    3.6206    3.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -4.5957    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    3.3967    2.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    1.0014   -5.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.0658   -6.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.8833   -4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -4.3152    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.9850   -6.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -2.4996    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.1952   -2.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -5.1475    2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.3026    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -1.1497    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -0.3938   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.2626   -0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8162    1.0699   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3839    2.4555   -7.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    2.9634    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -3.5559    1.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    2.4753   -5.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.2630    0.5023 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7478    1.1246   -2.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    3.3462   -2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -4.8198    2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -6.4240    2.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.5464    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -2.6858    1.5326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.0102   -4.5656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    0.1686   -7.7541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    4.5167    5.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840    4.1182    3.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    4.1985    5.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    3.4031    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    3.4838    3.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -5.5508    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.5993    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    0.3776   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.5285   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.7623    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.4804    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -0.7253   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    2.2902   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    1.6635   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    3.3297   -8.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    2.7460   -7.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    1.6739   -8.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    3.3248    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    3.3600    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.1670   -4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.1882   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -7.0058    3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  2  0  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 32  1  0  0  0  0
  9 12  2  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 13 23  2  0  0  0  0
 13 25  1  0  0  0  0
 13 31  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  2  0  0  0  0
 15 28  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 30  1  0  0  0  0
 22 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  1  0  0  0
 20 47  1  6  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 26 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <External_ID>
AZ1572

> <First Sample Reg. Date>
8/1/05

> <SAU Gyr IC50 (µM)>
0.186

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.7

> <Mean Human Prot binding (% free)>
0.7

> <Mean LogD>
1.18

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1580
  -OEChem-02281814133D

 48 51  0     0  0  0  0  0  0999 V2000
    1.9232   -5.7344   -2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    4.2366    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    5.5441    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    4.1118    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -5.1389   -3.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    6.1859    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    3.0546   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -5.8705   -4.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    3.2642    1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    2.0073    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    1.2912    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    7.5370    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -3.7582   -3.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    5.3231    0.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    3.3232   -1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883   -7.1107   -4.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -5.0632   -5.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -4.5262   -1.4057 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    6.1889    3.3090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -6.7858   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    3.7602    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    2.9755    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748    2.2436    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    1.3423    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    0.2157    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    1.4240    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    1.2061   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    8.2668    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    7.5669    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    7.8972    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    5.5299   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -5.5537   -6.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <External_ID>
AZ1580

> <First Sample Reg. Date>
8/8/05

> <SAU Gyr IC50 (µM)>
0.36

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.56

> <Mean Human Prot binding (% free)>
0.4

> <Mean LogD>
-0.15

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1577
  -OEChem-02281814133D

 55 57  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993   -4.4059    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5907   -5.5986    1.2192 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -3.7736    0.2358 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8566   -2.6010    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3409   -4.0682    3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2230   -4.5829    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 29  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  1  0  0  0
 15 42  1  1  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <External_ID>
AZ1577

> <First Sample Reg. Date>
8/2/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.354

> <Sau516  MIC (µM)>
0.6543

> <Mean Human Prot binding (% free)>
0.4

> <Mean LogD>
1.16

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1582
  -OEChem-02281814133D

 51 54  0     0  0  0  0  0  0999 V2000
    3.0105    4.2366    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    5.5441    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    4.1118    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -5.7346   -2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -5.1397   -3.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    6.1859    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3265   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    3.0546   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -7.1112   -2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    3.2642    1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    2.0073    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.3977   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1543   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    1.2912    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.5273   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.9657   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7228   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -5.8405   -4.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    7.5370    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -3.7589   -3.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    5.3231    0.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.9975   -2.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.7466   -0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    3.3232   -1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -8.0901   -2.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -7.3187   -1.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -4.5256   -1.4021 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    6.1889    3.3090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    3.7602    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    2.9755    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748    2.2436    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    1.3423    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.0184   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.8008    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.2172   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.9562   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    0.2157    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    1.4240    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.3607   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.1512   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.5381   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.4150   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    1.2061   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -6.0009   -5.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -5.2741   -4.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -6.8254   -4.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    8.2668    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    7.5669    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    7.8972    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    5.5299   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -8.2635   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 22  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <External_ID>
AZ1582

> <First Sample Reg. Date>
8/8/05

> <SAU Gyr IC50 (µM)>
0.187

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>18.92

> <Mean Human Prot binding (% free)>
0.4

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1576
  -OEChem-02281814133D

 61 63  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -8.5415    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -8.1895    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993   -4.4059    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -6.9732    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -6.7661    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5907   -5.5986    1.2192 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -3.7736    0.2358 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -8.1856    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -8.0973    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -9.6254    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8566   -2.6010    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3409   -4.0682    3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -8.5482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -8.6334    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2230   -4.5829    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 34  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  1  0  0  0
 15 44  1  1  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 23 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
M  END
> <External_ID>
AZ1576

> <First Sample Reg. Date>
8/2/05

> <SAU Gyr IC50 (µM)>
0.0271

> <SAU Gyr Ki (µM)>
0.02

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>14.07

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
2.05

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1579
  -OEChem-02281814133D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.5651    3.6846    3.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    4.1983    4.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    3.2738    2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    4.2796    4.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -4.5957    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    1.0014   -5.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.0658   -6.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.8833   -4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -4.3152    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    3.3967    2.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.9850   -6.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -2.4996    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.1952   -2.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -5.1475    2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.3026    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -1.1497    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -0.3938   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.2626   -0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8162    1.0699   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3839    2.4555   -7.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    2.9634    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    3.8906    3.4776 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -3.5559    1.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    2.4753   -5.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.2630    0.5023 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7478    1.1246   -2.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    3.3462   -2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -4.8198    2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -6.4240    2.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.5464    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -2.6858    1.5326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.0102   -4.5656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    0.1686   -7.7541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352    3.6047    4.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    4.5246    5.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    2.8714    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    4.6728    5.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -5.5508    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.5993    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    0.3776   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.5285   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.7623    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.4804    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -0.7253   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    2.2902   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    1.6635   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    3.3297   -8.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    2.7460   -7.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    1.6739   -8.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    3.3248    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    3.3600    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.1670   -4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.1882   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -7.0058    3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 32  1  0  0  0  0
  7 11  2  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 12 23  2  0  0  0  0
 12 25  1  0  0  0  0
 12 31  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 30  1  0  0  0  0
 21 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  1  0  0  0
 19 46  1  6  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1579

> <First Sample Reg. Date>
8/8/05

> <SAU Gyr IC50 (µM)>
0.428

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.67

> <Mean Human Prot binding (% free)>
3.3

> <Mean LogD>
0.11

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1583
  -OEChem-02281814133D

 55 58  0     1  0  0  0  0  0999 V2000
   -6.9051   -4.3918    3.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2166   -4.0231    3.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648   -3.3937    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2720   -2.4761    1.9501 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0147   -3.3491    1.8664 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -5.2463    2.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4479   -2.8812    2.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4196   -5.2535    3.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0645   -4.4345    3.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -2.5635    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  8  2  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
 10 21  2  0  0  0  0
 10 24  1  0  0  0  0
 10 33  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 26  1  0  0  0  0
 12 28  2  0  0  0  0
 13 29  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 32  1  0  0  0  0
 20 32  1  0  0  0  0
 22 30  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  1  0  0  0
 18 45  1  1  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <External_ID>
AZ1583

> <First Sample Reg. Date>
8/8/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.361

> <Mean Human Prot binding (% free)>
0.2

> <Mean LogD>
0.67

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1587
  -OEChem-02281814133D

 56 59  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326   -2.4194    2.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7748   -3.1015    3.7670 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378   -2.4107    4.5148 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759   -1.4216    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3746   -2.5897    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8074   -4.5157    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4095   -3.7083    4.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  1  0  0  0
 17 30  1  0  0  0  0
 18 31  1  1  0  0  0
 20 30  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  1  0  0  0
 16 44  1  6  0  0  0
 17 45  1  1  0  0  0
 18 46  1  6  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <External_ID>
AZ1587

> <First Sample Reg. Date>
8/8/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.063

> <Sau516  MIC (µM)>
0.1179

> <Mean Human Prot binding (% free)>
0.8

> <Mean LogD>
0.81

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1585
  -OEChem-02281814133D

 62 65  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326   -2.4194    2.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7748   -3.1015    3.7670 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -8.5415    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -8.1895    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -6.9732    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -6.7661    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378   -2.4107    4.5148 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759   -1.4216    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3746   -2.5897    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8074   -4.5157    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4095   -3.7083    4.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -8.1856    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -8.0973    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -9.6254    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -8.5482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -8.6334    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 34  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  1  0  0  0
 17 32  1  0  0  0  0
 18 33  1  1  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 31  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  1  0  0  0
 16 46  1  6  0  0  0
 17 47  1  1  0  0  0
 18 48  1  6  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 24 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <External_ID>
AZ1585

> <First Sample Reg. Date>
8/8/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0079

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.778

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1584
  -OEChem-02281814133D

 66 69  0     1  0  0  0  0  0999 V2000
    8.5844   -9.6659   -3.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9431  -10.0428   -4.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -4.9476   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586   -8.3895   -4.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -4.2424   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063   -8.9851   -4.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -5.2358   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -5.1108   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -7.5356   -4.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -3.5389    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -5.6664   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764   -8.0782   -2.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -4.8247   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -6.4790   -3.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840   -8.4042   -4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -6.1384   -4.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094   -6.4591   -3.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5520   -6.5877   -2.8729 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1549   -7.3258   -3.3524 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0229   -8.8126   -4.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -0.5780    2.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -9.4191   -2.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -1.6855    2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -5.5176   -2.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6941   -7.9855   -4.8177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -5.6560   -2.0322 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2237   -6.2891   -2.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120   -7.2544   -3.2734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -4.2266   -1.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653   -7.1497   -5.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -3.8258    1.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -7.2308   -5.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -2.4717    1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262   -8.3229   -2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -4.2898   -0.0941 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457  -10.6274   -3.2152 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6244  -11.5302   -3.5487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2328   -5.0112   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   -6.3503   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -8.2845   -2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300   -8.6678   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -4.3487   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -4.0233   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -5.8239   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -7.1434   -3.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -8.6295   -4.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833   -9.2492   -4.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978   -5.9515   -4.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -5.2435   -4.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -5.7567   -4.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514   -6.0959   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -7.8526   -4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2032   -9.1527   -6.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3436   -7.7590   -4.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6994   -9.3795   -4.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -0.9888    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    0.0702    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    0.0552    3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050  -10.1627   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876   -9.8628   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -9.0612   -2.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -1.2679    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -2.3327    3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9010   -7.0874   -5.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -6.9505   -2.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9515   -7.6620   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 35  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 27  1  0  0  0  0
 19 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 33  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  1  0  0  0
 18 51  1  1  0  0  0
 19 52  1  1  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 25 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
> <External_ID>
AZ1584

> <First Sample Reg. Date>
8/8/05

> <SAU Gyr IC50 (µM)>
0.0153

> <SAU Gyr Ki (µM)>
0.0164

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
6.963

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1589
  -OEChem-02281814133D

 60 62  0     1  0  0  0  0  0999 V2000
   -6.6789   -2.3730    4.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5415   -2.9142    3.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -8.5415    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -8.1895    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -6.9732    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -6.7661    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8006   -1.8925    5.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -8.1856    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -8.0973    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -9.6254    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0991   -3.1788    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5715   -4.6489    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -8.5482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -8.6334    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  8  2  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
  9 33  1  0  0  0  0
 10 26  1  0  0  0  0
 10 28  2  0  0  0  0
 11 27  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 32  1  0  0  0  0
 19 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 26  1  0  0  0  0
 22 31  1  0  0  0  0
  1 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 24 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <External_ID>
AZ1589

> <First Sample Reg. Date>
8/15/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00268

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.9218

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1586
  -OEChem-02281814133D

 60 63  0     1  0  0  0  0  0999 V2000
    8.5844   -9.6659   -3.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9431  -10.0428   -4.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -4.9476   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586   -8.3895   -4.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -4.2424   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063   -8.9851   -4.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -5.2358   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -5.1108   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -7.5356   -4.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -3.5389    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -5.6664   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764   -8.0782   -2.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -4.8247   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -6.4790   -3.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840   -8.4042   -4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -6.1384   -4.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094   -6.4591   -3.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5520   -6.5877   -2.8729 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1549   -7.3258   -3.3524 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0229   -8.8126   -4.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -9.4191   -2.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -5.5176   -2.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6941   -7.9855   -4.8177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -5.6560   -2.0322 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2237   -6.2891   -2.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120   -7.2544   -3.2734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -4.2266   -1.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653   -7.1497   -5.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -3.8089    1.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -7.2308   -5.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -2.4723    1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262   -8.3229   -2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -4.2898   -0.0941 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457  -10.6274   -3.2152 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6244  -11.5302   -3.5487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2328   -5.0112   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   -6.3503   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -8.2845   -2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300   -8.6678   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -4.3487   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -4.0233   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -5.8239   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -7.1434   -3.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -8.6295   -4.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833   -9.2492   -4.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978   -5.9515   -4.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -5.2435   -4.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -5.7567   -4.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514   -6.0959   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -7.8526   -4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2032   -9.1527   -6.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3436   -7.7590   -4.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6994   -9.3795   -4.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050  -10.1627   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876   -9.8628   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -9.0612   -2.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9010   -7.0874   -5.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -6.9505   -2.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9515   -7.6620   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -1.9820    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 33  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 19 32  1  0  0  0  0
 21 32  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  1  0  0  0
 18 49  1  1  0  0  0
 19 50  1  1  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <External_ID>
AZ1586

> <First Sample Reg. Date>
8/8/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00149

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.915

> <Mean Human Prot binding (% free)>
1.3

> <Mean LogD>
0.67

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1595
  -OEChem-02281814133D

 47 49  0     1  0  0  0  0  0999 V2000
   -3.0349    0.5572   -4.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    0.8110   -3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -7.0142    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.7503    1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    0.3319   -5.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    0.5840   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    2.1922   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.7294    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 28  1  0  0  0  0
  5  8  2  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  2  0  0  0  0
 11 24  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
 18 26  1  0  0  0  0
  1 30  1  0  0  0  0
  3 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  1  0  0  0
 16 39  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <External_ID>
AZ1595

> <First Sample Reg. Date>
8/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
1.093

> <Mean Human Prot binding (% free)>
1.8

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1591
  -OEChem-02281814133D

 50 52  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1827   -5.0793    1.9576 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738   -4.6811    1.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1220   -4.8863    1.5850 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -6.9604    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -6.8197    0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -4.9686    2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436   -3.3192    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -7.7997    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  2  0  0  0  0
  7 23  1  0  0  0  0
  7 29  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 26  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 28  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 21  2  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  CHG  2  18  -1  21   1
M  END
> <External_ID>
AZ1591

> <First Sample Reg. Date>
8/15/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.063

> <Sau516  MIC (µM)>
0.129

> <Mean Human Prot binding (% free)>
0.35

> <Mean LogD>
1.23

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1588
  -OEChem-02281814133D

 68 70  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -8.6689   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -4.2604    5.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3899   -0.3072    2.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -8.2517    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5122   -2.1931    3.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -3.5355    3.6990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5539   -3.3235    3.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -5.3301    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -6.9279    2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -6.8225    0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536   -1.5670    2.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -8.3169   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -8.2649   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -9.7591   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -3.6545    5.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -5.2186    4.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203   -4.4700    5.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5598    0.1443    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591    0.3452    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3492   -0.4551    3.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -8.6068    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -8.6555    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4790   -2.3354    4.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993   -1.5215    4.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432   -4.1604    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.4829    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 35  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 33  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 27  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  1  0  0  0
 15 45  1  1  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  1  0  0  0
 25 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
M  END
> <External_ID>
AZ1588

> <First Sample Reg. Date>
8/15/05

> <SAU Gyr IC50 (µM)>
0.0221

> <SAU Gyr Ki (µM)>
0.0141

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.469

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1590
  -OEChem-02281814133D

 68 70  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -8.5415    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2723   -2.4316    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -3.5590    3.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -8.1895    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303   -4.9138    1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -6.9732    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9460   -4.9525    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -6.7661    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -8.1856    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -8.0973    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -9.6254    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3236   -2.4137    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2942   -2.5312    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8939   -1.4589    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -4.3634    4.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3428   -3.6747    4.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231   -2.6155    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -8.5482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -8.6334    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103   -5.7498    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9528   -5.0906    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3031   -5.8192    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 35  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 34  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 27  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  1  0  0  0
 15 45  1  1  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  END
> <External_ID>
AZ1590

> <First Sample Reg. Date>
8/15/05

> <SAU Gyr IC50 (µM)>
0.0118

> <SAU Gyr Ki (µM)>
0.00731

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.469

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1593
  -OEChem-02281814133D

 54 56  0     1  0  0  0  0  0999 V2000
   -6.6789   -2.3730    4.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5415   -2.9142    3.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8006   -1.8925    5.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0991   -3.1788    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5715   -4.6489    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  8  2  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 30  1  0  0  0  0
 19 30  1  0  0  0  0
 20 24  1  0  0  0  0
  1 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1593

> <First Sample Reg. Date>
8/16/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2527

> <Mean Human Prot binding (% free)>
0.6

> <Mean LogD>
1.19

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1600
  -OEChem-02281814133D

 38 40  0     1  0  0  0  0  0999 V2000
   -2.6458    3.7888    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    4.9200    3.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    6.0194    3.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    5.5888    1.8656 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -6.8193   -1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -6.4058   -2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    4.8770    5.3844 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636    7.6719    3.2057 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    2.7619    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    6.1844    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -7.3688   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <External_ID>
AZ1600

> <First Sample Reg. Date>
8/30/05

> <SAU Gyr IC50 (µM)>
0.167

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.64

> <Mean Human Prot binding (% free)>
7.6

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1599
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.6458    3.7886    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    6.0192    3.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    4.9198    3.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4365   -7.7754   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    5.5888    1.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -6.8052   -1.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -6.3874   -2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    4.8910    5.3823 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    2.7617    3.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575    7.0672    3.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -7.9358   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -8.0894   -3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -8.3572   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    6.1839    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <External_ID>
AZ1599

> <First Sample Reg. Date>
8/30/05

> <SAU Gyr IC50 (µM)>
2.95

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>20.68

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1594
  -OEChem-02281814133D

 62 64  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2723   -2.4316    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -3.5590    3.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303   -4.9138    1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9460   -4.9525    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3236   -2.4137    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2942   -2.5312    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8939   -1.4589    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -4.3634    4.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3428   -3.6747    4.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231   -2.6155    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103   -5.7498    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9528   -5.0906    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3031   -5.8192    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 33  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 32  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 25  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  1  0  0  0
 15 43  1  1  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 23 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <External_ID>
AZ1594

> <First Sample Reg. Date>
8/16/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00112

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.4558

> <Mean Human Prot binding (% free)>
1.8

> <Mean LogD>
1.38

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1602
  -OEChem-02281814133D

 38 40  0     1  0  0  0  0  0999 V2000
   -2.6458    3.7886    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    6.0192    3.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    4.9198    3.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    5.5888    1.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -6.8193   -1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -6.4058   -2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    4.8910    5.3823 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    2.7617    3.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575    7.0672    3.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    6.1839    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -7.3688   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <External_ID>
AZ1602

> <First Sample Reg. Date>
9/2/05

> <SAU Gyr IC50 (µM)>
1.44

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>21.46

> <Mean Human Prot binding (% free)>
22.2

> <Mean LogD>
-1.37

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1592
  -OEChem-02281814133D

 62 64  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -4.2604    5.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3899   -0.3072    2.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5122   -2.1931    3.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -3.5355    3.6990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5539   -3.3235    3.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -5.3301    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -6.9443    2.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -6.8393    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536   -1.5670    2.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -3.6545    5.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -5.2186    4.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203   -4.4700    5.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5598    0.1443    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591    0.3452    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3492   -0.4551    3.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4790   -2.3354    4.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993   -1.5215    4.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432   -4.1604    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.4829    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -7.8195    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 33  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 31  1  0  0  0  0
 17 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 25  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  1  0  0  0
 15 43  1  1  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  1  0  0  0
 23 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <External_ID>
AZ1592

> <First Sample Reg. Date>
8/15/05

> <SAU Gyr IC50 (µM)>
0.00115

> <SAU Gyr Ki (µM)>
<0.00109

> <Sau516 MIC (µg/ml)>
0.0359

> <Sau516  MIC (µM)>
0.06306

> <Mean Human Prot binding (% free)>
1.5

> <Mean LogD>
1.438

> <Determination of pKa HA1>

> <Determination of pKa HA2>
11.01

> <Determination of pKa B1>
4.214

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1604
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.6458    3.7888    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    4.9200    3.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.5892   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -3.6124   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    6.0194    3.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -5.9909   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2945   -3.8175   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    5.5888    1.8656 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -6.6316   -2.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -6.6472   -1.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.8835   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    4.8770    5.3844 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636    7.6719    3.2057 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    2.7619    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -3.7127   -3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -3.0934   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -4.8175   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    6.1844    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -7.6132   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1604

> <First Sample Reg. Date>
9/2/05

> <SAU Gyr IC50 (µM)>
0.126

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>18.99

> <Mean Human Prot binding (% free)>
2.2

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1597
  -OEChem-02281814133D

 56 59  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3571   -4.4744    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5761   -2.9907    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.0226   -5.0847    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0405   -4.9329    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4068   -2.4506    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3885   -2.6051    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055   -3.5858    3.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 31  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 30  1  0  0  0  0
 20 30  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <External_ID>
AZ1597

> <First Sample Reg. Date>
8/30/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.063

> <Sau516  MIC (µM)>
0.122

> <Mean Human Prot binding (% free)>
1.1

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1603
  -OEChem-02281814133D

 47 49  0     1  0  0  0  0  0999 V2000
   -2.6458    3.7886    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    6.0192    3.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    4.9198    3.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.5892   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -3.6124   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -5.9909   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2945   -3.8175   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -8.5342   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -8.0460   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    5.5888    1.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -6.6148   -2.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -6.6315   -1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.8835   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    4.8910    5.3823 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    2.7617    3.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575    7.0672    3.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -3.7127   -3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -3.0934   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -4.8175   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -8.3270   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873   -8.0487   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -9.6119   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -8.2562   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -8.5315   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    6.1839    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <External_ID>
AZ1603

> <First Sample Reg. Date>
9/2/05

> <SAU Gyr IC50 (µM)>
5.03

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.28

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1601
  -OEChem-02281814133D

 50 52  0     1  0  0  0  0  0999 V2000
   -2.6458    3.7887    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309    4.9199    3.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.5892   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -3.6124   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    6.0193    3.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -5.9909   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2945   -3.8175   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    7.4471    3.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -8.5342   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -8.0460   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    5.5888    1.8659 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -6.6148   -2.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -6.6315   -1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.8835   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    4.8793    5.3843 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    2.7617    3.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -3.7127   -3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -3.0934   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -4.8175   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    7.9713    3.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    7.9655    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    7.5886    3.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -8.3270   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873   -8.0487   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -9.6119   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -8.2562   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -8.5315   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    6.1817    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
  1 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <External_ID>
AZ1601

> <First Sample Reg. Date>
9/2/05

> <SAU Gyr IC50 (µM)>
0.919

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>18.65

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1598
  -OEChem-02281814133D

 57 60  0     1  0  0  0  0  0999 V2000
   -6.9826   -4.8128    1.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2938   -2.3817    2.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7332   -3.0636    3.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4695   -5.8107    1.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.3510   -2.5094    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9185   -1.3931    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817   -2.5327    4.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4148   -3.6483    4.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 34  1  0  0  0  0
  3  7  2  0  0  0  0
  3 35  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  8 33  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 27  1  0  0  0  0
 10 29  2  0  0  0  0
 11 30  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 32  1  0  0  0  0
 19 26  1  0  0  0  0
 21 32  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  1  0  0  0
 18 47  1  1  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <External_ID>
AZ1598

> <First Sample Reg. Date>
8/30/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.388

> <Mean Human Prot binding (% free)>
1.1

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1596
  -OEChem-02281814133D

 62 65  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3571   -4.4744    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5761   -2.9907    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -8.5415    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -8.1895    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -6.9732    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -6.7661    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.0226   -5.0847    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0405   -4.9329    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4068   -2.4506    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3885   -2.6051    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055   -3.5858    3.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -8.1856    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -8.0973    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -9.6254    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -8.5482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -8.6334    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 33  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 32  1  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 31  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  1  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 24 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <External_ID>
AZ1596

> <First Sample Reg. Date>
8/30/05

> <SAU Gyr IC50 (µM)>
0.0165

> <SAU Gyr Ki (µM)>
0.0164

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.837

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1608
  -OEChem-02281814133D

 44 46  0     1  0  0  0  0  0999 V2000
   -2.6458    3.7887    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309    4.9199    3.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.5892   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -3.6124   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    6.0193    3.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -5.9909   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2945   -3.8175   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    7.4471    3.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    5.5888    1.8659 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -6.6316   -2.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -6.6472   -1.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.8835   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    4.8793    5.3843 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    2.7617    3.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -3.7127   -3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -3.0934   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -4.8175   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    7.9713    3.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    7.9655    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    7.5886    3.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    6.1817    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -7.6132   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  2 26  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <External_ID>
AZ1608

> <First Sample Reg. Date>
9/6/05

> <SAU Gyr IC50 (µM)>
0.0495

> <SAU Gyr Ki (µM)>
0.0299

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>19.96

> <Mean Human Prot binding (% free)>
4.5

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1610
  -OEChem-02281814133D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.6458    3.7886    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    6.0192    3.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    4.9198    3.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.5892   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -3.6124   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -5.9909   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2945   -3.8175   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    5.5888    1.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -6.6316   -2.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -6.6472   -1.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.8835   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    4.8910    5.3823 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    2.7617    3.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575    7.0672    3.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -3.7127   -3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -3.0934   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -4.8175   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    6.1839    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -7.6132   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1610

> <First Sample Reg. Date>
9/6/05

> <SAU Gyr IC50 (µM)>
1.08

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>20.68

> <Mean Human Prot binding (% free)>
7.1

> <Mean LogD>
-0.56

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1609
  -OEChem-02281814133D

 47 49  0     1  0  0  0  0  0999 V2000
   -2.6458    3.7888    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    4.9200    3.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.5892   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -3.6124   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    6.0194    3.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -5.9909   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2945   -3.8175   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -8.5342   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -8.0460   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    5.5888    1.8656 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -6.6148   -2.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -6.6315   -1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.8835   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    4.8770    5.3844 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636    7.6719    3.2057 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    2.7619    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -3.7127   -3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -3.0934   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -4.8175   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -8.3270   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873   -8.0487   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -9.6119   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -8.2562   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -8.5315   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    6.1844    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
  1 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <External_ID>
AZ1609

> <First Sample Reg. Date>
9/6/05

> <SAU Gyr IC50 (µM)>
0.829

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>17.8

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1605
  -OEChem-02281814133D

 59 62  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0017   -4.8435    1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2894   -2.3773    2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7282   -3.0584    3.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9784   -5.8859    2.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6065   -4.6988    0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.3468   -2.5010    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9051   -1.3950    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9672   -2.5335    4.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094   -3.6389    4.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0256   -5.5328    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 34  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 10 31  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 33  1  0  0  0  0
 19 25  1  0  0  0  0
 21 33  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  1  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <External_ID>
AZ1605

> <First Sample Reg. Date>
9/6/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>14.28

> <Mean Human Prot binding (% free)>
4.7

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1613
  -OEChem-02281814133D

 52 54  0     1  0  0  0  0  0999 V2000
   -2.3497   -2.7710    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -4.4608    2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -3.9533    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515   -4.8197    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    5.7638   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0377   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -6.0710    1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -4.2568   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.5555   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.1210   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -3.3210    1.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.9825   -6.0452    2.9395 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -7.1321    1.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962   -5.3899   -0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9808    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660   -3.1348   -0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -2.0806   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -5.0954    2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.4263   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -2.2019    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.0559    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2434    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.2071    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0104    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.5878   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    7.0856   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5523   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584   -5.1683    3.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603   -6.8849    3.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9655   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8200   -3.3286   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 30  1  0  0  0  0
  6  8  2  0  0  0  0
  6 31  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  2  0  0  0  0
 11 28  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 29  1  0  0  0  0
 19 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  1  0  0  0
 17 41  1  1  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <External_ID>
AZ1613

> <First Sample Reg. Date>
9/15/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00249

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>13.69

> <Mean Human Prot binding (% free)>
8.2

> <Mean LogD>
-0.93

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1607
  -OEChem-02281814133D

 59 61  0     1  0  0  0  0  0999 V2000
   -6.9032   -4.8665    1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2617   -2.4300    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292   -3.5780    3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3167   -5.8819    1.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8906   -1.4583    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2918   -2.3964    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2912   -2.5336    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423   -2.6276    4.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797   -4.3762    4.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3267   -3.7232    4.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 34  1  0  0  0  0
  3  7  2  0  0  0  0
  3 35  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  8 33  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 27  1  0  0  0  0
 10 29  2  0  0  0  0
 11 30  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 26  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <External_ID>
AZ1607

> <First Sample Reg. Date>
9/6/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.361

> <Mean Human Prot binding (% free)>
1.2

> <Mean LogD>
0.17

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1606
  -OEChem-02281814133D

 65 67  0     1  0  0  0  0  0999 V2000
   -6.9032   -4.8665    1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -8.5415    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2617   -2.4300    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292   -3.5780    3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -8.1895    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3167   -5.8819    1.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -6.9732    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -6.7661    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7306   -8.1856    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -8.0973    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -9.6254    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8906   -1.4583    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2918   -2.3964    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2912   -2.5336    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423   -2.6276    4.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797   -4.3762    4.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3267   -3.7232    4.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -8.5482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -8.6334    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 36  1  0  0  0  0
  3  7  2  0  0  0  0
  3 37  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  8 25  2  0  0  0  0
  8 27  1  0  0  0  0
  8 35  1  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 29  1  0  0  0  0
 10 31  2  0  0  0  0
 11 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 34  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 33  1  0  0  0  0
 23 28  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  1  0  0  0
 16 45  1  1  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 26 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
M  END
> <External_ID>
AZ1606

> <First Sample Reg. Date>
9/6/05

> <SAU Gyr IC50 (µM)>
0.0324

> <SAU Gyr Ki (µM)>
0.0276

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.5

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1612
  -OEChem-02281814143D

 59 61  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3414   -3.0420    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5838   -2.8666    3.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1448   -2.0597    0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4958   -3.7577    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3275   -1.4775    3.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8916   -3.2468    4.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6071   -2.9929    4.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -4.6606    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1688   -3.4321    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679   -1.0621    4.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 34  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 30  1  0  0  0  0
 11 20  1  0  0  0  0
 11 29  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 33  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  1  0  0  0
 16 44  1  1  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <External_ID>
AZ1612

> <First Sample Reg. Date>
9/13/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>14.17

> <Mean Human Prot binding (% free)>
5.6

> <Mean LogD>
<-1

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1611
  -OEChem-02281814143D

 68 70  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4401   -3.0980    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -8.5415    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7625   -2.9389    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -8.1895    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5476   -2.9067    3.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -6.9732    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4398   -1.4938    3.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -8.1856    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2541   -9.6254    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7248   -3.2023    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6561   -3.4216    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7056   -1.8549    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -8.5482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -8.6334    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293   -3.1342    4.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -3.2446    4.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5038   -4.6599    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5540   -1.1217    4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 38  1  0  0  0  0
  2  6  2  0  0  0  0
  2 39  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 37  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 10 34  1  0  0  0  0
 11 23  1  0  0  0  0
 11 32  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 36  1  0  0  0  0
 18 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 27  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  1  0  0  0
 16 47  1  1  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
> <External_ID>
AZ1611

> <First Sample Reg. Date>
9/13/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00372

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.649

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1615
  -OEChem-02281814143D

 67 70  0     1  0  0  0  0  0999 V2000
   -9.7436   11.7513   -2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6275   12.6304   -3.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    3.7616    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6037   11.6478   -3.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    2.8031   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0009   13.0372   -4.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575    5.0430   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    3.4962    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3744   10.8535   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999    1.4040   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7017    7.2187   -3.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482    6.2590   -2.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791    7.4544   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    4.1409    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.6979    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608    8.5827   -2.4602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2271    8.4276   -0.9537 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5776    3.9163    2.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4413   13.9428   -5.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7431   -1.3071   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4277    8.2455    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    4.4111    3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923   -0.7307   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    5.0466    0.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7715   12.4334   -4.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885    6.1793   -1.3768 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7115    4.5306    1.9746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5540    9.4848   -2.7342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    2.3775    2.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958   11.4325   -2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    0.8443   -0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    4.8408    1.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    2.6268    1.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    0.6884   -1.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4136    7.9379   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8826    3.5286   -1.6307 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0495   10.9737   -0.8702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -12.1779   13.0935   -2.4991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196    7.3299   -4.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6410    6.7869   -2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045    5.2700   -3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    6.5968   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    7.8929   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    7.2708    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    4.4783   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    4.3434   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358    2.0006    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    2.4382    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731    9.0411   -2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0039    9.4016   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    3.8336    3.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1499   14.9846   -5.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0074   13.6654   -6.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5361   13.9221   -5.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217   -1.0977   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028   -0.8857   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484   -2.3910   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3451    7.8590    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3715    9.3287    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5642    7.7760    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    5.3967    3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    3.7179    3.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -0.9436   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346   -1.1521   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0927   12.5491   -4.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    5.3999    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4872    9.0855   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 37  1  0  0  0  0
  2  6  2  0  0  0  0
  2 38  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 36  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 27  1  0  0  0  0
 23 34  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  1  0  0  0
 17 50  1  1  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
M  END
> <External_ID>
AZ1615

> <First Sample Reg. Date>
9/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00257

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.693

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1617
  -OEChem-02281814143D

 67 70  0     1  0  0  0  0  0999 V2000
   -8.4653   -4.7223   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7028   -6.0401   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7033   -3.8986    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1604   -6.4823    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2058   -4.4366    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806   -8.5669    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -8.2018    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154   -5.7117    1.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -6.9641    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -6.7774    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.8732   -4.3382   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2938   -6.7002   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5107   -2.8687    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3165   -7.5017    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -8.1290    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -8.2137    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103   -9.6541    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8413   -2.5905    2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956   -4.0242    3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239   -8.6428    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396   -8.5546    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 38  1  0  0  0  0
  6 11  2  0  0  0  0
  6 39  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 21  1  0  0  0  0
 11 28  1  0  0  0  0
 12 27  2  0  0  0  0
 12 29  1  0  0  0  0
 12 37  1  0  0  0  0
 13 30  1  0  0  0  0
 13 32  2  0  0  0  0
 14 31  1  0  0  0  0
 14 33  2  0  0  0  0
 15 34  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 36  1  0  0  0  0
 22 25  1  0  0  0  0
 23 36  1  0  0  0  0
 24 30  1  0  0  0  0
 25 35  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  1  0  0  0
 20 51  1  1  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 28 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
M  END
> <External_ID>
AZ1617

> <First Sample Reg. Date>
9/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00952

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.679

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1614
  -OEChem-02281814143D

 74 77  0     1  0  0  0  0  0999 V2000
  -11.2222   -1.1191   -5.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5140   -0.9049   -6.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -5.2318   -2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4229   -1.5901   -6.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -6.5641   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4648   -1.2517   -7.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -5.1068   -3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -4.6934   -1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9872   -1.9700   -6.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -7.6831   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2628   -4.9265   -5.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284   -5.4206   -5.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -0.2651   -2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817   -2.2351   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185   -3.1277   -4.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    0.4227   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945   -1.5004   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2934   -3.4398   -5.5661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5508   -2.6194   -4.5061 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5023   -1.2345   -8.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448  -11.2207   -2.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089   -1.6114   -2.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -1.9509   -1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -2.6748   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034  -10.0595   -1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -4.3947   -2.9699 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1889   -1.6670   -7.7993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -4.5792   -4.0651 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.2242   -1.2701   -1.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -3.3636   -1.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6503   -2.9772   -5.7360 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -5.3764   -1.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1905   -1.3774   -7.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -7.6448   -0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -0.5386   -1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -8.8614   -2.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2393   -2.7029   -3.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -6.7891   -3.0491 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7589   -0.8396   -4.0320 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -13.8730   -0.3264   -5.3418 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527   -5.5141   -5.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8341   -5.1054   -4.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565   -6.4619   -4.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -5.4081   -5.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    0.4884   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -0.7418   -3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -2.7919   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -2.9477   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5212   -2.9122   -5.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606   -2.6040   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    1.1282   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    0.9878   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -1.0004    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -2.2108   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8038   -3.2954   -6.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5308   -1.5610   -4.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5212   -0.2649   -9.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3389   -2.0211   -9.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5105   -1.4126   -8.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296  -11.3511   -2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518  -11.0586   -3.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634  -12.1489   -2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4499   -1.7036   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752   -0.6739   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8340   -1.6256   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -1.1964   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -2.6655   -2.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -3.4286   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -1.9793   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -9.9345   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976  -10.2227   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8629   -1.9827   -8.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -2.8253   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3560   -3.3772   -5.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 39  1  0  0  0  0
  2  6  2  0  0  0  0
  2 40  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  7 26  2  0  0  0  0
  7 28  1  0  0  0  0
  7 38  1  0  0  0  0
  8 30  1  0  0  0  0
  8 32  2  0  0  0  0
  9 31  1  0  0  0  0
  9 33  2  0  0  0  0
 10 34  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 35  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 37  1  0  0  0  0
 21 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 36  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  1  0  0  0
 19 56  1  1  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 27 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
M  END
> <External_ID>
AZ1614

> <First Sample Reg. Date>
9/26/05

> <SAU Gyr IC50 (µM)>
0.0183

> <SAU Gyr Ki (µM)>
0.0115

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.239

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1619
  -OEChem-02281814143D

 61 64  0     1  0  0  0  0  0999 V2000
   -9.7436   11.7513   -2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6275   12.6304   -3.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    3.7616    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6037   11.6478   -3.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    2.8031   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0009   13.0372   -4.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575    5.0430   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    3.4962    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3744   10.8535   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999    1.4040   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7017    7.2187   -3.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482    6.2590   -2.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791    7.4544   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    4.1409    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.6979    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608    8.5827   -2.4602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2271    8.4276   -0.9537 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5776    3.9163    2.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4413   13.9428   -5.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4277    8.2455    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    4.4111    3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    5.0466    0.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7715   12.4334   -4.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885    6.1793   -1.3768 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7115    4.5306    1.9746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5540    9.4848   -2.7342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    2.3775    2.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958   11.4325   -2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    0.8266   -0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    4.8408    1.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    2.6268    1.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    0.6736   -1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4136    7.9379   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8826    3.5286   -1.6307 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0495   10.9737   -0.8702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -12.1779   13.0935   -2.4991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196    7.3299   -4.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6410    6.7869   -2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045    5.2700   -3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    6.5968   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    7.8929   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    7.2708    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    4.4783   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    4.3434   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358    2.0006    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    2.4382    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731    9.0411   -2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0039    9.4016   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    3.8336    3.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1499   14.9846   -5.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0074   13.6654   -6.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5361   13.9221   -5.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3451    7.8590    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3715    9.3287    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5642    7.7760    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    5.3967    3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    3.7179    3.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0927   12.5491   -4.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    5.3999    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4872    9.0855   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -0.2907   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 34  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  1  0  0  0
 17 48  1  1  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <External_ID>
AZ1619

> <First Sample Reg. Date>
9/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.063

> <Sau516  MIC (µM)>
0.1092

> <Mean Human Prot binding (% free)>
2.75

> <Mean LogD>
0.76

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1620
  -OEChem-02281814143D

 61 64  0     1  0  0  0  0  0999 V2000
   -8.4653   -4.7223   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7028   -6.0401   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7033   -3.8986    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1604   -6.4823    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2058   -4.4366    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154   -5.7117    1.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.8732   -4.3382   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2938   -6.7002   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5107   -2.8687    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3165   -7.5017    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8413   -2.5905    2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956   -4.0242    3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 36  1  0  0  0  0
  6 11  2  0  0  0  0
  6 37  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 21  1  0  0  0  0
 11 26  1  0  0  0  0
 12 25  2  0  0  0  0
 12 27  1  0  0  0  0
 12 35  1  0  0  0  0
 13 28  1  0  0  0  0
 13 30  2  0  0  0  0
 14 29  1  0  0  0  0
 14 31  2  0  0  0  0
 15 32  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 34  1  0  0  0  0
 22 34  1  0  0  0  0
 23 28  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  1  0  0  0
 20 49  1  1  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 26 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <External_ID>
AZ1620

> <First Sample Reg. Date>
9/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.063

> <Sau516  MIC (µM)>
0.111

> <Mean Human Prot binding (% free)>
0.6

> <Mean LogD>
1.69

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1622
  -OEChem-02281814143D

 50 52  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088   -3.1212    2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -5.3951    2.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800   -2.8386    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -2.2079    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991   -3.3632    3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  2  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  0  0  0  0
 18 27  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <External_ID>
AZ1622

> <First Sample Reg. Date>
9/30/05

> <SAU Gyr IC50 (µM)>
<0.00391

> <SAU Gyr Ki (µM)>
<0.00209

> <Sau516 MIC (µg/ml)>
<0.0674

> <Sau516  MIC (µM)>
<0.1472

> <Mean Human Prot binding (% free)>
1.8

> <Mean LogD>
0.356

> <Determination of pKa HA1>
4.295

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1618
  -OEChem-02281814143D

 68 71  0     1  0  0  0  0  0999 V2000
  -10.8870   -3.8399   -8.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7403   -3.2746   -9.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -6.2452   -1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5607   -2.8391   -7.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   -5.6641   -2.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9093   -1.9454   -8.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -5.1068   -3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -7.1335   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6957   -2.9046   -6.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -5.7704   -2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165   -3.1126   -5.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -3.2577   -4.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   -9.1666    3.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -9.5146    3.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4469   -4.9871   -3.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898  -10.1629    4.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958  -10.5035    4.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4303   -3.4407   -5.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4758   -4.8433   -4.7295 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6857   -0.8766   -9.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098   -7.0948   -5.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -8.5455    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -9.0702    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -5.9265   -2.3596 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1876   -1.6918   -7.8207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -4.5792   -4.0651 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.2501   -9.4952    2.8262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -8.1200   -0.6058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3855   -3.3046   -6.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -7.0205   -0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1742   -2.6298   -5.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -6.7596   -2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854  -10.1530    5.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -4.6454   -2.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2025   -5.8230   -5.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -4.6780   -3.8915 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3695   -5.4621   -8.2429 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -12.4259   -4.0926  -10.6035 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9783   -2.0899   -6.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379   -3.7745   -6.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   -3.1064   -5.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687   -2.4797   -3.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2648   -9.2108    3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -8.1542    4.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555   -8.5163    3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -9.8186    2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379   -4.3678   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193   -6.0335   -3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047   -9.8829    5.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372  -11.1799    4.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650  -11.5326    4.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207  -10.4757    5.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7278   -2.7071   -4.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4788   -5.0540   -4.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7136   -0.8308   -9.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2268    0.1166   -9.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7527   -1.0264  -10.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4855   -7.8205   -6.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7902   -7.0273   -5.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2329   -7.4101   -4.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -8.3366    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200   -7.6231    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -9.2657    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -9.9981    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1261   -0.7955   -7.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -8.1366   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0793   -3.5763   -7.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -4.7088   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 37  1  0  0  0  0
  2  6  2  0  0  0  0
  2 38  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 36  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  2  0  0  0  0
  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 32  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 33  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 35  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  1  0  0  0
 19 54  1  1  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <External_ID>
AZ1618

> <First Sample Reg. Date>
9/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00108

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.4241

> <Mean Human Prot binding (% free)>
5.4

> <Mean LogD>
1.03

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1626
  -OEChem-02281814143D

 41 43  0     1  0  0  0  0  0999 V2000
    2.9194   -3.6113   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    5.2270    3.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    4.3584    3.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.5879   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132    5.6041    2.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -5.9876   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6399    5.6565    5.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3284   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    4.9926    1.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -6.8193   -1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -6.4058   -2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147    3.6236    3.9670 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765    6.6079    2.9953 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -3.7801   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    6.5777    5.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501    5.8520    5.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985    4.8856    5.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    5.0911    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -7.3688   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <External_ID>
AZ1626

> <First Sample Reg. Date>
10/7/05

> <SAU Gyr IC50 (µM)>
0.0951

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>18.99

> <Mean Human Prot binding (% free)>
1.1

> <Mean LogD>
0.24

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1616
  -OEChem-02281814143D

 75 78  0     1  0  0  0  0  0999 V2000
   12.6680    8.8389    3.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6138    9.8916    3.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4206    0.8901    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514    7.6930    3.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    1.0707   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8465    9.3568    3.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    2.3549    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    1.4454    6.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    0.0051    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8285    6.3170    3.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.4833   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930    2.0474    7.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    0.8395    7.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8657    4.8102    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -0.3001    6.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2040    3.4699   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.3310    2.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2361    4.9058    1.7950 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0028    4.6691    2.6730 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1832    9.9772    3.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503   -0.2240   -5.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681    5.8295    3.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529   -1.4736    4.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673   -0.8569    5.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -0.4483    3.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -0.2018   -4.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3296    1.6253    1.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6748    8.0198    3.1307 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    3.2243    0.8955 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3623    0.0833    6.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    0.3486    2.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8585    6.1744    2.0908 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655    2.0795    5.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -1.0450    0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2528    5.4052    3.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.0965   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3826    0.3732   -3.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0551    5.7195    2.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6888    2.2065   -1.1802 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9957    8.9811    3.9064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2813   11.5163    4.0651 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2017    2.7754    7.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    2.5278    6.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    0.6469    8.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.9786    8.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7604    4.9316   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869    5.6292    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.2587    7.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -0.3701    6.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709    3.4811   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346    2.6576    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9824    2.5009    2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918    3.2526    2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9899    4.1417    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2828    4.6875    3.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6997    9.9408    4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8276    9.4733    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1299   11.0344    2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683    0.7883   -5.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370   -0.8259   -5.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -0.6811   -6.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4574    6.6392    3.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    6.0301    4.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    4.8889    3.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264   -2.0527    4.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   -2.1781    3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757   -1.6234    5.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271   -0.3061    4.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.2459    4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.9296    2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929   -1.2172   -3.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    0.4007   -4.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4116    7.3737    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    1.1745    2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5125    6.9879    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 40  1  0  0  0  0
  2  6  2  0  0  0  0
  2 41  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 39  1  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7 27  2  0  0  0  0
  7 29  1  0  0  0  0
  7 39  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 33  2  0  0  0  0
  9 31  1  0  0  0  0
  9 34  2  0  0  0  0
 10 32  1  0  0  0  0
 10 35  2  0  0  0  0
 11 36  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 38  1  0  0  0  0
 21 26  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 37  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  1  0  0  0
 19 55  1  1  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 28 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
M  END
> <External_ID>
AZ1616

> <First Sample Reg. Date>
9/26/05

> <SAU Gyr IC50 (µM)>
0.012

> <SAU Gyr Ki (µM)>
0.0104

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.177

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1623
  -OEChem-02281814143D

 62 65  0     1  0  0  0  0  0999 V2000
    1.9752   -0.2389    1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -5.0995   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6756   -5.8905   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693   -5.9408   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -1.2614   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -0.7906   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692   -7.1912   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -2.2480   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1936   -5.6160    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -0.9067   -2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -4.7753   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -4.3552   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    2.5064    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    1.9313   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   -2.7850    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    3.7564    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    3.1942   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0076   -4.6358   -0.3887 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9492   -3.2052    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1638   -8.4321   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9317   -1.0959   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.2449    0.5155 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7302   -0.6397    2.9432 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -1.3555    0.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863   -7.2098   -0.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -3.0133   -0.7187 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.1176    1.4490    0.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3634   -5.0313   -0.6875 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8756   -5.8548    1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   -0.0557   -1.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    4.2047    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -1.6006   -3.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077   -2.2985   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -2.4589   -2.1749 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4049   -3.4174   -0.9391 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1480   -5.3307   -1.6400 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1198   -5.8122   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5057   -4.1626   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -4.3804   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -5.0713   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    2.1712    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    2.7517    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    2.1519   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    1.1672   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -3.3552    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901   -1.7205    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    4.5635    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    3.5756    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    2.9950   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963    3.5883   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6573   -5.3290    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513   -3.1231    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7332   -8.6052    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5297   -9.3181   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8844   -8.4042   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530   -0.4249   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817   -1.3231    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0704   -0.6164    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    0.6161    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5960   -8.0337    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7183   -4.8069   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -1.3630   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 35  1  0  0  0  0
  3  7  2  0  0  0  0
  3 36  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  2  0  0  0  0
  8 26  1  0  0  0  0
  8 34  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 31  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 33  1  0  0  0  0
 21 33  1  0  0  0  0
 22 27  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  1  0  0  0
 19 52  1  1  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 25 60  1  0  0  0  0
 28 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <External_ID>
AZ1623

> <First Sample Reg. Date>
10/4/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00128

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.175

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.7

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1625
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
   -6.7912   -1.5163    5.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615   -2.7713    5.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927   -2.8685    3.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4913   -1.5850    3.9706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9355   -3.6555    4.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7962   -0.5779    5.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3337   -3.1820    6.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5415   -4.6533    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0825   -3.2188    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 35  1  0  0  0  0
  4  8  2  0  0  0  0
  4 36  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 34  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  2  0  0  0  0
  9 31  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 10 34  1  0  0  0  0
 11 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 27  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 33  1  0  0  0  0
 20 33  1  0  0  0  0
 21 26  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 24 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <External_ID>
AZ1625

> <First Sample Reg. Date>
10/4/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
6.904

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.8

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1624
  -OEChem-02281814143D

 61 63  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3283   -0.9163    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -3.5355    3.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9869   -3.0084    2.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5539   -3.3235    3.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -5.3301    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -6.9443    2.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552   -0.6007    3.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203   -0.9983    1.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -6.8393    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8865   -1.2657    2.6179 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3479    0.1534    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2630   -1.4907    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2113   -1.2083    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681   -3.0539    4.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256   -4.6144    3.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9302   -3.1838    3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0392   -3.4802    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.4829    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -7.8195    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 33  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 32  1  0  0  0  0
 17 32  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 34  1  0  0  0  0
 29 34  2  0  0  0  0
 30 34  2  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  1  0  0  0
 15 44  1  1  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <External_ID>
AZ1624

> <First Sample Reg. Date>
10/4/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.371

> <Mean Human Prot binding (% free)>
5.25

> <Mean LogD>
0.08

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1621
  -OEChem-02281814143D

 69 72  0     1  0  0  0  0  0999 V2000
   14.9235    7.4189    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1515    7.9602    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2395    1.5987   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0397    7.4617    2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    0.4421    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9807    8.3171    2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    2.3549    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618    6.0314   -3.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715    1.7113   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6232    7.0168    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -0.8521    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608    6.4223   -5.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    6.8562   -5.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1110    3.6376    2.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    6.0209   -5.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7126    3.0215    2.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242    4.6063    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0737    5.1030    1.7809 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4196    5.2374    0.4017 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9107    8.9229    3.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9569    5.0967   -1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814    3.9864   -2.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    5.3313   -2.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    2.8800   -3.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    2.6967   -0.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6934    8.0093    3.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    3.2243    0.8955 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.3963    5.8243   -3.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113    2.6358   -2.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3971    5.6798    1.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632    5.8890   -3.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    1.0262   -1.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7471    7.8343    2.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523   -1.3775   -0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521   -1.5393    1.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2279    4.5924   -0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    0.7288    1.0390 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6132    6.8285   -0.5896 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.5730    8.1334    0.5117 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6879    7.2327   -5.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    5.5448   -5.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    7.9200   -5.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    6.7194   -6.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5352    3.5518    3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7728    3.0650    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    6.5365   -4.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    5.0423   -5.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972    1.9509    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0946    3.4739    2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381    5.1960    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    4.6078   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4890    5.6766    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3484    6.2939    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8570   10.0234    3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6922    8.6057    4.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9579    8.6328    3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5890    4.5850   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1529    6.1716   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066    4.9147   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    4.1198   -3.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    3.6664   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    6.0950   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707    5.2313   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503    3.1628   -4.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    1.9361   -3.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2882    8.1619    4.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    3.2158   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1676    5.0785    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456   -2.4317    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 38  1  0  0  0  0
  2  6  2  0  0  0  0
  2 39  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  2  0  0  0  0
  7 27  1  0  0  0  0
  7 37  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 31  2  0  0  0  0
  9 29  1  0  0  0  0
  9 32  2  0  0  0  0
 10 30  1  0  0  0  0
 10 33  2  0  0  0  0
 11 34  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 36  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  1  0  0  0
 19 53  1  1  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 26 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <External_ID>
AZ1621

> <First Sample Reg. Date>
9/26/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000988

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2161

> <Mean Human Prot binding (% free)>
3.6

> <Mean LogD>
1.13

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1627
  -OEChem-02281814143D

 55 57  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682   -2.8993    3.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367   -1.5661    3.6020 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0690   -3.1643    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5425   -4.6538    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -3.2846    4.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5943   -3.0217    4.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 29  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 30  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  1  0  0  0
 15 41  1  1  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <External_ID>
AZ1627

> <First Sample Reg. Date>
10/11/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00218

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.9572

> <Mean Human Prot binding (% free)>
3.5

> <Mean LogD>
1.06

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1630
  -OEChem-02281814143D

 53 55  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -8.8143    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -6.9129    0.8378 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -6.9182    1.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -8.3199    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -4.2429    3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -3.4522    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -5.1747    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -9.9059    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -8.4093    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -8.4991   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -6.4119    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  2  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 23 27  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <External_ID>
AZ1630

> <First Sample Reg. Date>
10/17/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00311

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
1.05

> <Mean Human Prot binding (% free)>
0.7

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1635
  -OEChem-02281814143D

 48 51  0     1  0  0  0  0  0999 V2000
   -3.4334   -6.1534    2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -6.1437    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -4.8062    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -3.8733    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -7.2928    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -2.5640    1.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -7.2879    0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -8.4770    1.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -4.5941    2.2381 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -3.9982    0.5993 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134   -7.0194    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -9.2711    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 29  1  0  0  0  0
  5  7  2  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
  9 28  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
 18 26  1  0  0  0  0
  1 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  1  0  0  0
 16 39  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <External_ID>
AZ1635

> <First Sample Reg. Date>
10/31/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.000644

> <Sau516 MIC (µg/ml)>
0.031

> <Sau516  MIC (µM)>
0.0633

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
1.55

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1628
  -OEChem-02281814143D

 70 73  0     1  0  0  0  0  0999 V2000
    8.1462   -2.4351  -13.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -2.5481  -12.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -4.4851   -5.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -3.8911  -11.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -4.7120   -6.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4286   -3.7125  -13.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -4.6105   -7.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -4.3133   -3.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306   -4.5466  -10.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301   -4.8299   -5.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -4.8920  -10.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -5.4321   -9.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -7.1362    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -4.9290    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -4.3897   -7.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -7.0143    2.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -4.8586    2.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -4.7520   -9.7507 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0791   -3.8725   -8.5038 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6251   -1.1837  -13.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073   -3.9638   -8.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -5.8956   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -4.6366   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000   -4.4744   -6.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -4.4271   -5.8586 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994   -4.5894  -12.8393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -4.6140   -8.0324 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2735   -5.8041    0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -4.7230   -3.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835   -4.2175  -10.7502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -3.8352   -3.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -5.3089  -10.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -5.2645   -4.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -6.1654    2.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -4.4062   -7.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -2.6129   -8.8541 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -4.8582   -7.7855 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992   -1.2422  -11.2103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3419   -4.3324  -14.9689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -5.5591  -11.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -3.9168  -10.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -5.4339   -9.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -6.4705   -9.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -7.7708    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -7.6113    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   -5.3143    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -3.9201    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -5.3283   -7.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -3.6496   -6.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -7.9993    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -6.6240    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -4.3949    2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -4.2554    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -5.7438   -9.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -3.7839   -8.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5867   -0.8681  -13.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671   -1.2951  -14.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076   -0.3570  -13.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -2.9247   -8.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -4.5748   -9.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8000   -4.0262   -8.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -6.7751   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -6.0627   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -3.7712   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -4.4452   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919   -5.5140   -6.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252   -3.8623   -6.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340   -5.5965  -12.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -5.1633   -3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -3.5290  -11.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 20  1  0  0  0  0
  2  4  2  0  0  0  0
  2 38  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 37  1  0  0  0  0
  6 26  1  0  0  0  0
  6 39  1  0  0  0  0
  7 25  2  0  0  0  0
  7 27  1  0  0  0  0
  7 37  1  0  0  0  0
  8 29  1  0  0  0  0
  8 31  2  0  0  0  0
  9 30  1  0  0  0  0
  9 32  2  0  0  0  0
 10 33  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 34  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 36  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 35  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  1  0  0  0
 19 55  1  1  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 26 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
M  END
> <External_ID>
AZ1628

> <First Sample Reg. Date>
10/13/05

> <SAU Gyr IC50 (µM)>
0.359

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>13.21

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1631
  -OEChem-02281814143D

 61 63  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -8.6238    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.9349   -4.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -8.2298    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.8084   -3.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -6.9443    1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -6.8027    0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.5798   -3.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -4.2429    3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -3.4522    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -5.1747    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -8.2774   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -8.1985    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -9.7116    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -2.0050   -4.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.3611   -5.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.7052   -4.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -8.5792    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -8.6548    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.5498   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.1909   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    1.3680   -3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.0406   -3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  1  0  0  0
 14 41  1  1  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 23 60  1  0  0  0  0
 25 61  1  0  0  0  0
M  END
> <External_ID>
AZ1631

> <First Sample Reg. Date>
10/17/05

> <SAU Gyr IC50 (µM)>
0.355

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.4

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1629
  -OEChem-02281814143D

 64 67  0     1  0  0  0  0  0999 V2000
    8.1462   -2.4351  -13.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -2.5481  -12.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -4.4851   -5.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -3.8911  -11.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -4.7120   -6.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4286   -3.7125  -13.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -4.6105   -7.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -4.3133   -3.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306   -4.5466  -10.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301   -4.8299   -5.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -4.8920  -10.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -5.4321   -9.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -7.1362    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -4.9290    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -4.3897   -7.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -7.0143    2.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -4.8586    2.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -4.7520   -9.7507 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0791   -3.8725   -8.5038 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6251   -1.1837  -13.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -5.8956   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -4.6366   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -4.4271   -5.8586 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994   -4.5894  -12.8393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -4.6140   -8.0324 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2735   -5.8041    0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -4.7230   -3.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835   -4.2175  -10.7502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -3.8352   -3.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -5.3089  -10.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897   -5.2606   -4.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -6.1654    2.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -4.4129   -7.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -2.6129   -8.8541 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -4.8582   -7.7855 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992   -1.2422  -11.2103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3419   -4.3324  -14.9689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -5.5591  -11.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -3.9168  -10.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -5.4339   -9.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -6.4705   -9.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -7.7708    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -7.6113    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   -5.3143    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -3.9201    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -5.3283   -7.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -3.6496   -6.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -7.9993    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -6.6240    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -4.3949    2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -4.2554    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -5.7438   -9.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -3.7839   -8.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5867   -0.8681  -13.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671   -1.2951  -14.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076   -0.3570  -13.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -6.7751   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -6.0627   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -3.7712   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -4.4452   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340   -5.5965  -12.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -5.1633   -3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -3.5290  -11.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558   -4.4893   -6.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 20  1  0  0  0  0
  2  4  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 24  1  0  0  0  0
  6 37  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 35  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 32  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  1  0  0  0
 19 53  1  1  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
> <External_ID>
AZ1629

> <First Sample Reg. Date>
10/13/05

> <SAU Gyr IC50 (µM)>
0.0323

> <SAU Gyr Ki (µM)>
0.0403

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
13.85

> <Mean Human Prot binding (% free)>
8.5

> <Mean LogD>
1.07

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1632
  -OEChem-02281814143D

 62 64  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0364   -3.1807    4.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3629   -1.3944    3.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102   -2.9031    3.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2632    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7069   -3.4597    4.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2312   -4.2584    4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2156   -2.7550    5.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7737   -2.7617    3.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3477   -1.1676    3.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489   -0.9532    4.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0762   -0.8918    3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179   -4.6600    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0732   -3.1878    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940   -3.0156    5.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 33  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 32  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 31  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  1  0  0  0
 15 43  1  1  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 23 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <External_ID>
AZ1632

> <First Sample Reg. Date>
10/18/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00142

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.9117

> <Mean Human Prot binding (% free)>
4

> <Mean LogD>
1.14

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1633
  -OEChem-02281814143D

 55 57  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.9349   -4.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.8084   -3.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -6.9604    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -6.8197    0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.5798   -3.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -4.2429    3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -3.4522    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -5.1747    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -2.0050   -4.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.3611   -5.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.7052   -4.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.5498   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.1909   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    1.3680   -3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.0406   -3.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -7.7997    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <External_ID>
AZ1633

> <First Sample Reg. Date>
10/18/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00662

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
1.018

> <Mean Human Prot binding (% free)>
6.4

> <Mean LogD>
0.92

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1634
  -OEChem-02281814143D

 58 60  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -3.1843    1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -4.3523    3.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -8.2556    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -6.9255    2.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -5.4698    1.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -6.8261    0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0942   -3.4581    2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847   -2.1745    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011   -3.1527    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -4.5810    4.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -3.4381    4.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -5.1800    3.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -8.5688   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -8.6682    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683   -8.6139    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679   -5.5845    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 26  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 29  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 27  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  1  0  0  0
 14 40  1  1  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 22 56  1  0  0  0  0
 24 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <External_ID>
AZ1634

> <First Sample Reg. Date>
10/31/05

> <SAU Gyr IC50 (µM)>
0.0918

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.914

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1636
  -OEChem-02281814143D

 55 57  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8169    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.8975    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -6.2402    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -3.1843    1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -4.3523    3.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.2051    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5705    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -6.9419    2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -6.8428    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -5.4698    1.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.9981    0.6015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0942   -3.4581    2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847   -2.1745    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011   -3.1527    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -4.5810    4.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -3.4381    4.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -5.1800    3.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -7.8230    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679   -5.5845    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 28  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 27  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <External_ID>
AZ1636

> <First Sample Reg. Date>
11/1/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00169

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.07

> <Mean Human Prot binding (% free)>
0.2

> <Mean LogD>
0.67

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1641
  -OEChem-02281814143D

 43 45  0     1  0  0  0  0  0999 V2000
   -1.9791   -3.7246   -2.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    1.7774   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    2.6591   -1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447    2.5435   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -4.7357   -1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    3.9372   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -2.4949   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    2.1098    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -6.1475   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -0.4122    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -1.4872    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -0.0499   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    0.9971    0.8997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7385    1.0173    0.1255 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7639    5.2419   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -2.4390   -2.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    3.8547   -0.4806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -1.3735   -0.4151 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0034    2.3453   -0.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    1.4580    0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    2.3614    1.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -7.0113   -1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -6.5386   -2.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -4.0610   -0.4685 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728    0.0830   -1.3163 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6265    2.2142   -3.0242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -3.8692   -3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -0.6394    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271   -0.4591    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -1.3954   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -2.4730    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -0.0625   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    0.1795   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    1.6926    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.7937    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    5.6867   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449    5.9647   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210    5.1562   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972    4.6408    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    3.1377    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    2.4125   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    1.3408   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -7.5098   -3.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <External_ID>
AZ1641

> <First Sample Reg. Date>
11/29/05

> <SAU Gyr IC50 (µM)>
0.291

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>8

> <Sau516  MIC (µM)>
>15.03

> <Mean Human Prot binding (% free)>
15

> <Mean LogD>
0.28

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1640
  -OEChem-02281814143D

 43 45  0     1  0  0  0  0  0999 V2000
    0.6984   -3.5912   -3.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    5.1844    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    6.2006    3.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    4.0626    2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -4.0805   -2.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    5.6687    4.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -2.2659   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    2.7274    2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -5.1304   -3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -0.0491    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -1.4134    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613   -0.4693   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    0.9032   -0.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5344    0.7765    1.1063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4881    6.2600    5.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    2.9658   -2.9439 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.0561   -2.5510   -2.7481 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.7089   -1.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    2.3609   -2.0304 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6148    4.3685    4.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -1.2602   -0.7440 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4489    2.0693    1.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    2.2947    2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -5.5220   -2.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -5.7356   -4.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -3.2089   -1.3161 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    5.3384    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    7.7849    3.0436 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -3.9593   -4.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -0.1898    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.4927    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -1.9261    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -2.0317    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -1.0168   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.3378   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    1.4160   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854    0.2709    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    6.7282    5.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    5.5070    6.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    7.0327    5.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    3.7322    4.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.5190    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -6.4611   -4.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  2  0  0  0  0
  1 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  CHG  2  16  -1  19   1
M  END
> <External_ID>
AZ1640

> <First Sample Reg. Date>
11/29/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.5627

> <Mean Human Prot binding (% free)>
2

> <Mean LogD>
0.53

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1639
  -OEChem-02281814143D

 46 48  0     1  0  0  0  0  0999 V2000
    0.6984   -3.5912   -3.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    5.1844    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    6.2006    3.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    4.0626    2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -4.0805   -2.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    5.6687    4.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -2.2659   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    2.7274    2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -5.1304   -3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -0.0491    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -1.4134    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613   -0.4693   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    0.9032   -0.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5344    0.7765    1.1063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4881    6.2600    5.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -6.7978   -4.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    2.9658   -2.9439 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.0561   -2.5510   -2.7481 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.7089   -1.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    2.3609   -2.0304 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6148    4.3685    4.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -1.2602   -0.7440 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4489    2.0693    1.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    2.2947    2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -5.5081   -2.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -5.7251   -4.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -3.2089   -1.3161 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    5.3384    0.6589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    7.7849    3.0436 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -3.9593   -4.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -0.1898    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.4927    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -1.9261    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -2.0317    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -1.0168   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.3378   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    1.4160   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854    0.2709    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    6.7282    5.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    5.5070    6.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    7.0327    5.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -7.1633   -5.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738   -7.6050   -4.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -6.4291   -5.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    3.7322    4.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.5190    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  2  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 19 20  2  0  0  0  0
  1 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  CHG  2  17  -1  20   1
M  END
> <External_ID>
AZ1639

> <First Sample Reg. Date>
11/29/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00346

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.8736

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1637
  -OEChem-02281814143D

 68 70  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -8.6689   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7925   -4.0448    5.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563   -6.2624    5.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -3.5355    3.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -8.2517    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995   -4.2362    5.0370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5539   -3.3235    3.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -5.3301    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -6.9279    2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -6.8225    0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273   -5.6318    4.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -8.3169   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -8.2649   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -9.7591   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7158   -4.4111    5.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6392   -4.5688    6.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9227   -2.9847    6.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -7.3276    5.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327   -6.1249    6.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -5.8078    5.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594   -4.1399    3.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -2.5639    3.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -8.6068    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -8.6555    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899   -3.8617    5.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.4829    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 35  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 33  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 32  1  0  0  0  0
 23 34  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  1  0  0  0
 15 45  1  1  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  1  0  0  0
 25 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
M  END
> <External_ID>
AZ1637

> <First Sample Reg. Date>
11/29/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00279

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.8673

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1642
  -OEChem-02281814143D

 62 64  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7925   -4.0448    5.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563   -6.2624    5.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -3.5355    3.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995   -4.2362    5.0370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5539   -3.3235    3.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -5.3301    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -6.9443    2.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -6.8393    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273   -5.6318    4.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7158   -4.4111    5.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6392   -4.5688    6.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9227   -2.9847    6.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -7.3276    5.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327   -6.1249    6.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -5.8078    5.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594   -4.1399    3.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -2.5639    3.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899   -3.8617    5.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.4829    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -7.8195    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 33  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 31  1  0  0  0  0
 17 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 32  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  1  0  0  0
 15 43  1  1  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  1  0  0  0
 23 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <External_ID>
AZ1642

> <First Sample Reg. Date>
12/2/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.031

> <Sau516  MIC (µM)>
0.0543

> <Mean Human Prot binding (% free)>
2.5

> <Mean LogD>
1.36

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1638
  -OEChem-02281814143D

 68 70  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -8.5415    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9290   -3.0690    4.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9400   -0.8589    4.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -8.1895    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279   -2.8796    3.7520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2631    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -6.9732    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -6.7661    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2929   -1.4841    3.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -8.1856    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -8.0973    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -9.6254    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6910   -2.6979    3.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1278   -4.1259    4.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0341   -2.5350    5.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671    0.2065    4.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371   -1.3257    5.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7595   -0.9832    5.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -4.6517    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0915   -3.1694    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -8.5482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -8.6334    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7858   -3.2589    4.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 35  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 33  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 32  1  0  0  0  0
 23 34  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  1  0  0  0
 15 45  1  1  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  6  0  0  0
 25 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
M  END
> <External_ID>
AZ1638

> <First Sample Reg. Date>
11/29/05

> <SAU Gyr IC50 (µM)>
0.0189

> <SAU Gyr Ki (µM)>
0.012

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.469

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1645
  -OEChem-02281814143D

 53 55  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088   -3.1212    2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -8.1895    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -5.3951    2.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -6.9732    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -6.7661    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800   -2.8386    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -2.2079    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991   -3.3632    3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -8.4530    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -8.6457    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -8.5492    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  2  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 26  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 28  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  1  0  0  0
 15 39  1  1  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <External_ID>
AZ1645

> <First Sample Reg. Date>
12/2/05

> <SAU Gyr IC50 (µM)>
0.0155

> <SAU Gyr Ki (µM)>
0.0122

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.043

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1643
  -OEChem-02281814143D

 62 64  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9290   -3.0690    4.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9400   -0.8589    4.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.5758    2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279   -2.8796    3.7520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0411   -3.3785    1.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.2631    2.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -6.9889    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -6.7835    1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2929   -1.4841    3.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6910   -2.6979    3.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1278   -4.1259    4.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0341   -2.5350    5.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671    0.2065    4.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371   -1.3257    5.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7595   -0.9832    5.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -4.6517    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0915   -3.1694    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7858   -3.2589    4.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.5291    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -7.7633    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 33  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 31  1  0  0  0  0
 17 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 32  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  1  0  0  0
 15 43  1  1  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  6  0  0  0
 23 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <External_ID>
AZ1643

> <First Sample Reg. Date>
12/2/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.031

> <Sau516  MIC (µM)>
0.0543

> <Mean Human Prot binding (% free)>
2.7

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1647
  -OEChem-02281814143D

 50 52  0     1  0  0  0  0  0999 V2000
   -3.0349    0.5572   -4.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    0.8110   -3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8968    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8164    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -6.2385    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -8.1519    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5701    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -6.9988    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -6.7325    1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    0.3319   -5.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -4.1405    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -8.3880    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -8.5385    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -8.6074    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    0.5840   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    2.1922   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 29  1  0  0  0  0
  5  8  2  0  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
  9 28  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 25  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 27  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  1  0  0  0
 16 40  1  1  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <External_ID>
AZ1647

> <First Sample Reg. Date>
12/12/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0044

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
1.061

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1644
  -OEChem-02281814143D

 68 70  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -8.6689   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983   -2.1868    3.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642   -6.3496    5.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -8.2517    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946   -4.2518    5.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -3.5355    3.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5539   -3.3235    3.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -5.3301    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -6.9279    2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -6.8225    0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3743   -5.6367    4.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -8.3169   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -8.2649   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -9.7591   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951   -1.5438    4.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873   -2.3023    4.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6361   -1.6685    2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -7.4065    5.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -6.2350    6.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -5.9435    6.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -8.6068    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -8.6555    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -3.8558    5.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -4.1489    5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432   -4.1604    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.4829    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 35  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 33  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 27  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  1  0  0  0
 15 45  1  1  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  6  0  0  0
 25 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
M  END
> <External_ID>
AZ1644

> <First Sample Reg. Date>
12/2/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00307

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.8673

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1646
  -OEChem-02281814143D

 62 64  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983   -2.1868    3.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642   -6.3496    5.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946   -4.2518    5.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -3.5355    3.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5539   -3.3235    3.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -5.3301    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -6.9443    2.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -6.8393    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3743   -5.6367    4.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951   -1.5438    4.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873   -2.3023    4.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6361   -1.6685    2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -7.4065    5.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -6.2350    6.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -5.9435    6.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -3.8558    5.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -4.1489    5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432   -4.1604    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.4829    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -7.8195    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 33  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 31  1  0  0  0  0
 17 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 25  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  1  0  0  0
 15 43  1  1  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  6  0  0  0
 23 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <External_ID>
AZ1646

> <First Sample Reg. Date>
12/5/05

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.031

> <Sau516  MIC (µM)>
0.0543

> <Mean Human Prot binding (% free)>
2.4

> <Mean LogD>
1.35

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1650
  -OEChem-02281814143D

 54 56  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -8.5415    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -8.1895    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -5.3941    2.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -6.9732    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370   -3.1510    2.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -6.7661    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -8.1856    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -8.0973    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -9.6254    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -8.5482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -8.6334    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -3.3757    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  2  0  0  0  0
  8 27  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 26  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 28  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  1  0  0  0
 15 40  1  1  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <External_ID>
AZ1650

> <First Sample Reg. Date>
2/6/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00226

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.957

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1651
  -OEChem-02281814143D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.8294    4.1270   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    2.4520    4.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    3.6069    5.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    1.6580    4.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    3.8932    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    3.4836    4.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.9831   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    0.3415    3.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    4.7860    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.0365   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -1.1492    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.9366    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.4067   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.4709   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.8940    1.3368 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9558    4.3753    5.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    3.0328   -0.6729 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    2.2952    4.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.7064   -1.0649 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2281    0.3180    2.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.6325    3.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989    4.4985    0.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    6.0748    0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195    2.2401   -0.0867 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.1209    4.2987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    4.9051    5.7210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    5.0851   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.9123    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -0.2361   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -2.0236   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -1.4378    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -0.3180    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -1.9702    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.2734   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.4224   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.3034   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -0.2963   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -1.6983    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    4.1405    6.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    4.2926    4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    5.4375    5.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    1.9431    4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    1.1489    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    6.6977    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <External_ID>
AZ1651

> <First Sample Reg. Date>
2/17/06

> <SAU Gyr IC50 (µM)>
0.0712

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
9.585

> <Mean Human Prot binding (% free)>
2.4

> <Mean LogD>
0.25

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1649
  -OEChem-02281814143D

 47 50  0     1  0  0  0  0  0999 V2000
   -1.2019    0.8802    4.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -4.8070   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -4.5222   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -5.3888   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -3.7265   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.7178    3.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4591    1.9584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -5.0545   -3.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -6.7093   -1.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8358   -1.9072 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.1005    5.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -5.7945   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.7671    3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -7.3148   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 19  1  0  0  0  0
  2  7  2  0  0  0  0
  2 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 29  1  0  0  0  0
  5  8  2  0  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 18  2  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <External_ID>
AZ1649

> <First Sample Reg. Date>
2/6/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0057

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
68.04

> <Mean Human Prot binding (% free)>
14.6

> <Mean LogD>
-0.65

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1654
  -OEChem-02281814143D

 47 49  0     1  0  0  0  0  0999 V2000
   -1.7104    4.4661    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    2.1433   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    4.2019   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    3.4117    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    2.4521    4.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    3.6069    5.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    1.6580    4.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    3.4834    4.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.9831   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    3.6356    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    0.3415    3.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.0365   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -1.1492    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.9366    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.4067   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.4709   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.8940    1.3368 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9556    4.3749    5.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    2.9833   -0.7215 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    2.2950    4.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.7064   -1.0649 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2281    0.3180    2.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    4.7181    1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -0.6327    3.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210    2.5015    0.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    2.1213    4.2982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    4.9052    5.7208 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    5.4676    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    1.3071   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    4.9900   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    0.9119    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -0.2363   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -2.0235   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -1.4379    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.3195    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -1.9707    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.2721   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -0.4202   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -1.3098   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -0.3023   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -1.6982    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    4.1402    6.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    4.2921    4.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    5.4372    5.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.9427    4.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387    1.1489    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6362    2.6423    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <External_ID>
AZ1654

> <First Sample Reg. Date>
3/10/06

> <SAU Gyr IC50 (µM)>
0.925

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
155.6

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.55

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1648
  -OEChem-02281814143D

 66 68  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -4.2419    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.2407    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014   -6.3765    5.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421   -0.1079    4.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057   -4.2661    5.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327   -2.2015    3.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -3.5355    3.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5539   -3.3235    3.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -5.3301    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -6.9443    2.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -6.8393    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177   -5.6541    4.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414   -1.3795    4.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613   -7.4356    5.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0605   -6.2471    6.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042   -5.9906    6.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    0.4955    5.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309   -0.2372    5.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4438    0.3928    4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4811   -4.1610    5.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   -3.8863    5.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5144   -2.3406    4.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6630   -1.6707    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4033   -4.1616    3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -2.4829    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -7.8195    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 35  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 32  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 26  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  1  0  0  0
 15 45  1  1  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 24 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <External_ID>
AZ1648

> <First Sample Reg. Date>
12/14/05

> <SAU Gyr IC50 (µM)>
0.000613

> <SAU Gyr Ki (µM)>
<0.00152

> <Sau516 MIC (µg/ml)>
0.0499

> <Sau516  MIC (µM)>
0.08567

> <Mean Human Prot binding (% free)>
2.04

> <Mean LogD>
1.05

> <Determination of pKa HA1>
3.391

> <Determination of pKa HA2>
11.84

> <Determination of pKa B1>
3.454

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1652
  -OEChem-02281814143D

 50 53  0     1  0  0  0  0  0999 V2000
   -1.2019    0.8802    4.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -4.8070   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -4.5222   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -5.3888   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -7.6812   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -3.7265   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.7178    3.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4591    1.9584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086   -5.0336   -3.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -6.7101   -1.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8358   -1.9072 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -8.6744   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -7.6591   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -7.4395   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 20  1  0  0  0  0
  2  7  2  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 30  1  0  0  0  0
  5  8  2  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 19  2  0  0  0  0
  9 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 25  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 22 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <External_ID>
AZ1652

> <First Sample Reg. Date>
2/20/06

> <SAU Gyr IC50 (µM)>
0.0124

> <SAU Gyr Ki (µM)>
0.0104

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.064

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1653
  -OEChem-02281814143D

 53 57  0     1  0  0  0  0  0999 V2000
    1.9374    3.1674    6.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    1.9882    7.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    3.1951    5.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    2.8914   -3.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    1.9558   -2.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    0.8078    6.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    2.0163    4.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    0.8428    5.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -0.7992   -4.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -1.3054   -4.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -1.7986   -3.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -2.5989   -4.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156    0.6555    2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -0.4114    7.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -1.7830   -2.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -1.6631    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -1.2045    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    1.1662    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    0.7244   -0.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4396   -0.7206   -1.1936 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3721   -3.6031   -4.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    3.1611   -3.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    1.8930    3.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    2.4147   -2.2933 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -2.8881   -3.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    1.6926   -1.8925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    0.1928    1.4811 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7975   -0.8432   -1.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -1.5587    6.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -2.5922   -3.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057   -0.1667    8.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -0.4331    4.0710 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.7621   -4.6058 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3753   -0.4650   -5.6001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    4.0758    6.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    1.9955    8.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    4.1223    4.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    3.3778   -4.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    1.4783   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -2.6812   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -1.7096    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -1.8574    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -1.3118    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.2709   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    2.1574    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.7368   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.0357   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -3.5298   -3.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -4.6330   -4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -3.4831   -5.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339   -3.7703   -3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -0.2486   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099   -0.9836    9.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  0  0  0  0
 13 23  2  0  0  0  0
 13 27  1  0  0  0  0
 13 32  1  0  0  0  0
 14 29  2  0  0  0  0
 14 31  1  0  0  0  0
 15 28  1  0  0  0  0
 15 30  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 28  1  0  0  0  0
 22 24  2  0  0  0  0
 24 26  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  6  0  0  0
 20 47  1  6  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 25 51  1  0  0  0  0
 28 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <External_ID>
AZ1653

> <First Sample Reg. Date>
2/28/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.843

> <Mean Human Prot binding (% free)>
0.8

> <Mean LogD>
0.74

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1655
  -OEChem-02281814143D

 52 55  0     1  0  0  0  0  0999 V2000
   -1.2019    0.8802    4.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -4.8070   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -4.5222   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -5.3888   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -8.9357   -2.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -3.7265   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.7178    3.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4591    1.9584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808   -6.7556   -1.9700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -5.0003   -3.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -7.6019   -2.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8358   -1.9072 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.1005    5.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -5.7945   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.7671    3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500   -9.6085   -2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096   -8.9969   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -9.2204   -2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -7.1180   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 20  1  0  0  0  0
  2  7  2  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 31  1  0  0  0  0
  5  8  2  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 19  2  0  0  0  0
  9 24  1  0  0  0  0
  9 30  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 25  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 26 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 22 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <External_ID>
AZ1655

> <First Sample Reg. Date>
3/17/06

> <SAU Gyr IC50 (µM)>
0.0196

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
8.01

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
2.32

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1656
  -OEChem-02281814143D

 57 59  0     1  0  0  0  0  0999 V2000
    2.8727    4.4131    1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    5.1305    2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -0.7240   -4.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    3.2941    2.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -1.9346   -4.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    4.4279    3.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -1.2112   -2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    0.0943   -5.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    2.2149    2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -2.6521   -5.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -0.6173    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -1.7122   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -0.1314    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    1.0041    0.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7477    0.4621    1.1408 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5374    4.6963    4.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    5.0028   -4.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    1.7590   -5.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    3.1348   -5.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543    3.5868   -1.1396 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7128   -0.3078   -2.7551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    1.7986   -0.6717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    2.7283   -0.9092 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6431    3.3133    3.7468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -1.1141   -0.6927 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5116    0.9008   -4.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    1.5213    1.4287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.0747   -6.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    2.0105    3.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -2.6316   -6.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -3.4213   -5.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    3.7075   -4.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -2.5863   -2.9170 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    4.8657    0.6163 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    6.5908    1.9102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -1.0568    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -0.1688   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -2.4316   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -2.2444    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -0.6234    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    0.2844   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6657    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    0.0105    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    5.2969    5.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    3.7659    4.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    5.2438    4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    5.4114   -3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    5.6548   -4.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    4.9260   -4.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104    1.8112   -5.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    1.3073   -6.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    3.7907   -6.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    3.0855   -5.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    2.6121    4.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    0.8394   -3.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    1.7898    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -3.9186   -6.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 21  2  0  0  0  0
  7 25  1  0  0  0  0
  7 33  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  2  0  0  0  0
 22 23  2  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  1  0  0  0
 15 43  1  1  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  CHG  2  20  -1  23   1
M  END
> <External_ID>
AZ1656

> <First Sample Reg. Date>
3/21/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1155

> <Mean Human Prot binding (% free)>
1.5

> <Mean LogD>
1.41

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1659
  -OEChem-02281814143D

 47 50  0     1  0  0  0  0  0999 V2000
   -1.1612   -4.4133   -3.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    4.9384    2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    6.3127    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    4.2203    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -4.7246   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    6.3926    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -2.7302   -1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    2.7476    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -5.8142   -1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.5961   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.8925   -2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.3711    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.5147    2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    1.3207    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.8206   -0.2671 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0573    0.1214    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    7.5564   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -3.2698   -2.9247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    5.1146    0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.5566   -1.2642 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2184    2.2350    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.0773    1.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -6.0330   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.2267    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.7152    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -6.6749   -3.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -3.5456   -0.8388 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    4.3066    3.8085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    7.6200    3.0325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -4.9904   -4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    1.0597   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    1.0861   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.0088   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.3598   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.9071    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.8138    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.0538    3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.4333    2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    1.3013    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    2.3617    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.4231    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    7.8655    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    7.3427   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    8.4269    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    4.8692   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.8442   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -7.4288   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
  1 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <External_ID>
AZ1659

> <First Sample Reg. Date>
4/14/06

> <SAU Gyr IC50 (µM)>
0.0178

> <SAU Gyr Ki (µM)>
0.0113

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
69.37

> <Mean Human Prot binding (% free)>
7.5

> <Mean LogD>
-0.39

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1658
  -OEChem-02281814143D

 50 53  0     1  0  0  0  0  0999 V2000
   -1.1612   -4.4133   -3.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    4.9384    2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    6.3127    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    4.2203    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -4.7246   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    6.3926    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -2.7302   -1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    2.7476    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -5.8142   -1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.5961   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.8925   -2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.3711    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.5147    2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    1.3207    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.8206   -0.2671 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0573    0.1214    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    7.5564   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -7.8029   -3.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -3.2698   -2.9247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    5.1146    0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.5566   -1.2642 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2184    2.2350    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.0773    1.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -6.0159   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.2267    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.7152    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -6.6667   -3.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -3.5456   -0.8388 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    4.3066    3.8085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    7.6200    3.0325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -4.9904   -4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    1.0597   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    1.0861   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.0088   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.3598   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.9071    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.8138    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.0538    3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.4333    2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    1.3013    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    2.3617    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.4231    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    7.8655    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    7.3427   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    8.4269    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489   -8.3784   -3.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -7.4674   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344   -8.4299   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    4.8692   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.8442   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 27  1  0  0  0  0
  1 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <External_ID>
AZ1658

> <First Sample Reg. Date>
4/14/06

> <SAU Gyr IC50 (µM)>
0.463

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>134.6

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1660
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
    1.5232    4.9384    2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    6.3127    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -4.4136   -3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    4.2203    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -4.7248   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    6.3926    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -2.7302   -1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -5.1941   -4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    2.7476    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -5.8107   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.5961   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.8925   -2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.3711    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.5147    2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    1.3207    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.8206   -0.2671 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0573    0.1214    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    7.5564   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -4.7242   -5.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408   -6.4881   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -3.2700   -2.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    5.1146    0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.5566   -1.2642 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2184    2.2350    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -6.2338   -4.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.0773    1.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -6.9578   -2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.2267    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.7152    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -5.4785   -1.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -3.5455   -0.8383 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    4.3066    3.8085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    7.6200    3.0325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    1.0597   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    1.0861   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.0088   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.3598   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.9071    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.8138    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.0538    3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.4333    2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    1.3013    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    2.3617    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.4231    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    7.8655    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    7.3427   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    8.4269    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -5.1326   -5.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -3.6277   -5.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -5.0208   -6.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499   -6.0789   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852   -7.3430   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412   -6.8092   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    4.8692   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.8442   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  2  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 20 30  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <External_ID>
AZ1660

> <First Sample Reg. Date>
4/14/06

> <SAU Gyr IC50 (µM)>
0.487

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>123.7

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1664
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
    1.5232    4.9384    2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    6.3127    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -4.4136   -3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    4.2203    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -4.7248   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    6.3926    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -2.7302   -1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -5.1941   -4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    2.7476    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -5.8107   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.5961   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.8925   -2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.3711    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.5147    2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    1.3207    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.8206   -0.2671 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0573    0.1214    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    7.5564   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -5.9056   -6.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -3.2700   -2.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    5.1146    0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.5566   -1.2642 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2539   -5.1912   -4.9215 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.2350    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -5.8371   -4.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.0773    1.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -6.9614   -2.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.2267    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.7152    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -5.5001   -1.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -3.5455   -0.8383 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    4.3066    3.8085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    7.6200    3.0325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    1.0597   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    1.0861   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.0088   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.3598   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.9071    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.8138    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.0538    3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.4333    2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    1.3013    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    2.3617    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.4231    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    7.8655    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    7.3427   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    8.4269    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -6.8866   -5.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -5.3446   -6.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -6.0451   -6.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    4.8692   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -4.6068   -4.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.8442   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -6.2412   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 23  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <External_ID>
AZ1664

> <First Sample Reg. Date>
4/14/06

> <SAU Gyr IC50 (µM)>
<0.0122

> <SAU Gyr Ki (µM)>
0.0103

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
14.8

> <Mean Human Prot binding (% free)>
2

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1657
  -OEChem-02281814143D

 74 77  0     1  0  0  0  0  0999 V2000
    1.6208   -8.0565    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -7.8127    1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    2.7710    4.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    2.7123    6.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -4.9913   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    2.5693    4.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -4.9904   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    2.4766    6.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -6.2253    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -2.8280   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    2.5362    2.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -6.0649   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.8602   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -0.5912    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -1.0265    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.3734    0.6473 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1922    0.4220    0.4150 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8801    2.3220    7.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    0.4027    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -1.1363    5.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -2.7584    7.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -0.3699    5.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -4.1161    4.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -2.9334    4.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -5.9665    2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -7.0645   -0.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -3.7522    0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    2.3918    5.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -6.6361    1.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -1.4544    0.0928 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2845    1.5498    2.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    3.3458    2.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -7.2838   -1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -5.6557   -1.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    0.8664    1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585   -4.8555    2.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -1.8002    5.5983 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -3.3783   -0.9272 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827    3.0416    3.9666 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    2.9005    7.3616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -8.8958   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -8.3550    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    0.9387   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838    1.5009    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -0.6230    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -0.9555   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -1.6877    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -1.1041    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    2.3672    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    0.4681   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    1.2673    8.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    2.6705    7.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    2.9098    8.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    0.7595    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    0.7690   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -0.6898    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.5710    4.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -1.9487    5.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -0.4692    6.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -3.1596    7.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -2.1212    8.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -3.6008    7.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -0.7258    5.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    0.2109    4.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    0.3102    6.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -3.7498    3.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -4.7861    4.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -3.3044    4.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -2.3229    3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -5.6424    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -6.6732    3.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    2.2249    5.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    0.8757    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -6.3877   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 39  1  0  0  0  0
  4  8  2  0  0  0  0
  4 40  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 38  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 26  2  0  0  0  0
  9 29  1  0  0  0  0
 10 27  2  0  0  0  0
 10 30  1  0  0  0  0
 10 38  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  2  0  0  0  0
 12 33  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 35  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 21 37  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 29  1  0  0  0  0
 25 36  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  1  0  0  0
 17 50  1  1  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 28 72  1  0  0  0  0
 31 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <External_ID>
AZ1657

> <First Sample Reg. Date>
4/3/06

> <SAU Gyr IC50 (µM)>
<0.011

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.3971

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1661
  -OEChem-02281814143D

 63 66  0     1  0  0  0  0  0999 V2000
    1.5232    4.9384    2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    6.3127    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -4.4136   -3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    4.2203    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -4.7248   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    6.3926    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -2.7302   -1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -5.1941   -4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    2.7476    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -5.8107   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.5961   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.8925   -2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.3711    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.5147    2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    1.3207    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.8206   -0.2671 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0573    0.1214    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    7.5564   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926   -6.2630    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0569   -6.4474   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -5.9056   -6.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408   -6.4881   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -3.2700   -2.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    5.1146    0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.5566   -1.2642 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2539   -5.1912   -4.9215 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.2350    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -5.8371   -4.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.0773    1.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -6.9578   -2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.2267    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.7152    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -5.4785   -1.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -3.5455   -0.8383 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    4.3066    3.8085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    7.6200    3.0325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    1.0597   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    1.0861   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.0088   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.3598   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.9071    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.8138    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.0538    3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.4333    2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    1.3013    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    2.3617    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.4231    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    7.8655    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    7.3427   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    8.4269    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137   -5.3014    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4133   -7.0597    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491   -6.2885    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5867   -5.4902   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915   -7.2512   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729   -6.6042   -3.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -6.8866   -5.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -5.3446   -6.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -6.0451   -6.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290   -7.4561   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    4.8692   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -4.6068   -4.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.8442   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 34  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 33  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <External_ID>
AZ1661

> <First Sample Reg. Date>
4/14/06

> <SAU Gyr IC50 (µM)>
0.27

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>114.2

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1665
  -OEChem-02281814143D

 61 64  0     1  0  0  0  0  0999 V2000
    1.5232    4.9384    2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    6.3127    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -4.4136   -3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    4.2203    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -4.7248   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    6.3926    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -2.7302   -1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -5.1941   -4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    2.7476    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -5.8107   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.5961   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.8925   -2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.3711    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.5147    2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    1.3207    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.8206   -0.2671 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0573    0.1214    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    7.5564   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -4.8649   -7.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -5.1570   -6.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -5.6153   -6.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -3.2700   -2.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    5.1146    0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.5566   -1.2642 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6376   -4.5173   -5.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.2350    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -6.4292   -4.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.0773    1.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341   -6.4172   -2.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.2267    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.7152    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -6.1806   -0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -4.4866   -6.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -3.5455   -0.8383 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    4.3066    3.8085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    7.6200    3.0325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    1.0597   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    1.0861   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.0088   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.3598   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.9071    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.8138    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.0538    3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.4333    2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    1.3013    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    2.3617    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.4231    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    7.8655    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    7.3427   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    8.4269    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -3.9753   -6.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -5.3750   -7.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -5.5424   -6.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -4.4388   -7.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -6.0132   -6.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -6.1010   -7.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -6.3144   -6.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    4.8692   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -3.5076   -5.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.8442   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -6.9279   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 34  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 33  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <External_ID>
AZ1665

> <First Sample Reg. Date>
4/14/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0061

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
6.844

> <Mean Human Prot binding (% free)>
2.8

> <Mean LogD>
0.67

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1663
  -OEChem-02281814143D

 52 55  0     1  0  0  0  0  0999 V2000
    1.5232    4.9384    2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    6.3127    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -4.4136   -3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    4.2203    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -4.7248   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    6.3926    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -2.7302   -1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -5.1941   -4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    2.7476    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -5.8107   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.5961   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.8925   -2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.3711    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.5147    2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    1.3207    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.8206   -0.2671 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0573    0.1214    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    7.5564   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -4.7242   -5.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -3.2700   -2.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    5.1146    0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.5566   -1.2642 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2184    2.2350    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -6.2338   -4.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.0773    1.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -6.9614   -2.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.2267    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.7152    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -5.5001   -1.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -3.5455   -0.8383 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    4.3066    3.8085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    7.6200    3.0325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    1.0597   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    1.0861   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.0088   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.3598   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.9071    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.8138    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.0538    3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.4333    2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    1.3013    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    2.3617    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.4231    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    7.8655    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    7.3427   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    8.4269    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -5.1326   -5.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -3.6277   -5.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -5.0208   -6.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    4.8692   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.8442   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -6.2412   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  2  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 26  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <External_ID>
AZ1663

> <First Sample Reg. Date>
4/14/06

> <SAU Gyr IC50 (µM)>
<0.0177

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.947

> <Mean Human Prot binding (% free)>
3.5

> <Mean LogD>
-0.07

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1666
  -OEChem-02281814143D

 52 54  0     1  0  0  0  0  0999 V2000
   -4.2449    1.6387   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -4.6879   -1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -6.0968   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -4.1606   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671    1.7421   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -6.3876   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    0.9316   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.7380    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051    2.1786   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   -0.3226    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -0.3866    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113    0.2202   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -0.6372    0.7621 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9629    0.2819   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -7.6758    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952    3.0067   -1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    1.8226    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.4008   -2.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    1.1745   -1.9478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -5.2030    0.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    0.4481   -0.1845 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.0188   -2.0371    0.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -2.2646    0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819    2.2389    0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9422    2.5473   -1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.6164   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -0.1147   -1.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965    1.2386    0.4153 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -3.8206   -2.4944 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -7.2184   -2.3427 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162    1.8907   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.6757    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -1.0289    2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -1.4334    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -0.0486    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    0.9694   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -0.7614   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.4766    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -7.9679   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -7.6368    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -8.4922    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6608    3.2596   -2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3414    3.8842   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9140    2.2109   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    2.8486    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    1.6379   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    1.1281    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.0804   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    1.4922   -2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    0.0165   -3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -5.1121    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -2.4775    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
  1 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <External_ID>
AZ1666

> <First Sample Reg. Date>
4/21/06

> <SAU Gyr IC50 (µM)>
0.169

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
16.76

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1668
  -OEChem-02281814143D

 47 50  0     1  0  0  0  0  0999 V2000
   -1.2730   -4.8070   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    0.7210    3.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    5.1303    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    6.5007    2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -4.5222   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    6.7991    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    0.8800    4.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -5.3888   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6513    8.0590    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -3.7265   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.7176    3.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    0.4590    1.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    5.6563    0.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -5.0545   -3.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -6.7093   -1.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8358   -1.9072 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    4.2705    3.6804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    7.5750    3.7806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    1.2256    5.6921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -5.7945   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    0.7668    3.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    8.6477    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    7.8799    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    8.6925    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    5.5795   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -7.3148   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 29  1  0  0  0  0
  4  7  2  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 18  2  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <External_ID>
AZ1668

> <First Sample Reg. Date>
4/24/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00126

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
15.85

> <Mean Human Prot binding (% free)>
6.4

> <Mean LogD>
-0.18

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1669
  -OEChem-02281814143D

 49 51  0     1  0  0  0  0  0999 V2000
   -4.2449    1.6387   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -4.6879   -1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -6.0968   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -4.1606   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671    1.7421   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -6.3876   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    0.9316   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.7380    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051    2.1786   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   -0.3226    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -0.3866    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113    0.2202   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -0.6372    0.7621 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9629    0.2819   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -7.6758    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    1.8226    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.4008   -2.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    1.1745   -1.9478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -5.2030    0.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    0.4481   -0.1845 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.0188   -2.0371    0.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -2.2646    0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983    2.2460    0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    2.5503   -1.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.6164   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -0.1147   -1.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965    1.2386    0.4153 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -3.8206   -2.4944 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -7.2184   -2.3427 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162    1.8907   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.6757    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -1.0289    2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -1.4334    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -0.0486    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    0.9694   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -0.7614   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.4766    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -7.9679   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -7.6368    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -8.4922    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    2.8486    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    1.6379   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    1.1281    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.0804   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    1.4922   -2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    0.0165   -3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -5.1121    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -2.4775    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8794    2.8535   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
  1 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <External_ID>
AZ1669

> <First Sample Reg. Date>
4/24/06

> <SAU Gyr IC50 (µM)>
<0.0115

> <SAU Gyr Ki (µM)>
0.00549

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.317

> <Mean Human Prot binding (% free)>
1.8

> <Mean LogD>
0.24

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1662
  -OEChem-02281814143D

 67 70  0     1  0  0  0  0  0999 V2000
    1.5232    4.9384    2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    6.3127    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -4.4136   -3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    4.2203    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -4.7248   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    6.3926    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -2.7302   -1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -5.1941   -4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    2.7476    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -5.8107   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.5961   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.8925   -2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.3711    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.5147    2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    1.3207    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.8206   -0.2671 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0573    0.1214    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    7.5564   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1552   -5.9094   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -8.4984   -4.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -5.9056   -6.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408   -6.4881   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -7.3023   -5.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -3.2700   -2.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    5.1146    0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.5566   -1.2642 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2539   -5.1912   -4.9215 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.2350    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -5.8371   -4.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.0773    1.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -6.9578   -2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.2267    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.7152    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -5.4785   -1.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -7.2122   -5.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -3.5455   -0.8383 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    4.3066    3.8085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    7.6200    3.0325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    1.0597   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    1.0861   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.0088   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.3598   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.9071    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.8138    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.0538    3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.4333    2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    1.3013    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    2.3617    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.4231    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    7.8655    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    7.3427   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    8.4269    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761   -5.5755    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6238   -5.0601   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9408   -6.6543    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -8.3912   -4.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -9.0596   -5.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -9.0303   -4.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -5.3403   -6.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -5.9565   -6.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -6.8201   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731   -7.3360   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -7.8498   -6.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005   -7.8636   -5.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    4.8692   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -4.6068   -4.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.8442   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 37  1  0  0  0  0
  2  6  2  0  0  0  0
  2 38  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 36  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
M  END
> <External_ID>
AZ1662

> <First Sample Reg. Date>
4/14/06

> <SAU Gyr IC50 (µM)>
0.226

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
27.1

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1667
  -OEChem-02281814143D

 50 53  0     1  0  0  0  0  0999 V2000
   -1.2730   -4.8070   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    0.7210    3.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    5.1303    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    6.5007    2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -4.5222   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    6.7991    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    0.8800    4.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -5.3888   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6513    8.0590    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -7.6812   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -3.7265   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.7176    3.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    0.4590    1.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    5.6563    0.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086   -5.0336   -3.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -6.7101   -1.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8358   -1.9072 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    4.2705    3.6804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    7.5750    3.7806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    1.2256    5.6921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -5.7945   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    0.7668    3.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    8.6477    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    7.8799    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    8.6925    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -8.6744   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -7.6591   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -7.4395   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    5.5795   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 30  1  0  0  0  0
  4  7  2  0  0  0  0
  4 31  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 19  2  0  0  0  0
  9 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 25  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 22 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <External_ID>
AZ1667

> <First Sample Reg. Date>
4/24/06

> <SAU Gyr IC50 (µM)>
0.04

> <SAU Gyr Ki (µM)>
0.00823

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.9637

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1673
  -OEChem-02281814143D

 58 62  0     1  0  0  0  0  0999 V2000
    0.0303    0.7210    3.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    5.1303    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    6.5007    2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    6.7991    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    0.8800    4.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -8.3548    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -7.6487    3.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1436   -7.4933    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6513    8.0590    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.7176    3.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    0.4590    1.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    5.6563    0.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4990   -6.2411    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -7.1368   -0.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -6.4497   -1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -4.9279   -3.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    4.2705    3.6804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    7.5750    3.7806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    1.2256    5.6921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    0.7668    3.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004   -9.4305    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -7.9834    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -6.8022    3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -8.2505    3.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449   -8.0096    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    8.6477    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    7.8799    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    8.6925    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    5.5795   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -5.3933    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -5.5101   -4.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 35  1  0  0  0  0
  3  7  2  0  0  0  0
  3 36  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 34  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 37  1  0  0  0  0
  9 22  2  0  0  0  0
  9 27  1  0  0  0  0
  9 34  1  0  0  0  0
 10 28  1  0  0  0  0
 10 30  2  0  0  0  0
 11 29  1  0  0  0  0
 11 31  2  0  0  0  0
 12 32  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
  1 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  1  0  0  0
 19 50  1  0  0  0  0
 20 51  1  1  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 25 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <External_ID>
AZ1673

> <First Sample Reg. Date>
5/8/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
NV

> <Sau516  MIC (µM)>
NV

> <Mean Human Prot binding (% free)>
0.7

> <Mean LogD>
1.06

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1670
  -OEChem-02281814143D

 58 62  0     1  0  0  0  0  0999 V2000
   -1.8824   -7.1662   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -6.8559   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -6.1614   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    0.8802    4.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -5.5370   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -4.8204   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -4.5328   -1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -5.2398   -3.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068   -7.0590   -5.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.7178    3.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -3.7237   -0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4591    1.9584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.3581   -6.2394   -4.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -4.1676   -3.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540   -5.9384   -5.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -2.8360   -1.9031 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -8.1979   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -7.6576   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -6.4154    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.1005    5.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.7671    3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763   -6.8445   -6.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889   -7.9356   -5.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572   -7.2517   -6.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -7.1290   -4.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 35  1  0  0  0  0
 10 12  2  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 21  1  0  0  0  0
 12 26  1  0  0  0  0
 13 24  2  0  0  0  0
 13 28  1  0  0  0  0
 13 34  1  0  0  0  0
 14 29  1  0  0  0  0
 14 31  2  0  0  0  0
 15 30  1  0  0  0  0
 15 32  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 30  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 25 27  1  0  0  0  0
 29 33  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  1  0  0  0
 20 49  1  1  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 26 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <External_ID>
AZ1670

> <First Sample Reg. Date>
4/24/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00106

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1147

> <Mean Human Prot binding (% free)>
1.167

> <Mean LogD>
>3.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1675
  -OEChem-02281814143D

 59 62  0     1  0  0  0  0  0999 V2000
   -5.4738   -5.0936    3.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654   -4.4974    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -1.0832   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -3.2531    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188   -4.9541    3.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -3.9799    1.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -6.9681    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -6.8098    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059   -1.8770    0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826   -5.6162    4.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -4.4010    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -0.0337   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -1.2074   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -1.4098   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -3.6286   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758   -3.4242    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -7.7899    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  8  2  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 10 33  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 31  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 25  1  0  0  0  0
 21 32  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  1  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 24 57  1  0  0  0  0
 27 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <External_ID>
AZ1675

> <First Sample Reg. Date>
5/11/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00138

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1066

> <Mean Human Prot binding (% free)>
7.083

> <Mean LogD>
>2.45

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1674
  -OEChem-02281814143D

 62 65  0     1  0  0  0  0  0999 V2000
   -5.4738   -5.0936    3.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654   -4.4974    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -8.2070    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -1.0832   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -3.2531    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188   -4.9541    3.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -3.9799    1.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -6.9606    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -6.7821    1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059   -1.8770    0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826   -5.6162    4.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -4.4010    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583   -8.4837    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -8.5730    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -8.6463    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -0.0337   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -1.2074   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -1.4098   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -3.6286   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758   -3.4242    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 35  1  0  0  0  0
  4  8  2  0  0  0  0
  4 36  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
 10 24  2  0  0  0  0
 10 27  1  0  0  0  0
 10 34  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 32  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 26  1  0  0  0  0
 22 33  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  1  0  0  0
 17 46  1  1  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 25 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <External_ID>
AZ1674

> <First Sample Reg. Date>
5/11/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0334

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.794

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1676
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
   -5.5281   -5.3146    3.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -4.2062    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -8.1848    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926   -5.3542    2.8951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340   -3.5526    2.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -6.9770    1.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -6.7618    1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860   -6.0858    3.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1475   -3.8347    2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -8.4446    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -8.6409    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -8.5481    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300   -2.6901    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  8  2  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  2  0  0  0  0
 10 25  1  0  0  0  0
 10 31  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 30  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <External_ID>
AZ1676

> <First Sample Reg. Date>
5/11/06

> <SAU Gyr IC50 (µM)>
0.0134

> <SAU Gyr Ki (µM)>
0.0677

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.948

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1672
  -OEChem-02281814143D

 68 71  0     1  0  0  0  0  0999 V2000
    0.0303    0.7210    3.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    5.1303    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    6.5007    2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    6.7991    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    0.8800    4.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6513    8.0590    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -9.9381   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -6.6294    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -8.5592   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -7.4920    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -7.6820    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.7176    3.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    0.4590    1.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    5.6563    0.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3346   -6.4003    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -7.0077   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -6.5778   -2.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -4.7689   -2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -9.1200   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -6.8670    1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    4.2705    3.6804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    7.5750    3.7806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    1.2256    5.6921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    0.7668    3.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    8.6477    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    7.8799    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    8.6925    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243  -10.3512   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194  -10.7467   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -9.3296   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -6.1501    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -7.5774    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -5.9700    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -9.3866   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -7.9825   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -8.4492    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -6.8422    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -8.1257    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    5.5795   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -5.6778    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -5.3504   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 39  1  0  0  0  0
  3  7  2  0  0  0  0
  3 40  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 27  1  0  0  0  0
  8 25  1  0  0  0  0
  8 41  1  0  0  0  0
  9 24  2  0  0  0  0
  9 29  1  0  0  0  0
  9 38  1  0  0  0  0
 10 30  1  0  0  0  0
 10 32  2  0  0  0  0
 11 31  1  0  0  0  0
 11 33  2  0  0  0  0
 12 34  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 31  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
  1 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  1  0  0  0
 17 50  1  1  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 27 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <External_ID>
AZ1672

> <First Sample Reg. Date>
5/8/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.488

> <Mean Human Prot binding (% free)>
4.3

> <Mean LogD>
0.68

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1671
  -OEChem-02281814143D

 61 64  0     1  0  0  0  0  0999 V2000
    0.0303    0.7210    3.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    5.1303    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    6.5007    2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    6.7991    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    0.8800    4.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6513    8.0590    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198   -7.6738    4.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -7.4933    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -8.0715    2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.7176    3.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    0.4590    1.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    5.6563    0.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4990   -6.2411    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -7.1368   -0.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -6.4497   -1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -4.9279   -3.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -7.1723    3.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    4.2705    3.6804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    7.5750    3.7806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    1.2256    5.6921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    0.7668    3.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    8.6477    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    7.8799    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    8.6925    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -6.9594    4.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -8.6352    4.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -7.8103    3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -7.3041    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -8.1780    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -9.0205    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -8.2389    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    5.5795   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -5.3933    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -5.5101   -4.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 36  1  0  0  0  0
  3  7  2  0  0  0  0
  3 37  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 38  1  0  0  0  0
  9 22  2  0  0  0  0
  9 27  1  0  0  0  0
  9 35  1  0  0  0  0
 10 28  1  0  0  0  0
 10 30  2  0  0  0  0
 11 29  1  0  0  0  0
 11 31  2  0  0  0  0
 12 32  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 29  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 34  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
  1 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  1  0  0  0
 17 47  1  1  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 25 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <External_ID>
AZ1671

> <First Sample Reg. Date>
5/8/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
NV

> <Sau516  MIC (µM)>
NV

> <Mean Human Prot binding (% free)>
3.5

> <Mean LogD>
0.75

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1679
  -OEChem-02281814143D

 48 51  0     1  0  0  0  0  0999 V2000
   -1.1943    1.1742    4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -4.8070   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.2428    3.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.0376    2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -4.5222   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -5.3888   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    0.3754    3.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -3.7265   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -5.0545   -3.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -6.7093   -1.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8358   -1.9072 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    1.6593    4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -5.7945   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.7607    3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.6915    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -7.3148   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 29  1  0  0  0  0
  6  9  2  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 10 23  1  0  0  0  0
 10 28  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  2  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 24  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 21 46  1  0  0  0  0
 24 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <External_ID>
AZ1679

> <First Sample Reg. Date>
5/19/06

> <SAU Gyr IC50 (µM)>
<0.0146

> <SAU Gyr Ki (µM)>
0.00839

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>136.4

> <Mean Human Prot binding (% free)>
7.267

> <Mean LogD>
-0.6633

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1678
  -OEChem-02281814143D

 51 54  0     1  0  0  0  0  0999 V2000
   -1.1943    1.1742    4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -4.8070   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.2428    3.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.0376    2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -4.5222   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -5.3888   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -7.6812   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    0.3754    3.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -3.7265   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086   -5.0336   -3.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -6.7101   -1.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8358   -1.9072 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    1.6593    4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -5.7945   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.7607    3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.6915    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -8.6744   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -7.6591   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -7.4395   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 30  1  0  0  0  0
  6  9  2  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 21  2  0  0  0  0
 10 24  1  0  0  0  0
 10 29  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 19 28  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 22 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <External_ID>
AZ1678

> <First Sample Reg. Date>
5/19/06

> <SAU Gyr IC50 (µM)>
0.0909

> <SAU Gyr Ki (µM)>
0.0375

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
16.55

> <Mean Human Prot binding (% free)>
1.4

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1677
  -OEChem-02281814143D

 52 55  0     1  0  0  0  0  0999 V2000
   -5.5281   -5.3146    3.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -4.2062    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926   -5.3542    2.8951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340   -3.5526    2.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -6.9926    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -6.7792    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860   -6.0858    3.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1475   -3.8347    2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300   -2.6901    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -7.7590    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  8  2  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 21  2  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 29  1  0  0  0  0
 19 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <External_ID>
AZ1677

> <First Sample Reg. Date>
5/11/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.0016

> <Sau516 MIC (µg/ml)>
0.63

> <Sau516  MIC (µM)>
1.353

> <Mean Human Prot binding (% free)>
0.8

> <Mean LogD>
>2.5

> <Determination of pKa HA1>
2.37

> <Determination of pKa HA2>
10.84

> <Determination of pKa B1>
7.08

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1680
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
    5.8840   -4.5041   -3.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737   -4.0343   -2.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -7.9248   -1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688   -1.0465    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -3.0798   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -4.4126   -3.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -3.6453   -1.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -6.7029   -2.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -6.5214   -1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -1.6853   -0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   -4.9037   -4.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -3.9468   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -8.1949   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -8.1701   -3.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -8.4770   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712    0.0217    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -1.1987    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -1.4832    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -3.5648    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5638   -3.2711    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  8  2  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 10 33  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 32  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 25  1  0  0  0  0
 21 31  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  1  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 24 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <External_ID>
AZ1680

> <First Sample Reg. Date>
5/23/06

> <SAU Gyr IC50 (µM)>
0.0292

> <SAU Gyr Ki (µM)>
0.0158

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.667

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1681
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
    5.8840   -4.5041   -3.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737   -4.0343   -2.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688   -1.0465    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -3.0798   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -4.4126   -3.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -3.6453   -1.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -6.6396   -2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -6.6374   -1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -1.6853   -0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   -4.9037   -4.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -3.9468   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712    0.0217    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -1.1987    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -1.4832    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -3.5648    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5638   -3.2711    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -7.6038   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  8  2  0  0  0  0
  4 34  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
 10 22  2  0  0  0  0
 10 25  1  0  0  0  0
 10 32  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 31  1  0  0  0  0
 19 30  1  0  0  0  0
 20 24  1  0  0  0  0
 20 30  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 26 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <External_ID>
AZ1681

> <First Sample Reg. Date>
5/23/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00207

> <Sau516 MIC (µg/ml)>
<0.143

> <Sau516  MIC (µM)>
<0.2327

> <Mean Human Prot binding (% free)>
2.886

> <Mean LogD>
1.745

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1683
  -OEChem-02281814143D

 48 51  0     1  0  0  0  0  0999 V2000
    6.1231   -4.8505   -2.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -3.5962   -3.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -5.0285   -2.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245   -2.9942   -3.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -6.5722   -2.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -6.7215   -1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8659   -5.6346   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897   -3.0936   -3.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -2.0551   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -7.6886   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  8  2  0  0  0  0
  4 31  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 10 23  1  0  0  0  0
 10 29  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  2  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 28  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  1  0  0  0
 17 41  1  1  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <External_ID>
AZ1683

> <First Sample Reg. Date>
5/23/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00165

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.913

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
>2.665

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1682
  -OEChem-02281814143D

 51 54  0     1  0  0  0  0  0999 V2000
    6.1231   -4.8505   -2.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -3.5962   -3.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -8.1296   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -5.0285   -2.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245   -2.9942   -3.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -6.5545   -2.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -6.7067   -1.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8659   -5.6346   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897   -3.0936   -3.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -8.5538   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -8.5431   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -8.3694   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -2.0551   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  8  2  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 21  2  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 29  1  0  0  0  0
 19 28  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <External_ID>
AZ1682

> <First Sample Reg. Date>
5/23/06

> <SAU Gyr IC50 (µM)>
0.0297

> <SAU Gyr Ki (µM)>
0.0258

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.9973

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1684
  -OEChem-02281814143D

 53 56  0     1  0  0  0  0  0999 V2000
   -0.0067   -4.2342    3.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    5.1155   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    6.5256   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    4.5902   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   -4.6691    2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    6.8192   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.6000    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.1674   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372   -5.8316    2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.8277    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.4800   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6379    2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.3100    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    0.3119   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.2080   -2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.9771    0.1555 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1154    0.1667   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    8.1097    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -7.8191    4.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -3.0480    3.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    5.6351    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.4160    1.4772 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2075    2.3776   -0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    2.7814   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -6.1464    2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    0.7579    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    0.2730   -1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -6.6183    3.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -3.5546    1.4714 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    4.2448   -3.0863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    7.6456   -2.7567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -4.7476    4.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.2761    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    1.3773    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    0.0921   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    1.5512   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.0469    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.7066    3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.8920   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.7680   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.9151   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -0.7274   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -1.2965   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.0133   -3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.6275   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    8.4186    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    8.0644    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    8.9175   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -8.3307    5.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -8.4686    3.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -7.5602    4.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    5.5461    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    2.7793   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
  1 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <External_ID>
AZ1684

> <First Sample Reg. Date>
5/26/06

> <SAU Gyr IC50 (µM)>
0.0791

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
8.174

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1688
  -OEChem-02281814143D

 50 53  0     1  0  0  0  0  0999 V2000
   -0.0067   -4.2342    3.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    5.1155   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    6.5256   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    4.5902   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   -4.6691    2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    6.8192   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.6000    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.1674   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372   -5.8316    2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.8277    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.4800   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6379    2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.3100    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    0.3119   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.2080   -2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.9771    0.1555 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1154    0.1667   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    8.1097    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -3.0480    3.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    5.6351    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.4160    1.4772 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2075    2.3776   -0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    2.7814   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445   -6.1633    2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    0.7579    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    0.2730   -1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -6.6285    3.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -3.5546    1.4714 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    4.2448   -3.0863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    7.6456   -2.7567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -4.7476    4.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.2761    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    1.3773    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    0.0921   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    1.5512   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.0469    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.7066    3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.8920   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.7680   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.9151   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -0.7274   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -1.2965   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.0133   -3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.6275   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    8.4186    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    8.0644    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    8.9175   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    5.5461    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    2.7793   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -7.4327    3.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
  1 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <External_ID>
AZ1688

> <First Sample Reg. Date>
5/26/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00186

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.207

> <Mean Human Prot binding (% free)>
3

> <Mean LogD>
0.4

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1691
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
    1.3871    5.1155   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    6.5256   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -4.2342    3.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    4.5902   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -4.6688    2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    6.8192   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.6000    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -4.9317    4.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.1674   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -5.8287    2.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.8277    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.4800   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6379    2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.3100    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    0.3119   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.2080   -2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.9771    0.1555 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1154    0.1667   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    8.1097    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -4.3291    5.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -3.0483    3.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    5.6351    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.4160    1.4772 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2075    2.3776   -0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -6.0044    5.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    2.7814   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -6.4264    3.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    0.7579    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    0.2730   -1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -6.2847    1.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -3.5542    1.4713 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    4.2448   -3.0863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    7.6456   -2.7567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.2761    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    1.3773    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    0.0921   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    1.5512   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.0469    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.7066    3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.8920   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.7680   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.9151   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -0.7274   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -1.2965   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.0133   -3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.6275   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    8.4186    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    8.0644    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    8.9175   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -3.6404    6.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -3.7846    4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -5.0738    6.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    5.5461    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    2.7793   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -7.0823    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 31  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  2  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <External_ID>
AZ1691

> <First Sample Reg. Date>
5/26/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00278

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.4832

> <Mean Human Prot binding (% free)>
1

> <Mean LogD>
0.38

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1686
  -OEChem-02281814143D

 66 69  0     1  0  0  0  0  0999 V2000
    1.3871    5.1155   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    6.5256   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -4.2342    3.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    4.5902   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -4.6688    2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    6.8192   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.6000    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -4.9317    4.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.1674   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -5.8287    2.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.8277    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.4800   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6379    2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.3100    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    0.3119   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.2080   -2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.9771    0.1555 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1154    0.1667   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    8.1097    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -7.3189    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -8.6748    1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -4.7178    7.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852   -7.4307    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -3.0483    3.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    5.6351    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.4160    1.4772 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.9461   -4.1630    5.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.3776   -0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -6.1807    4.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    2.7814   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -6.4134    3.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    0.7579    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    0.2730   -1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -6.2707    1.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -3.5542    1.4713 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    4.2448   -3.0863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    7.6456   -2.7567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.2761    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    1.3773    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    0.0921   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    1.5512   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.0469    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.7066    3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.8920   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.7680   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.9151   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -0.7274   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -1.2965   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.0133   -3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.6275   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    8.4186    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    8.0644    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    8.9175   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -7.2940   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979   -8.1694    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260   -6.4159    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -8.6822    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -9.5769    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -8.7388    2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -4.7251    7.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -4.1196    7.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -5.7431    6.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -7.4532    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    5.5461    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -3.1601    5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    2.7793   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 35  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 34  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 25 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
> <External_ID>
AZ1686

> <First Sample Reg. Date>
5/26/06

> <SAU Gyr IC50 (µM)>
0.0736

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
13.93

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1687
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
    1.3871    5.1155   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    6.5256   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -4.2342    3.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    4.5902   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -4.6688    2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    6.8192   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.6000    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -4.9317    4.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.1674   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -5.8287    2.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.8277    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.4800   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6379    2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.3100    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    0.3119   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.2080   -2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.9771    0.1555 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1154    0.1667   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    8.1097    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -4.3291    5.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852   -7.4307    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -3.0483    3.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    5.6351    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.4160    1.4772 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2075    2.3776   -0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -6.0044    5.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    2.7814   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -6.4134    3.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    0.7579    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    0.2730   -1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -6.2707    1.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -3.5542    1.4713 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2565    1.3773    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4633   -0.7066    3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.8920   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.7680   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.9151   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -0.7274   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -1.2965   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.0133   -3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.6275   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    8.4186    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    8.0644    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    8.9175   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -3.6404    6.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -3.7846    4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -5.0738    6.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -7.6572    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -7.2470    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -8.2761    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    5.5461    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    2.7793   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 32  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 21 31  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <External_ID>
AZ1687

> <First Sample Reg. Date>
5/26/06

> <SAU Gyr IC50 (µM)>
0.0522

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.527

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1690
  -OEChem-02281814143D

 57 60  0     1  0  0  0  0  0999 V2000
    1.3871    5.1155   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    6.5256   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -4.2342    3.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    4.5902   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -4.6688    2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    6.8192   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.6000    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -4.9317    4.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.1674   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -5.8287    2.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.8277    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.4800   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6379    2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.3100    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    0.3119   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.2080   -2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.9771    0.1555 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1154    0.1667   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    8.1097    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -4.7178    7.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -3.0483    3.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    5.6351    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.4160    1.4772 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.9461   -4.1630    5.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.3776   -0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -6.1807    4.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    2.7814   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -6.4264    3.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    0.7579    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    0.2730   -1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -6.2847    1.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -3.5542    1.4713 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    4.2448   -3.0863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    7.6456   -2.7567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.2761    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    1.3773    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    0.0921   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    1.5512   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.0469    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.7066    3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.8920   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.7680   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.9151   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -0.7274   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -1.2965   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.0133   -3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.6275   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    8.4186    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    8.0644    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    8.9175   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -4.7251    7.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -4.1196    7.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -5.7431    6.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    5.5461    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -3.1601    5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    2.7793   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -7.0823    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 20 24  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <External_ID>
AZ1690

> <First Sample Reg. Date>
5/26/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.000976

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.4696

> <Mean Human Prot binding (% free)>
0.7

> <Mean LogD>
1.45

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1685
  -OEChem-02281814143D

 70 73  0     1  0  0  0  0  0999 V2000
    1.3871    5.1155   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    6.5256   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -4.2342    3.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    4.5902   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -4.6688    2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    6.8192   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.6000    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -4.9317    4.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.1674   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -5.8287    2.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.8277    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.4800   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6379    2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.3100    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    0.3119   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.2080   -2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.9771    0.1555 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1154    0.1667   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    8.1097    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -7.7338    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -3.5536    9.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -4.7178    7.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852   -7.4307    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -4.8158    8.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -3.0483    3.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    5.6351    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.4160    1.4772 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.9461   -4.1630    5.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.3776   -0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -6.1807    4.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    2.7814   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -6.4134    3.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    0.7579    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    0.2730   -1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -6.2707    1.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -3.5147    8.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -3.5542    1.4713 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    4.2448   -3.0863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    7.6456   -2.7567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.2761    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    1.3773    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    0.0921   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    1.5512   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.0469    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.7066    3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.8920   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.7680   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.9151   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -0.7274   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -1.2965   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.0133   -3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.6275   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    8.4186    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    8.0644    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    8.9175   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -6.8977   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -7.9312   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236   -8.6322   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -2.5395    9.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -3.9971   10.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -4.1629    8.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -4.0705    7.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -5.7106    6.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -8.2708    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -7.2329    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -5.2354    9.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -5.4417    7.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    5.5461    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -3.1601    5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    2.7793   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
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  2  6  2  0  0  0  0
  2 39  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  2  0  0  0  0
  7 27  1  0  0  0  0
  7 37  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  2  0  0  0  0
  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 32  2  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 26 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
M  END
> <External_ID>
AZ1685

> <First Sample Reg. Date>
5/26/06

> <SAU Gyr IC50 (µM)>
0.0185

> <SAU Gyr Ki (µM)>
0.0218

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.309

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1694
  -OEChem-02281814143D

 60 64  0     1  0  0  0  0  0999 V2000
   -1.8824   -7.1662   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -6.8559   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -6.1614   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    1.1742    4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.2428    3.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.0376    2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -5.5370   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -4.8204   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -4.5328   -1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -5.2398   -3.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254   -7.3705   -5.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629   -6.1144   -5.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    0.3754    3.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -3.7237   -0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113   -4.1729   -3.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753   -6.2870   -4.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -2.8360   -1.9031 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -8.1979   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -7.6576   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -6.4154    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    1.6593    4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.7607    3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.6915    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -7.5692   -6.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008   -8.2340   -5.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0907   -7.2759   -6.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2301   -5.9214   -4.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867   -5.2528   -5.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 25  2  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 22  1  0  0  0  0
 13 27  1  0  0  0  0
 14 26  2  0  0  0  0
 14 29  1  0  0  0  0
 14 34  1  0  0  0  0
 15 31  2  0  0  0  0
 15 33  1  0  0  0  0
 16 30  1  0  0  0  0
 16 32  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 33  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  1  0  0  0
 21 50  1  1  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 27 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <External_ID>
AZ1694

> <First Sample Reg. Date>
6/2/06

> <SAU Gyr IC50 (µM)>
0.0534

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
29.23

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1689
  -OEChem-02281814143D

 64 67  0     1  0  0  0  0  0999 V2000
    1.3871    5.1155   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    6.5256   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -4.2342    3.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    4.5902   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -4.6688    2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    6.8192   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.6000    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -4.9317    4.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.1674   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -5.8287    2.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.8277    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.4800   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6379    2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.3100    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    0.3119   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.2080   -2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.9771    0.1555 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1154    0.1667   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    8.1097    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -3.5536    9.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -4.7178    7.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -4.8158    8.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -3.0483    3.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    5.6351    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.4160    1.4772 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.9461   -4.1630    5.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.3776   -0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -6.1807    4.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    2.7814   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -6.4264    3.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7087    7.6456   -2.7567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.2761    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0871    1.5512   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.0469    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.7066    3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.8920   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4874   -0.7274   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7644    0.0133   -3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9002   -3.9971   10.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6808   -5.2354    9.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -5.4417    7.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    5.5461    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -3.1601    5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    2.7793   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -7.0823    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 35  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 34  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
> <External_ID>
AZ1689

> <First Sample Reg. Date>
5/26/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00105

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.4337

> <Mean Human Prot binding (% free)>
1.4

> <Mean LogD>
1.23

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1692
  -OEChem-02281814143D

 61 64  0     1  0  0  0  0  0999 V2000
   -1.2019    0.8802    4.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198   -7.6738    4.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -7.4933    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -8.0715    2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.7178    3.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4591    1.9584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4990   -6.2411    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -7.1368   -0.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -6.4497   -1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -4.9279   -3.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -7.1723    3.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.1005    5.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.7671    3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -6.9594    4.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -8.6352    4.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -7.8103    3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -7.3041    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -8.1780    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -9.0205    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -8.2389    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -5.3933    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -5.5101   -4.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 36  1  0  0  0  0
  4  8  2  0  0  0  0
  4 37  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
  9 35  1  0  0  0  0
 10 28  1  0  0  0  0
 10 30  2  0  0  0  0
 11 29  1  0  0  0  0
 11 31  2  0  0  0  0
 12 32  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 29  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 24 26  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  1  0  0  0
 17 47  1  1  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 25 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <External_ID>
AZ1692

> <First Sample Reg. Date>
5/30/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00212

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7

> <Mean Human Prot binding (% free)>
5.6

> <Mean LogD>
0.04

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1697
  -OEChem-02281814143D

 54 58  0     1  0  0  0  0  0999 V2000
   -1.8824   -7.1662   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -6.8559   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -6.1614   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    1.1742    4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.2428    3.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.0376    2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -5.5370   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -4.8204   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -4.5328   -1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -5.2398   -3.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    0.3754    3.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -3.7237   -0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206   -4.1828   -3.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894   -6.2703   -4.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -2.8360   -1.9031 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -8.1979   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -7.6576   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -6.4154    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    1.6593    4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.7607    3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.6915    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793   -6.0792   -4.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6 23  2  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 22  1  0  0  0  0
 13 25  1  0  0  0  0
 14 24  2  0  0  0  0
 14 27  1  0  0  0  0
 14 32  1  0  0  0  0
 15 29  2  0  0  0  0
 15 31  1  0  0  0  0
 16 28  1  0  0  0  0
 16 30  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 28  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  1  0  0  0
 21 48  1  1  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 25 52  1  0  0  0  0
 28 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <External_ID>
AZ1697

> <First Sample Reg. Date>
6/6/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
15.4

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.95

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1695
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
   -5.4738   -5.0936    3.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654   -4.4974    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -3.2531    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -8.2070    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188   -4.9541    3.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -3.9799    1.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -6.9606    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -6.7821    1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826   -5.6162    4.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -4.4010    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213   -2.1916    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090   -3.4212   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3652   -3.6121   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583   -8.4837    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -8.5730    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -8.6463    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  8  2  0  0  0  0
  4 34  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 10 32  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 31  1  0  0  0  0
 19 25  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 24 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <External_ID>
AZ1695

> <First Sample Reg. Date>
6/5/06

> <SAU Gyr IC50 (µM)>
0.0107

> <SAU Gyr Ki (µM)>
0.00735

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.896

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1696
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
   -5.4738   -5.0936    3.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654   -4.4974    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -3.2531    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188   -4.9541    3.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -3.9799    1.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -6.9681    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -6.8098    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826   -5.6162    4.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -4.4010    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213   -2.1916    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090   -3.4212   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3652   -3.6121   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -7.7899    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  8  2  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
 10 22  2  0  0  0  0
 10 25  1  0  0  0  0
 10 31  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 30  1  0  0  0  0
 19 24  1  0  0  0  0
 20 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 26 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <External_ID>
AZ1696

> <First Sample Reg. Date>
6/5/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00158

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1227

> <Mean Human Prot binding (% free)>
1.1

> <Mean LogD>
>3

> <Determination of pKa HA1>
2.66

> <Determination of pKa HA2>
11.97

> <Determination of pKa B1>
8.04

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1699
  -OEChem-02281814143D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.8537   -4.4139   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    0.0441    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.0905    4.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.2603    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -4.9831   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3337    4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.6398   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8855   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -6.3210    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.7270    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.2906   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.5470    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.9731    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.2850    0.6985 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9843    1.9372    4.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6732   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -3.0702   -1.6425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.5391   -1.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    2.0361    3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3278   -0.3187 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1752    0.9746    1.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -7.2433   -0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.7145    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9513   -2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -3.7974    0.7203 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.2806    4.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.1633    5.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -4.9370   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -6.5809    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.6460   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.0361   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7642    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.9196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3892    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.4302    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.3630    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.4615    5.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    2.6658    4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    1.1815    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2353   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.7200   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6129   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    2.9815    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.1320    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  2  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  2  0  0  0  0
  9 22  2  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 24  1  0  0  0  0
 18 24  1  0  0  0  0
  1 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <External_ID>
AZ1699

> <First Sample Reg. Date>
6/19/06

> <SAU Gyr IC50 (µM)>
0.0593

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1693
  -OEChem-02281814143D

 68 71  0     1  0  0  0  0  0999 V2000
   -1.2019    0.8802    4.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -9.9381   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -6.6294    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -8.5592   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -7.4920    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -7.6820    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.7178    3.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4591    1.9584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3346   -6.4003    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -7.0077   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -6.5778   -2.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -4.7689   -2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -9.1200   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -6.8670    1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.1005    5.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.7671    3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243  -10.3512   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194  -10.7467   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -9.3296   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -6.1501    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -7.5774    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -5.9700    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -9.3866   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -7.9825   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -8.4492    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -6.8422    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -8.1257    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -5.6778    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -5.3504   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 39  1  0  0  0  0
  4  8  2  0  0  0  0
  4 40  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 38  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  2  0  0  0  0
  9 29  1  0  0  0  0
  9 38  1  0  0  0  0
 10 30  1  0  0  0  0
 10 32  2  0  0  0  0
 11 31  1  0  0  0  0
 11 33  2  0  0  0  0
 12 34  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 31  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  2  0  0  0  0
 26 28  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  1  0  0  0
 17 50  1  1  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 27 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <External_ID>
AZ1693

> <First Sample Reg. Date>
5/30/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00175

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
13

> <Mean Human Prot binding (% free)>
7.4

> <Mean LogD>
-0.01

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1700
  -OEChem-02281814143D

 59 62  0     1  0  0  0  0  0999 V2000
   -5.5744   -4.8127    3.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082   -4.8761    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -3.8977    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -4.8167    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -4.2878    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -6.2404    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -4.2602    4.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439   -4.4867    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5709    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -4.4470    3.4664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011   -4.5463    1.4828 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -7.0055    0.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -6.7624    1.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -3.9976    0.6073 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496   -4.9784    4.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0753   -5.1104    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -5.2187    4.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -3.5034    4.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -3.9215    5.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464   -3.4751   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970   -4.7343   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030   -5.2039   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -7.7418    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  8  2  0  0  0  0
  4 34  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  2  0  0  0  0
 10 22  2  0  0  0  0
 10 26  1  0  0  0  0
 10 32  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 31  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 31  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 23 57  1  0  0  0  0
 27 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  CHG  1  25   1
M  END
> <External_ID>
AZ1700

> <First Sample Reg. Date>
6/19/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00239

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
15.3

> <Mean LogD>
0.86

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1701
  -OEChem-02281814143D

 59 63  0     1  0  0  0  0  0999 V2000
   -1.8824   -7.1662   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -6.8559   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -6.1614   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    1.1742    4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.2428    3.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.0376    2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -5.5370   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -4.8204   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -4.5328   -1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -5.2398   -3.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068   -7.0590   -5.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    0.3754    3.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -3.7237   -0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.3581   -6.2394   -4.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -4.1676   -3.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540   -5.9384   -5.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -2.8360   -1.9031 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -8.1979   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -7.6576   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -6.4154    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    1.6593    4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.7607    3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.6915    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763   -6.8445   -6.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889   -7.9356   -5.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572   -7.2517   -6.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -7.1290   -4.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  2  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  0  0  0  0
 14 25  2  0  0  0  0
 14 28  1  0  0  0  0
 14 34  1  0  0  0  0
 15 29  1  0  0  0  0
 15 31  2  0  0  0  0
 16 30  1  0  0  0  0
 16 32  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 30  1  0  0  0  0
 23 33  1  0  0  0  0
 29 33  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  1  0  0  0
 21 50  1  1  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 26 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <External_ID>
AZ1701

> <First Sample Reg. Date>
6/20/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00496

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.9117

> <Mean Human Prot binding (% free)>
0.2

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1704
  -OEChem-02281814143D

 49 52  0     1  0  0  0  0  0999 V2000
   -1.1943    1.1742    4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -4.8070   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.2428    3.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.0376    2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -4.5222   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -5.3888   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    0.3754    3.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -3.7265   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.1067   -6.7662   -1.9918 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799   -4.9728   -3.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8358   -1.9072 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    1.6593    4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -5.7945   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.7607    3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.6915    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -7.1053   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -7.4343   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 29  1  0  0  0  0
  6  9  2  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 10 23  1  0  0  0  0
 10 28  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 24  1  0  0  0  0
 12 27  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 21 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <External_ID>
AZ1704

> <First Sample Reg. Date>
6/26/06

> <SAU Gyr IC50 (µM)>
0.0257

> <SAU Gyr Ki (µM)>
<0.0045

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
68.32

> <Mean Human Prot binding (% free)>
2.3

> <Mean LogD>
2.26

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1698
  -OEChem-02281814143D

 65 67  0     1  0  0  0  0  0999 V2000
   -2.8828    0.0441    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.0905    4.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -4.4142   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.2603    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -4.9832   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3337    4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.6398   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8855   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -5.1272   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.7270    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -6.3191    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.2906   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.5470    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.9731    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.2850    0.6985 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9843    1.9372    4.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -7.5056    3.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -2.5126   -5.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6732   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -5.2889   -5.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -7.6726    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -4.5952   -5.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.0705   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.5391   -1.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    2.0361    3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3278   -0.3187 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1870   -4.6913   -3.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.9746    1.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -6.0890   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.7145    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -7.3515   -0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -6.3819    1.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -3.2084   -5.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9513   -2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -3.7972    0.7204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.2806    4.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.1633    5.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.6460   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.0361   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7642    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.9196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3892    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.4302    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.3630    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.4615    5.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    2.6658    4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    1.1815    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097   -7.0249    4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -6.8998    3.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -8.4774    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743   -1.4529   -6.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -2.6348   -5.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.9270   -6.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2353   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.7200   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6129   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -6.3548   -4.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -5.1748   -5.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -8.1539    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -8.2774    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -4.6980   -4.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -5.0103   -6.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    2.9815    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.8693   -4.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.1320    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 28  1  0  0  0  0
 10 30  2  0  0  0  0
 11 31  2  0  0  0  0
 11 32  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 17 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 24 34  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 25 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
M  END
> <External_ID>
AZ1698

> <First Sample Reg. Date>
6/19/06

> <SAU Gyr IC50 (µM)>
0.0369

> <SAU Gyr Ki (µM)>
0.025

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1703
  -OEChem-02281814143D

 59 61  0     1  0  0  0  0  0999 V2000
   -2.8828    0.0441    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.0905    4.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -4.4142   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.2603    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -4.9832   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3337    4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.6398   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8855   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -5.1272   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.7270    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -6.3191    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.2906   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.5470    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.9731    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.2850    0.6985 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9843    1.9372    4.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -3.3978   -7.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6732   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -4.9811   -4.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -4.8955   -5.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.0705   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.5391   -1.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    2.0361    3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3278   -0.3187 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3144   -4.4028   -3.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.9746    1.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -6.3539   -2.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.7145    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -7.1282   -0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -6.6948    1.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   -3.5305   -6.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9513   -2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -3.7972    0.7204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.2806    4.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.1633    5.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.6460   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.0361   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7642    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.9196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3892    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.4302    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.3630    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.4615    5.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    2.6658    4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    1.1815    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -2.3390   -7.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -3.8563   -8.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -3.9048   -7.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2353   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.7200   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6129   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -4.4361   -4.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -6.0257   -4.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -5.3317   -6.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -5.4174   -5.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    2.9815    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -3.4254   -3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.1320    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -7.6130    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  2  0  0  0  0
  7 24  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 26  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 31  1  0  0  0  0
 22 32  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <External_ID>
AZ1703

> <First Sample Reg. Date>
6/26/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1151

> <Mean Human Prot binding (% free)>
0.4

> <Mean LogD>
1.42

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1702
  -OEChem-02281814143D

 66 68  0     1  0  0  0  0  0999 V2000
   -2.8828    0.0441    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.0905    4.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -4.4142   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.2603    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -4.9832   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3337    4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.6398   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8855   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -7.9011    4.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -7.5012    3.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -5.1272   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.7270    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -6.3191    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.2906   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.5470    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.9731    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.2850    0.6985 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9843    1.9372    4.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -2.5126   -5.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6732   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -7.6726    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -5.2888   -5.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -4.5952   -5.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.0705   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.5391   -1.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    2.0361    3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3278   -0.3187 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1870   -4.6913   -3.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.9746    1.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -6.0890   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.7145    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -7.3515   -0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -6.3819    1.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -3.2084   -5.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9513   -2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -3.7972    0.7204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.2806    4.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913   -1.1633    5.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -7.7569    5.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -8.3830    3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -7.0296    4.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.6460   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.0361   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7642    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.9196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3892    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.4302    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.3630    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.4615    5.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    2.6658    4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    1.1815    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743   -1.4529   -6.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -2.6348   -5.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.9270   -6.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2353   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.7200   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6129   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -8.1636    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -8.2678    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -6.3548   -4.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -5.1748   -5.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -4.6980   -4.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -5.0103   -6.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    2.9815    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.8693   -4.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.1320    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 37  1  0  0  0  0
  2  6  2  0  0  0  0
  2 38  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  1  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  7 27  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  2  0  0  0  0
 10 21  1  0  0  0  0
 11 28  1  0  0  0  0
 11 30  2  0  0  0  0
 12 29  1  0  0  0  0
 12 31  2  0  0  0  0
 13 32  2  0  0  0  0
 13 33  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 34  1  0  0  0  0
 25 35  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 26 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
M  END
> <External_ID>
AZ1702

> <First Sample Reg. Date>
6/26/06

> <SAU Gyr IC50 (µM)>
0.0861

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
6.809

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1708
  -OEChem-02281814143D

 55 57  0     1  0  0  0  0  0999 V2000
   -2.8828    0.0441    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.0905    4.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -4.4142   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.2603    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -4.9832   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3337    4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.6398   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8855   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -5.1272   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.7270    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -6.3191    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.2906   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.5470    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.9731    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.2850    0.6985 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9843    1.9372    4.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -5.2889   -5.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -7.6726    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6732   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.0705   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.5391   -1.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    2.0361    3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3278   -0.3187 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1870   -4.6913   -3.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.9746    1.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -6.0890   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.7145    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -7.3515   -0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -6.3819    1.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9513   -2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -3.7972    0.7204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.2806    4.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.1633    5.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.6460   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.0361   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7642    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.9196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3892    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.4302    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.3630    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.4615    5.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    2.6658    4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    1.1815    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -6.0438   -5.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -4.5248   -5.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013   -5.7659   -4.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -7.5617    3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -8.2883    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -8.1488    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2353   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.7200   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6129   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    2.9815    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.8693   -4.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.1320    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  2  0  0  0  0
  7 23  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  2  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 11 29  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 17 24  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 30  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <External_ID>
AZ1708

> <First Sample Reg. Date>
7/10/06

> <SAU Gyr IC50 (µM)>
0.0494

> <SAU Gyr Ki (µM)>
0.0216

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.731

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1705
  -OEChem-02281814143D

 64 67  0     1  0  0  0  0  0999 V2000
    0.0301    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.8829    4.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5301    1.1859    5.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198   -7.6738    4.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -7.4933    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -8.0715    2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.7221    3.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4616    1.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4990   -6.2411    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -7.1368   -0.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -6.4497   -1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -4.9279   -3.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -7.1723    3.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.7667    3.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    2.2754    5.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.7514    5.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.7783    6.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -6.9594    4.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -8.6352    4.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -7.8103    3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -7.3041    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -8.1780    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -9.0205    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -8.2389    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -5.3933    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -5.5101   -4.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 37  1  0  0  0  0
  3  8  2  0  0  0  0
  3 38  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  2  0  0  0  0
  9 28  1  0  0  0  0
  9 36  1  0  0  0  0
 10 29  1  0  0  0  0
 10 31  2  0  0  0  0
 11 30  1  0  0  0  0
 11 32  2  0  0  0  0
 12 33  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 35  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
  1 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  1  0  0  0
 17 47  1  1  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 26 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <External_ID>
AZ1705

> <First Sample Reg. Date>
6/26/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00237

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
13.66

> <Mean Human Prot binding (% free)>
3.3

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1709
  -OEChem-02281814143D

 52 54  0     1  0  0  0  0  0999 V2000
   -2.8828    0.0441    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.0905    4.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -4.4142   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.2603    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -4.9832   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3337    4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.6398   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8855   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -5.1272   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.7270    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -6.3191    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.2906   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.5470    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.9731    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.2850    0.6985 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9843    1.9372    4.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -4.9811   -4.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6732   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.0705   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.5391   -1.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    2.0361    3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3278   -0.3187 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3144   -4.4028   -3.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.9746    1.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -6.3539   -2.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.7145    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -7.1282   -0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -6.6948    1.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9513   -2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -3.7972    0.7204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.2806    4.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.1633    5.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.6460   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.0361   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7642    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.9196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3892    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.4302    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.3630    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.4615    5.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    2.6658    4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    1.1815    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373   -4.8590   -5.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887   -4.4891   -4.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -6.0478   -4.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2353   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.7200   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6129   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    2.9815    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -3.4254   -3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.1320    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -7.6130    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  2  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 17 23  1  0  0  0  0
 18 29  1  0  0  0  0
 20 29  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <External_ID>
AZ1709

> <First Sample Reg. Date>
7/10/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00189

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2106

> <Mean Human Prot binding (% free)>
0.8

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1711
  -OEChem-02281814143D

 50 53  0     1  0  0  0  0  0999 V2000
    5.4107   -3.1962   -2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221   -3.8428   -2.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -7.9102   -2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -4.8616   -3.4675 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -6.7142   -1.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -4.8885   -3.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -6.5078   -2.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -2.3493   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778   -3.6176   -2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -8.1688   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -8.4749   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -8.1489   -3.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 21  2  0  0  0  0
 10 23  1  0  0  0  0
 10 30  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  2  0  0  0  0
 12 26  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 29  1  0  0  0  0
 19 28  1  0  0  0  0
 20 27  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <External_ID>
AZ1711

> <First Sample Reg. Date>
7/10/06

> <SAU Gyr IC50 (µM)>
0.0772

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.981

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1710
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
   -5.1574   -3.5806    2.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -4.3445    2.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -8.1848    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -5.4339    3.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -6.9770    1.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -5.3876    2.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -6.7618    1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -2.6584    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1456   -4.1566    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -8.4446    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -8.6409    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -8.5481    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 32  1  0  0  0  0
  4  9  2  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 22  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 10 31  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 30  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 28  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <External_ID>
AZ1710

> <First Sample Reg. Date>
7/10/06

> <SAU Gyr IC50 (µM)>
0.0249

> <SAU Gyr Ki (µM)>
0.0119

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.944

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1706
  -OEChem-02281814143D

 71 74  0     1  0  0  0  0  0999 V2000
    0.0301    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.8829    4.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5301    1.1859    5.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -9.9381   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -6.6294    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -8.5592   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -7.4920    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -7.6820    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.7221    3.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4616    1.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3346   -6.4003    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -7.0077   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -6.5778   -2.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -4.7689   -2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -9.1200   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -6.8670    1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.7667    3.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    2.2754    5.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.7514    5.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.7783    6.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243  -10.3512   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194  -10.7467   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -9.3296   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -6.1501    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -7.5774    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -5.9700    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -9.3866   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -7.9825   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -8.4492    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -6.8422    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -8.1257    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -5.6778    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -5.3504   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 40  1  0  0  0  0
  3  8  2  0  0  0  0
  3 41  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 39  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  9 25  2  0  0  0  0
  9 30  1  0  0  0  0
  9 39  1  0  0  0  0
 10 31  1  0  0  0  0
 10 33  2  0  0  0  0
 11 32  1  0  0  0  0
 11 34  2  0  0  0  0
 12 35  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 32  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
  1 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  1  0  0  0
 17 50  1  1  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 28 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 36 71  1  0  0  0  0
M  END
> <External_ID>
AZ1706

> <First Sample Reg. Date>
6/26/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00126

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
12.71

> <Mean Human Prot binding (% free)>
5.1

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1714
  -OEChem-02281814143D

 54 58  0     1  0  0  0  0  0999 V2000
   -1.8824   -7.1662   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -6.8559   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -6.1614   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    0.8802    4.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -5.5370   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -4.8204   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -4.5328   -1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -5.2398   -3.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.7178    3.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -3.7237   -0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4591    1.9584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.3655   -4.9497   -2.6792 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -5.2589   -4.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -2.8360   -1.9031 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -8.1979   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -7.6576   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -6.4154    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.1005    5.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.7671    3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5444   -4.9538   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1240   -4.7342   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  0  0  0  0
 13 23  2  0  0  0  0
 13 27  1  0  0  0  0
 13 32  1  0  0  0  0
 14 28  1  0  0  0  0
 14 30  2  0  0  0  0
 15 29  1  0  0  0  0
 15 31  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 29  1  0  0  0  0
 22 24  2  0  0  0  0
 24 26  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  1  0  0  0
 20 47  1  1  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 25 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1714

> <First Sample Reg. Date>
7/27/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2503

> <Mean Human Prot binding (% free)>
1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1712
  -OEChem-02281814143D

 65 68  0     1  0  0  0  0  0999 V2000
    0.0301    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.8829    4.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198   -7.6738    4.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    1.1859    5.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -7.4933    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -8.0715    2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.7221    3.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4616    1.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4990   -6.2411    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -7.1368   -0.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -6.4497   -1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -4.9279   -3.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    2.5513    5.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -7.1723    3.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.7667    3.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -6.9594    4.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -8.6352    4.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -7.8103    3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    0.5546    5.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    1.0245    6.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -7.3041    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -8.1780    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -9.0205    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -8.2389    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -5.3933    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -5.5101   -4.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    2.6872    6.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 38  1  0  0  0  0
  3  8  2  0  0  0  0
  3 39  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 37  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  2  0  0  0  0
  9 28  1  0  0  0  0
  9 37  1  0  0  0  0
 10 29  1  0  0  0  0
 10 31  2  0  0  0  0
 11 30  1  0  0  0  0
 11 32  2  0  0  0  0
 12 33  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
 19 36  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 36  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
  1 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  1  0  0  0
 17 48  1  1  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 26 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <External_ID>
AZ1712

> <First Sample Reg. Date>
7/24/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00311

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>106.4

> <Mean Human Prot binding (% free)>
14.8

> <Mean LogD>
-0.42

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1716
  -OEChem-02281814143D

 52 55  0     1  0  0  0  0  0999 V2000
   -2.0652   -6.7324   -3.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -5.6080   -4.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    0.0441    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.0905    4.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -4.4142   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.2603    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -4.9832   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3337    4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -5.1708   -2.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.6398   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8855   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.7270    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -6.3181    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.2906   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.5470    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.9731    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.2850    0.6985 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9843    1.9372    4.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6732   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -6.4537   -2.8253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.0705   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.5391   -1.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -4.6158   -3.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    2.0361    3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3278   -0.3187 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1752    0.9746    1.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.7145    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -7.1293   -0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -6.6884    1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9513   -2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -3.7972    0.7204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.2806    4.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.1633    5.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -7.7286   -4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -5.4279   -5.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.6460   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.0361   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7642    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.9196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3892    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.4302    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.3630    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.4615    5.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    2.6658    4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    1.1815    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2353   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.7200   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6129   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -3.6488   -3.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    2.9815    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.1320    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -7.6056    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  8  2  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 20  2  0  0  0  0
  9 23  1  0  0  0  0
 10 21  2  0  0  0  0
 10 25  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  2  0  0  0  0
 13 28  2  0  0  0  0
 13 29  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 30  1  0  0  0  0
 22 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <External_ID>
AZ1716

> <First Sample Reg. Date>
7/31/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.0024

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.807

> <Mean Human Prot binding (% free)>
0.2

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1707
  -OEChem-02281814143D

 78 81  0     1  0  0  0  0  0999 V2000
    0.0301    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.8829    4.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5301    1.1859    5.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -6.0956    4.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -8.6273    2.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022  -10.0193    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -7.2000    3.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -8.4013    1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -8.1542    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -7.4933    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.7221    3.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4616    1.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4990   -6.2411    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -7.1368   -0.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -6.4497   -1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -4.9279   -3.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -6.3536    3.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -7.8036    2.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -9.3774    1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.7667    3.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    2.2754    5.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.7514    5.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.7783    6.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -5.4449    4.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -7.0391    4.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -5.5988    5.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206   -8.1397    3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   -9.5955    2.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -8.7755    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963  -10.9520    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -9.3577    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023  -10.2398   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -6.6935    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -8.1208    3.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -9.3563    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -8.6225    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -7.5055    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -8.3789   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -5.3933    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -5.5101   -4.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 43  1  0  0  0  0
  3  8  2  0  0  0  0
  3 44  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  1  0  0  0  0
  6 42  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  8 19  1  0  0  0  0
  8 30  1  0  0  0  0
  9 27  2  0  0  0  0
  9 32  1  0  0  0  0
  9 42  1  0  0  0  0
 10 33  1  0  0  0  0
 10 35  2  0  0  0  0
 11 34  1  0  0  0  0
 11 36  2  0  0  0  0
 12 37  2  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 34  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 33  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
  1 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  1  0  0  0
 17 53  1  1  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 30 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 38 78  1  0  0  0  0
M  END
> <External_ID>
AZ1707

> <First Sample Reg. Date>
6/26/06

> <SAU Gyr IC50 (µM)>
<0.432

> <SAU Gyr Ki (µM)>
0.0363

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
2.969

> <Mean Human Prot binding (% free)>
4.7

> <Mean LogD>
0.94

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1715
  -OEChem-02281814143D

 59 62  0     1  0  0  0  0  0999 V2000
   -2.8600   -6.3470   -3.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -6.0832   -4.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    0.0441    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.0905    4.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -4.4142   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.2603    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -4.9832   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3337    4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -5.1708   -2.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.6398   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8855   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.7270    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -6.3181    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.2906   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.5470    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.9731    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.2850    0.6985 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9843    1.9372    4.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -2.8050   -5.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6732   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -4.8040   -4.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -5.7760   -2.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.0705   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.5391   -1.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    2.0361    3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -5.3284   -3.8520 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3278   -0.3187 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1752    0.9746    1.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.7145    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -7.2816   -0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -6.4979    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -3.4144   -4.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9513   -2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -3.7972    0.7204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.2806    4.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.1633    5.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -6.9191   -3.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -6.3574   -5.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.6460   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.0361   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7642    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.9196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3892    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.4302    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.3630    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.4615    5.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    2.6658    4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    1.1815    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -1.7398   -5.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -3.2857   -5.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -2.9281   -4.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2353   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.7200   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6129   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -4.9799   -3.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -5.3301   -5.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    2.9815    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.1320    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -7.4133    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 35  1  0  0  0  0
  4  8  2  0  0  0  0
  4 36  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  2  0  0  0  0
  9 26  1  0  0  0  0
 10 23  2  0  0  0  0
 10 27  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  2  0  0  0  0
 13 31  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 26  1  0  0  0  0
 21 32  1  0  0  0  0
 24 33  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 25 57  1  0  0  0  0
 28 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <External_ID>
AZ1715

> <First Sample Reg. Date>
7/31/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00173

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.797

> <Mean Human Prot binding (% free)>
1.2

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1718
  -OEChem-02281814143D

 49 51  0     1  0  0  0  0  0999 V2000
   -2.8828    0.0441    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.0905    4.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -4.4142   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.2603    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -4.9832   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3337    4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.6398   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8855   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -5.1272   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.7270    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -6.3191    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.2906   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.5470    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.9731    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.2850    0.6985 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9843    1.9372    4.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6732   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.0705   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.5391   -1.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    2.0361    3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3278   -0.3187 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7565   -4.4259   -3.7690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.9746    1.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -6.3415   -2.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.7145    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575   -7.3614   -0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -6.4031    1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9513   -2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -3.7972    0.7204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.2806    4.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.1633    5.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.6460   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.0361   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7642    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.9196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3892    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.4302    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.3630    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.4615    5.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    2.6658    4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    1.1815    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2353   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.7200   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6129   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    2.9815    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -3.4398   -3.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -4.8731   -4.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.1320    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -7.3186    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  2  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  2  0  0  0  0
 11 27  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
 17 28  1  0  0  0  0
 19 28  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <External_ID>
AZ1718

> <First Sample Reg. Date>
8/3/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00303

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.956

> <Mean Human Prot binding (% free)>
0.9

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1713
  -OEChem-02281814143D

 72 75  0     1  0  0  0  0  0999 V2000
    0.0301    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.8829    4.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -9.9381   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -6.6294    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    1.1859    5.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -8.5592   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -7.4920    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -7.6820    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.7221    3.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4616    1.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3346   -6.4003    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -7.0077   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -6.5778   -2.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -4.7689   -2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    2.5513    5.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -9.1200   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -6.8670    1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.7667    3.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243  -10.3512   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194  -10.7467   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -9.3296   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -6.1501    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -7.5774    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -5.9700    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    0.5546    5.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    1.0245    6.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -9.3866   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -7.9825   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -8.4492    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -6.8422    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -8.1257    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -5.6778    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -5.3504   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    2.6872    6.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 41  1  0  0  0  0
  3  8  2  0  0  0  0
  3 42  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 25  2  0  0  0  0
  9 30  1  0  0  0  0
  9 40  1  0  0  0  0
 10 31  1  0  0  0  0
 10 33  2  0  0  0  0
 11 32  1  0  0  0  0
 11 34  2  0  0  0  0
 12 35  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 32  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
  1 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  1  0  0  0
 17 51  1  1  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 28 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <External_ID>
AZ1713

> <First Sample Reg. Date>
7/24/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0057

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>99.14

> <Mean Human Prot binding (% free)>
14.05

> <Mean LogD>
-0.56

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1721
  -OEChem-02281814143D

 50 53  0     1  0  0  0  0  0999 V2000
   -1.2730   -4.8070   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    0.7243    3.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    0.7211    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -4.5222   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -5.3888   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -7.6812   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -3.7265   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    0.8937    4.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.4577    1.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086   -5.0336   -3.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -6.7101   -1.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8358   -1.9072 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -5.7945   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    0.7991    3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.7740    3.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -8.6744   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -7.6591   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -7.4395   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  2  0  0  0  0
  3 20  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 30  1  0  0  0  0
  5  8  2  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 19  2  0  0  0  0
  9 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 25  1  0  0  0  0
 18 28  1  0  0  0  0
 21 23  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 22 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <External_ID>
AZ1721

> <First Sample Reg. Date>
8/9/06

> <SAU Gyr IC50 (µM)>
0.0334

> <SAU Gyr Ki (µM)>
0.0155

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
4.129

> <Mean Human Prot binding (% free)>

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1717
  -OEChem-02281814143D

 68 71  0     1  0  0  0  0  0999 V2000
    0.0298    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    5.1303    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    6.5007    2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    6.7991    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    0.8799    4.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6513    8.0590    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -9.9381   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -6.6294    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -8.5592   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -7.4920    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -7.6820    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.7174    3.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4588    1.9583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    5.6563    0.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3346   -6.4003    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -7.0077   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -6.5778   -2.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -4.7689   -2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -9.1200   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -6.8670    1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    4.2705    3.6804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    7.5750    3.7806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    1.2627    5.8674 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    0.7669    3.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    8.6477    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    7.8799    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    8.6925    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243  -10.3512   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194  -10.7467   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -9.3296   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -6.1501    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -7.5774    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -5.9700    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -9.3866   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -7.9825   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -8.4492    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -6.8422    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -8.1257    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    5.5795   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -5.6778    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -5.3504   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 39  1  0  0  0  0
  3  7  2  0  0  0  0
  3 40  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 27  1  0  0  0  0
  8 25  1  0  0  0  0
  8 41  1  0  0  0  0
  9 24  2  0  0  0  0
  9 29  1  0  0  0  0
  9 38  1  0  0  0  0
 10 30  1  0  0  0  0
 10 32  2  0  0  0  0
 11 31  1  0  0  0  0
 11 33  2  0  0  0  0
 12 34  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 31  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
  1 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  1  0  0  0
 17 50  1  1  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 27 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <External_ID>
AZ1717

> <First Sample Reg. Date>
7/31/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.44

> <Mean Human Prot binding (% free)>
2.4

> <Mean LogD>
0.65

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1723
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
   -5.1857   -3.6166    2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0947   -4.4068    2.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -8.1848    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234   -5.4890    3.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -5.3835    2.9256 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -6.9770    1.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -6.7618    1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -2.6950    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1496   -4.2399    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -8.4446    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -8.6409    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -8.5481    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -6.1048    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 32  1  0  0  0  0
  4  9  2  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
 10 22  2  0  0  0  0
 10 25  1  0  0  0  0
 10 31  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 30  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <External_ID>
AZ1723

> <First Sample Reg. Date>
8/14/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00964

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.948

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1724
  -OEChem-02281814143D

 52 55  0     1  0  0  0  0  0999 V2000
   -5.1857   -3.6166    2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0947   -4.4068    2.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234   -5.4890    3.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -5.3835    2.9256 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -6.9926    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -6.7792    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -2.6950    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1496   -4.2399    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -6.1048    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -7.7590    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 21  2  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 29  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <External_ID>
AZ1724

> <First Sample Reg. Date>
8/14/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
1.001

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
1.7

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1725
  -OEChem-02281814143D

 51 54  0     1  0  0  0  0  0999 V2000
    5.0986   -3.0581   -3.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632   -3.8172   -3.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -8.1296   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918   -5.0393   -2.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725   -5.0545   -2.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -6.5545   -2.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -6.7067   -1.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8910   -2.0470   -3.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613   -3.5312   -3.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -8.5538   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -8.5431   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -8.3694   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.8963   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 21  2  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 29  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <External_ID>
AZ1725

> <First Sample Reg. Date>
8/14/06

> <SAU Gyr IC50 (µM)>
0.00995

> <SAU Gyr Ki (µM)>
0.0115

> <Sau516 MIC (µg/ml)>
1.41

> <Sau516  MIC (µM)>
2.821

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1722
  -OEChem-02281814143D

 47 50  0     1  0  0  0  0  0999 V2000
   -1.2730   -4.8070   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    0.7243    3.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    0.7211    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -4.5222   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -5.3888   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -3.7265   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    0.8937    4.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.4577    1.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -5.0545   -3.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -6.7093   -1.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8358   -1.9072 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -5.7945   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    0.7991    3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.7740    3.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -7.3148   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  2  0  0  0  0
  3 19  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 29  1  0  0  0  0
  5  8  2  0  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 18  2  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 20 22  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <External_ID>
AZ1722

> <First Sample Reg. Date>
8/11/06

> <SAU Gyr IC50 (µM)>
0.00649

> <SAU Gyr Ki (µM)>
<0.00191

> <Sau516 MIC (µg/ml)>
45.3

> <Sau516  MIC (µM)>
96.22

> <Mean Human Prot binding (% free)>
12.62

> <Mean LogD>
-1.113

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1719
  -OEChem-02281814143D

 68 71  0     1  0  0  0  0  0999 V2000
   -0.0639    1.2329    3.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    1.1279    3.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    3.7884    6.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198   -7.6738    4.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    1.7456    5.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -7.4933    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -8.0715    2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    0.3189    3.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.0877    2.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4990   -6.2411    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -7.1368   -0.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -6.4497   -1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -4.9279   -3.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    3.1708    5.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -7.1723    3.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.7637    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    4.8744    6.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    3.4568    7.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    3.5004    6.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -6.9594    4.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -8.6352    4.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -7.8103    3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640    1.4745    5.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    1.4398    6.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -7.3041    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -8.1780    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -9.0205    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -8.2389    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -5.3933    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -5.5101   -4.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 39  1  0  0  0  0
  3  8  2  0  0  0  0
  3 40  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 38  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 24  2  0  0  0  0
  9 29  1  0  0  0  0
  9 38  1  0  0  0  0
 10 30  1  0  0  0  0
 10 32  2  0  0  0  0
 11 31  1  0  0  0  0
 11 33  2  0  0  0  0
 12 34  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 31  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 37  1  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
  1 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  1  0  0  0
 17 49  1  1  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 27 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <External_ID>
AZ1719

> <First Sample Reg. Date>
8/7/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00332

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
13

> <Mean Human Prot binding (% free)>
5.7

> <Mean LogD>
-0.15

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1726
  -OEChem-02281814143D

 48 51  0     1  0  0  0  0  0999 V2000
    5.0986   -3.0581   -3.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632   -3.8172   -3.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918   -5.0393   -2.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725   -5.0545   -2.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -6.5722   -2.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -6.7215   -1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8910   -2.0470   -3.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613   -3.5312   -3.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.8963   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -7.6886   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 30  1  0  0  0  0
  4  9  2  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 20  2  0  0  0  0
 10 23  1  0  0  0  0
 10 29  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  2  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 28  1  0  0  0  0
 19 21  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  1  0  0  0
 17 41  1  1  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <External_ID>
AZ1726

> <First Sample Reg. Date>
8/14/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.354

> <Sau516  MIC (µM)>
0.7255

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
1.56

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1720
  -OEChem-02281814143D

 75 78  0     1  0  0  0  0  0999 V2000
   -0.0639    1.2329    3.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    1.1279    3.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    3.7884    6.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -9.9381   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -6.6294    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    1.7456    5.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -8.5592   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -7.4920    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -7.6820    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    0.3189    3.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.0877    2.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3346   -6.4003    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -7.0077   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -6.5778   -2.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -4.7689   -2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    3.1708    5.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -9.1200   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -6.8670    1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.7637    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    4.8744    6.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    3.4568    7.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    3.5004    6.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243  -10.3512   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194  -10.7467   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -9.3296   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -6.1501    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -7.5774    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -5.9700    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640    1.4745    5.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    1.4398    6.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -9.3866   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -7.9825   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -8.4492    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -6.8422    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -8.1257    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -5.6778    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -5.3504   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 42  1  0  0  0  0
  3  8  2  0  0  0  0
  3 43  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 41  1  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  8 18  1  0  0  0  0
  8 29  1  0  0  0  0
  9 26  2  0  0  0  0
  9 31  1  0  0  0  0
  9 41  1  0  0  0  0
 10 32  1  0  0  0  0
 10 34  2  0  0  0  0
 11 33  1  0  0  0  0
 11 35  2  0  0  0  0
 12 36  2  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 33  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 32  1  0  0  0  0
 27 28  2  0  0  0  0
 28 30  1  0  0  0  0
  1 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  1  0  0  0
 17 52  1  1  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 29 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 37 75  1  0  0  0  0
M  END
> <External_ID>
AZ1720

> <First Sample Reg. Date>
8/7/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00389

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.032

> <Mean Human Prot binding (% free)>
9.8

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1727
  -OEChem-02281814143D

 56 59  0     1  0  0  0  0  0999 V2000
   -2.0421    0.7243    3.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    0.7211    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462   -4.6231   -3.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -5.5058   -3.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    0.8937    4.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.4577    1.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613   -7.1773   -0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -6.5791   -2.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -6.1487    0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -4.7476   -2.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    0.7991    3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.7740    3.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9679   -4.2652   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -3.7597   -4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202   -5.1712   -4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246   -5.8604   -4.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167   -6.3676   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -7.0454    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  2  0  0  0  0
  2 21  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  8  2  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
  9 33  1  0  0  0  0
 10 28  2  0  0  0  0
 10 31  1  0  0  0  0
 11 27  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
 22 25  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  1  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 24 54  1  0  0  0  0
 27 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <External_ID>
AZ1727

> <First Sample Reg. Date>
8/15/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.0026

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>118

> <Mean Human Prot binding (% free)>

> <Mean LogD>
-0.79

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1729
  -OEChem-02281814143D

 64 67  0     1  0  0  0  0  0999 V2000
   -2.0421    0.7243    3.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    0.7211    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -8.5320   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -6.4847    3.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -7.4774    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -7.6820    0.7275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0873    0.8937    4.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.4577    1.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3346   -6.4003    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -7.0077   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -6.5778   -2.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -4.7689   -2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -6.7088    2.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    0.7991    3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.7740    3.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -8.0656   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -8.6696   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -9.5266   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -5.8932    4.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -5.9567    3.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -7.4481    4.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -8.4393    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -6.9516    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -8.1682    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -5.6778    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -5.3504   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  2  0  0  0  0
  2 23  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 37  1  0  0  0  0
  4  8  2  0  0  0  0
  4 38  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 25  2  0  0  0  0
  9 28  1  0  0  0  0
  9 36  1  0  0  0  0
 10 29  1  0  0  0  0
 10 31  2  0  0  0  0
 11 30  1  0  0  0  0
 11 32  2  0  0  0  0
 12 33  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 29  1  0  0  0  0
 24 27  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  1  0  0  0
 17 48  1  1  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  1  0  0  0
 26 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <External_ID>
AZ1729

> <First Sample Reg. Date>
8/31/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00252

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
13.66

> <Mean Human Prot binding (% free)>

> <Mean LogD>
0.25

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1728
  -OEChem-02281814143D

 70 73  0     1  0  0  0  0  0999 V2000
   -2.0421    0.7243    3.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    0.7211    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462   -4.6231   -3.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -8.5320   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -6.4847    3.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -5.5058   -3.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -7.4774    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -7.6820    0.7275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0873    0.8937    4.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.4577    1.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3346   -6.4003    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -7.0077   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -6.5791   -2.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -4.7476   -2.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -6.7088    2.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    0.7991    3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.7740    3.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9679   -4.2652   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -3.7597   -4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202   -5.1712   -4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -8.0656   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -8.6696   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -9.5266   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -5.8932    4.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -5.9567    3.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -7.4481    4.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246   -5.8604   -4.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167   -6.3676   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -8.4393    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -6.9516    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -8.1682    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -5.6778    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  2  0  0  0  0
  2 25  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 39  1  0  0  0  0
  4  8  2  0  0  0  0
  4 40  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 38  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 27  2  0  0  0  0
  9 30  1  0  0  0  0
  9 38  1  0  0  0  0
 10 31  1  0  0  0  0
 10 33  2  0  0  0  0
 11 32  1  0  0  0  0
 11 34  2  0  0  0  0
 12 35  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 32  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 31  1  0  0  0  0
 26 29  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  1  0  0  0
 17 50  1  1  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  1  0  0  0
 28 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
M  END
> <External_ID>
AZ1728

> <First Sample Reg. Date>
8/18/06

> <SAU Gyr IC50 (µM)>
0.0365

> <SAU Gyr Ki (µM)>
0.0533

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
26.08

> <Mean Human Prot binding (% free)>

> <Mean LogD>
3.22

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1732
  -OEChem-02281814143D

 65 68  0     1  0  0  0  0  0999 V2000
   -5.9166   -5.1460    2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -4.4466    3.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -8.1449    2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -5.6783    6.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -3.0664    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -3.8243    5.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -5.0381    1.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -3.8974    3.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -7.0058    0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -6.7257    2.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -4.9354    5.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -5.7216    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -4.2986    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -8.3747    3.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -8.5471    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   -8.5906    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   -6.5221    7.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -5.0307    7.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -6.0528    5.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275   -2.2133    3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -2.6818    5.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -4.2088    4.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -3.1889    5.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 36  1  0  0  0  0
  4  8  2  0  0  0  0
  4 37  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  2  0  0  0  0
  9 27  1  0  0  0  0
 10 25  2  0  0  0  0
 10 28  1  0  0  0  0
 10 35  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 33  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 34  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  1  0  0  0
 17 47  1  1  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 26 64  1  0  0  0  0
 29 65  1  0  0  0  0
M  END
> <External_ID>
AZ1732

> <First Sample Reg. Date>
10/5/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0162

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.75

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1733
  -OEChem-02281814143D

 61 64  0     1  0  0  0  0  0999 V2000
    6.2433   -4.6837   -2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   -3.8439   -3.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -7.7054   -3.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -4.7460   -6.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -2.4085   -4.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -3.0812   -5.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -4.7095   -1.7455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -3.3445   -3.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -6.8626   -1.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -6.3225   -2.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -4.0842   -6.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1151   -5.2711   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268   -3.5695   -4.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -7.8098   -4.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -8.1019   -3.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -8.2564   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -5.5080   -7.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -4.0177   -7.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -5.2229   -6.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909   -1.6414   -3.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -1.9230   -4.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -3.5677   -4.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -2.3648   -5.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 35  1  0  0  0  0
  4  8  2  0  0  0  0
  4 36  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
 10 24  2  0  0  0  0
 10 27  1  0  0  0  0
 10 34  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 33  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 32  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  1  0  0  0
 17 46  1  1  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 25 60  1  0  0  0  0
 28 61  1  0  0  0  0
M  END
> <External_ID>
AZ1733

> <First Sample Reg. Date>
10/5/06

> <SAU Gyr IC50 (µM)>
0.0328

> <SAU Gyr Ki (µM)>
0.0299

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.575

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1730
  -OEChem-02281814143D

 71 74  0     1  0  0  0  0  0999 V2000
    0.0301    0.7210    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.8829    4.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -9.9381   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -6.6294    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    1.1859    5.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -8.5592   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -7.4920    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -7.6820    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.7221    3.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.4616    1.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3346   -6.4003    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -7.0077   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -6.5778   -2.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -4.7689   -2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -9.1200   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -6.8670    1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    2.4992    5.7602 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.7667    3.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243  -10.3512   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194  -10.7467   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -9.3296   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -6.1501    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -7.5774    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -5.9700    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    0.5815    6.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    1.0105    5.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -9.3866   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -7.9825   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -8.4492    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -6.8422    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -8.1257    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -5.6778    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -5.3504   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 41  1  0  0  0  0
  3  8  2  0  0  0  0
  3 42  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 25  2  0  0  0  0
  9 30  1  0  0  0  0
  9 40  1  0  0  0  0
 10 31  1  0  0  0  0
 10 33  2  0  0  0  0
 11 32  1  0  0  0  0
 11 34  2  0  0  0  0
 12 35  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 32  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
  1 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  1  0  0  0
 17 51  1  1  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 28 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 36 71  1  0  0  0  0
M  END
> <External_ID>
AZ1730

> <First Sample Reg. Date>
9/11/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.233

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
10.5

> <Mean Human Prot binding (% free)>
5.5

> <Mean LogD>
-0.12

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1731
  -OEChem-02281814143D

 72 75  0     1  0  0  0  0  0999 V2000
   -2.2642    3.0678    5.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    1.2329    3.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    1.1279    3.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -9.9381   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -6.6294    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    1.7456    5.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -8.5592   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -7.4920    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -7.6820    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    4.1039    4.8502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    0.3189    3.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.0877    2.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3346   -6.4003    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -7.0077   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -6.5778   -2.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -4.7689   -2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -9.1200   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -6.8670    1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.7637    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243  -10.3512   -2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194  -10.7467   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -9.3296   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -6.1501    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -7.5774    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -5.9700    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    1.8725    5.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    1.1068    5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -9.3866   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -7.9825   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -8.4492    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -6.8422    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -8.1257    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -5.6778    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -5.3504   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  3  0  0  0  0
  2  8  2  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 42  1  0  0  0  0
  4  9  2  0  0  0  0
  4 43  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7 13  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  1  0  0  0  0
 10 27  2  0  0  0  0
 10 32  1  0  0  0  0
 10 41  1  0  0  0  0
 11 33  1  0  0  0  0
 11 35  2  0  0  0  0
 12 34  1  0  0  0  0
 12 36  2  0  0  0  0
 13 37  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 34  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 33  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
  2 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  1  0  0  0
 18 52  1  1  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 30 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 38 72  1  0  0  0  0
M  END
> <External_ID>
AZ1731

> <First Sample Reg. Date>
9/25/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00659

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
12.22

> <Mean Human Prot binding (% free)>
8.9

> <Mean LogD>
-0.48

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1734
  -OEChem-02281814143D

 65 68  0     1  0  0  0  0  0999 V2000
   -1.8343   -6.6115   -4.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -5.7987   -4.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    0.0441    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.0905    4.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -4.4142   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.2603    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -4.9832   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3337    4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -5.1708   -2.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.6398   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8855   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.7270    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -6.3181    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.2906   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.5470    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.9731    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.2850    0.6985 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9843    1.9372    4.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -8.3088    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455   -5.6304   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6732   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -3.8072   -2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -4.1110   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -6.2156   -3.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.0705   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.5391   -1.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    2.0361    3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -4.8808   -3.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3278   -0.3187 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1752    0.9746    1.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.7145    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -6.8832    1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -6.9599   -0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1188   -5.3039   -1.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9513   -2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -3.7972    0.7204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.2806    4.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.1633    5.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -7.4617   -4.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -5.7950   -4.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.6460   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.0361   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7642    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.9196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3892    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.4302    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.3630    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.4615    5.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    2.6658    4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    1.1815    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -8.6806   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -8.3429    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -8.9300   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4126   -6.5500   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5242   -4.8109   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1418   -5.7812    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2353   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.7200   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6129   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -2.8999   -2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -3.6516   -3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -4.2711   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458   -3.2976   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    2.9815    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.1320    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 37  1  0  0  0  0
  4  8  2  0  0  0  0
  4 38  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  7 36  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 24  2  0  0  0  0
  9 28  1  0  0  0  0
 10 25  2  0  0  0  0
 10 29  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  2  0  0  0  0
 12 30  1  0  0  0  0
 12 31  2  0  0  0  0
 13 32  2  0  0  0  0
 13 33  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 34  1  0  0  0  0
 26 35  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 27 64  1  0  0  0  0
 30 65  1  0  0  0  0
M  END
> <External_ID>
AZ1734

> <First Sample Reg. Date>
10/5/06

> <SAU Gyr IC50 (µM)>
0.0755

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
13.69

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1736
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
    6.2433   -4.6837   -2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   -3.8439   -3.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -4.7460   -6.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -2.4085   -4.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -3.0812   -5.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -4.7095   -1.7455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -3.3445   -3.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -6.6396   -2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -6.6374   -1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -4.0842   -6.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1151   -5.2711   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268   -3.5695   -4.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -5.5080   -7.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -4.0177   -7.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -5.2229   -6.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909   -1.6414   -3.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -1.9230   -4.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -3.5677   -4.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -2.3648   -5.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -7.6038   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  8  2  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 10 33  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 32  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 31  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  1  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 24 56  1  0  0  0  0
 27 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <External_ID>
AZ1736

> <First Sample Reg. Date>
10/5/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00378

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2383

> <Mean Human Prot binding (% free)>
1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1735
  -OEChem-02281814143D

 62 65  0     1  0  0  0  0  0999 V2000
   -5.9166   -5.1460    2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -4.4466    3.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    0.2710    3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -3.0664    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -1.6373    4.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -5.0381    1.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -3.8974    3.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -6.9681    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -6.8098    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -1.0624    3.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -5.7216    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -4.2986    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.6802    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.8802    3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    0.2665    3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -3.5393    5.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -3.0808    4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   -1.6369    4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.0131    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -7.7899    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 35  1  0  0  0  0
  4  8  2  0  0  0  0
  4 36  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
 10 24  2  0  0  0  0
 10 27  1  0  0  0  0
 10 34  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 32  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 33  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  1  0  0  0
 17 46  1  1  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 25 60  1  0  0  0  0
 28 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <External_ID>
AZ1735

> <First Sample Reg. Date>
10/5/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00211

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.113

> <Mean Human Prot binding (% free)>
2.7

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1741
  -OEChem-02281814143D

 53 56  0     1  0  0  0  0  0999 V2000
    6.1025   -4.7895   -2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -1.6809   -3.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -8.1296   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -5.0246   -2.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337   -3.5827   -3.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -3.0287   -3.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -6.5545   -2.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -6.7067   -1.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -5.5207   -2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -1.0025   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685   -1.4624   -4.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -1.5846   -3.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -8.5538   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -8.5431   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -8.3694   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 32  1  0  0  0  0
  3  7  2  0  0  0  0
  3 33  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
  9 31  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 30  1  0  0  0  0
 18 24  1  0  0  0  0
 19 29  1  0  0  0  0
 21 24  1  0  0  0  0
  1 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 23 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <External_ID>
AZ1741

> <First Sample Reg. Date>
10/27/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0488

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.873

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1740
  -OEChem-02281814143D

 57 60  0     1  0  0  0  0  0999 V2000
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -8.2469    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -6.9317    2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -6.8181    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -8.5536   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -8.6669    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -8.6039    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 33  1  0  0  0  0
  3  7  2  0  0  0  0
  3 34  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
  9 32  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 31  1  0  0  0  0
 18 25  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 22 25  1  0  0  0  0
  1 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 24 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <External_ID>
AZ1740

> <First Sample Reg. Date>
10/27/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0223

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.647

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1737
  -OEChem-02281814143D

 62 65  0     1  0  0  0  0  0999 V2000
   -1.8343   -6.6115   -4.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -5.7987   -4.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    0.0441    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.0905    4.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -4.4142   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.2603    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -4.9832   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3337    4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -5.1708   -2.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.6398   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8855   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.7270    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -6.3181    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.2906   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.5470    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.9731    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.2850    0.6985 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9843    1.9372    4.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455   -5.6304   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6732   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -3.8072   -2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -4.1110   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -6.2156   -3.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.0705   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.5391   -1.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    2.0361    3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -4.8808   -3.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3278   -0.3187 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1752    0.9746    1.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.7145    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -7.2816   -0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -6.4979    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1188   -5.3039   -1.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9513   -2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -3.7972    0.7204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.2806    4.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.1633    5.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -7.4617   -4.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -5.7950   -4.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.6460   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.0361   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7642    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.9196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3892    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.4302    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.3630    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.4615    5.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    2.6658    4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    1.1815    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4126   -6.5500   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5242   -4.8109   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1418   -5.7812    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2353   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.7200   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6129   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -2.8999   -2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -3.6516   -3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -4.2711   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458   -3.2976   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    2.9815    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.1320    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -7.4133    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 36  1  0  0  0  0
  4  8  2  0  0  0  0
  4 37  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  2  0  0  0  0
 10 28  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  2  0  0  0  0
 13 31  2  0  0  0  0
 13 32  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 33  1  0  0  0  0
 25 34  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 26 60  1  0  0  0  0
 29 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <External_ID>
AZ1737

> <First Sample Reg. Date>
10/5/06

> <SAU Gyr IC50 (µM)>
<0.0103

> <SAU Gyr Ki (µM)>
0.00989

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.4382

> <Mean Human Prot binding (% free)>
0.9

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1738
  -OEChem-02281814143D

 68 71  0     1  0  0  0  0  0999 V2000
   -1.5092    1.1713    5.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    0.7210    3.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    0.8825    4.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -4.8070   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -4.5218   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -6.1266   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -5.3783   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259   -4.9860   -5.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198   -7.6738    4.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -7.4933    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -5.6825   -4.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -8.0715    2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    1.4080    6.5210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    0.7214    3.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -3.7267   -0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    0.4612    1.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4990   -6.2411    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -7.1368   -0.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -6.4492   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -4.9085   -3.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -7.1723    3.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -2.8354   -1.9070 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.7649    3.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -3.9899   -5.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -4.8888   -6.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3032   -5.5686   -6.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -6.9594    4.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -8.6352    4.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -7.8103    3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -7.3041    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -8.1780    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -6.6780   -4.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468   -5.7780   -3.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -9.0205    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -8.2389    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -5.3933    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 25  3  0  0  0  0
  2  3  2  0  0  0  0
  2 30  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 40  1  0  0  0  0
  5  9  2  0  0  0  0
  5 41  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  2  0  0  0  0
 10 31  1  0  0  0  0
 10 39  1  0  0  0  0
 11 32  1  0  0  0  0
 11 34  2  0  0  0  0
 12 33  1  0  0  0  0
 12 35  2  0  0  0  0
 13 36  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 33  1  0  0  0  0
 20 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 26 28  2  0  0  0  0
 28 30  1  0  0  0  0
  2 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  1  0  0  0
 18 50  1  1  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 29 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
> <External_ID>
AZ1738

> <First Sample Reg. Date>
10/9/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0164

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.202

> <Mean Human Prot binding (% free)>
1.3

> <Mean LogD>
1.43

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1743
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 32  1  0  0  0  0
  3  7  2  0  0  0  0
  3 33  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
  9 31  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 30  1  0  0  0  0
 18 24  1  0  0  0  0
 19 30  1  0  0  0  0
 21 24  1  0  0  0  0
  1 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 23 52  1  0  0  0  0
 26 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1743

> <First Sample Reg. Date>
10/27/06

> <SAU Gyr IC50 (µM)>
0.00133

> <SAU Gyr Ki (µM)>
0.00807

> <Sau516 MIC (µg/ml)>
0.0404

> <Sau516  MIC (µM)>
0.1088

> <Mean Human Prot binding (% free)>
3.511

> <Mean LogD>
0.15

> <Determination of pKa HA1>
2.055

> <Determination of pKa HA2>
11.82

> <Determination of pKa B1>
4.54

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1744
  -OEChem-02281814143D

 50 53  0     1  0  0  0  0  0999 V2000
    6.1025   -4.7895   -2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -1.6809   -3.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -5.0246   -2.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337   -3.5827   -3.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -3.0287   -3.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -6.5722   -2.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -6.7215   -1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -5.5207   -2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -1.0025   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685   -1.4624   -4.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -1.5846   -3.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -7.6886   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 31  1  0  0  0  0
  3  7  2  0  0  0  0
  3 32  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 23  1  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
  9 30  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 29  1  0  0  0  0
 18 23  1  0  0  0  0
 20 23  1  0  0  0  0
  1 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 22 48  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <External_ID>
AZ1744

> <First Sample Reg. Date>
10/27/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.129

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2588

> <Mean Human Prot binding (% free)>
4.2

> <Mean LogD>
-0.02

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1742
  -OEChem-02281814143D

 57 60  0     1  0  0  0  0  0999 V2000
   -2.0841   -6.6686   -3.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    0.0441    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.0905    4.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -4.4142   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.2603    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -4.9832   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3337    4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -5.1708   -2.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.6398   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8855   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.7270    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -6.3181    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.2906   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.5470    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.9731    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.2850    0.6985 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9843    1.9372    4.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -3.3026   -3.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -7.9901    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7349   -5.6024   -4.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3307    1.5391   -1.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    2.0361    3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -4.6581   -3.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3278   -0.3187 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1752    0.9746    1.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.7145    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -7.1162   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -6.6705    1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9513   -2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -3.7972    0.7204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.2806    4.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.1633    5.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -7.6340   -4.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.6460   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.0361   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7642    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.9196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3892    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.4302    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.3630    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.4615    5.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    2.6658    4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    1.1815    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -2.7640   -4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -3.3086   -4.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -2.8360   -2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -8.1210    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -8.7263    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -8.1210    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2353   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.7200   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6129   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    2.9815    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.1320    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 34  1  0  0  0  0
  3  7  2  0  0  0  0
  3 35  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 21  2  0  0  0  0
  8 26  1  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 26  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 22 26  1  0  0  0  0
 24 32  1  0  0  0  0
  1 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 25 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <External_ID>
AZ1742

> <First Sample Reg. Date>
10/27/06

> <SAU Gyr IC50 (µM)>
0.0668

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
14.78

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1739
  -OEChem-02281814143D

 72 74  0     1  0  0  0  0  0999 V2000
    2.5523    5.2049    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    6.5458    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -4.4996    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    4.4367   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -4.2821    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    6.5562   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -5.6923    2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    2.9718   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -5.1050    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.8758   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -0.6088   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -1.1419    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    1.0743   -0.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2550    0.3424    1.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5498    7.6610   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4645   -4.0943    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.6497    3.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631  -10.0685    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069   -6.5294    2.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237   -5.0880    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -8.4678    2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -7.0431    3.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5976   -3.4811    1.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    5.2687   -1.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.1905   -6.0876    2.3961 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    2.4781   -0.1173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -6.3671    3.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    2.2883   -0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -6.3596    1.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3873   -3.4646    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3296   -5.7262    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019   -5.7157    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -9.2810    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894   -8.1928    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -7.9154    4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058   -6.1698    4.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -7.4262    3.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    4.9774   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -5.5478    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    3.0977    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 38  1  0  0  0  0
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 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  1  0  0  0
 15 47  1  1  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 26 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <External_ID>
AZ1739

> <First Sample Reg. Date>
10/12/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00894

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.649

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1745
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
   -2.0841   -6.6686   -3.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    0.0441    4.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.0905    4.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -4.4142   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.2603    3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -4.9832   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3337    4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -5.1708   -2.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -2.6398   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8855   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.7270    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -6.3181    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.2906   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.5470    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.9731    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.2850    0.6985 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9843    1.9372    4.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -3.3026   -3.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6732   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -6.4517   -2.8301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -5.6024   -4.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.0705   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.5391   -1.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    2.0361    3.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -4.6581   -3.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3278   -0.3187 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1752    0.9746    1.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.7145    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -7.1293   -0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -6.6884    1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.9513   -2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -3.7972    0.7204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.2806    4.0795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.1633    5.5558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -7.6340   -4.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.6460   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.0361   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.7642    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.9196    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.3892    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -1.4302    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.3630    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.4615    5.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    2.6658    4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    1.1815    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -2.7640   -4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -3.3086   -4.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -2.8360   -2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2353   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.7200   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6129   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    2.9815    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.1320    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -7.6056    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 33  1  0  0  0  0
  3  7  2  0  0  0  0
  3 34  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  2  0  0  0  0
  8 25  1  0  0  0  0
  9 22  2  0  0  0  0
  9 26  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 25  1  0  0  0  0
 19 31  1  0  0  0  0
 21 25  1  0  0  0  0
 23 31  1  0  0  0  0
  1 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 24 52  1  0  0  0  0
 27 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <External_ID>
AZ1745

> <First Sample Reg. Date>
10/30/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
>0.445

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.474

> <Mean Human Prot binding (% free)>
1.9

> <Mean LogD>
0.84

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1749
  -OEChem-02281814143D

 47 50  0     1  0  0  0  0  0999 V2000
   -1.2730   -4.8070   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    0.7255    3.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -4.5222   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    0.7417    3.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -5.3888   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -3.7265   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    0.9051    4.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    0.4773    2.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -5.0545   -3.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -6.7093   -1.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8358   -1.9072 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    0.8279    3.4327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -5.7945   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    0.7914    3.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -7.3148   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2 19  2  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 29  1  0  0  0  0
  4  7  2  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 31  1  0  0  0  0
  9 18  2  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 20 22  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <External_ID>
AZ1749

> <First Sample Reg. Date>
11/13/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0175

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
63.39

> <Mean Human Prot binding (% free)>
2.9

> <Mean LogD>
-0.11

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1748
  -OEChem-02281814143D

 50 53  0     1  0  0  0  0  0999 V2000
   -1.2730   -4.8070   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    0.7255    3.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    5.8140    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8509    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    4.6330    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -4.5222   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    6.2720    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    0.7417    3.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -2.6356   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    3.2556    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -5.3888   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.0603   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3566   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2304    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.1940    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6893    1.2541   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383    6.8591    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -7.6812   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -3.7265   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    0.9051    4.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    0.4773    2.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    4.9235    2.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4613    2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.3514   -0.5394 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7318    2.6042    0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.7699    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086   -5.0336   -3.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -6.7101   -1.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8358   -1.9072 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.0090   -0.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    8.5056    1.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    0.8279    3.4327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -5.7945   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    0.7914    3.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.7818   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.2648   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -0.4741   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.5107   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.4863   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9527    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.2741    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1396   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    7.1489    3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    6.1565    4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    7.7579    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -8.6744   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -7.6591   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -7.4395   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    4.2465    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.0476    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 19  1  0  0  0  0
  2 20  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 30  1  0  0  0  0
  4  7  2  0  0  0  0
  4 31  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  8 32  1  0  0  0  0
  9 19  2  0  0  0  0
  9 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 25  1  0  0  0  0
 18 28  1  0  0  0  0
 21 23  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 22 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <External_ID>
AZ1748

> <First Sample Reg. Date>
11/9/06

> <SAU Gyr IC50 (µM)>
0.0519

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.855

> <Mean Human Prot binding (% free)>

> <Mean LogD>
3.12

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1747
  -OEChem-02281814143D

 51 54  0     1  0  0  0  0  0999 V2000
    3.1195   -3.5141   -2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306    2.4090    2.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250    2.9718    3.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    1.0618    2.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -4.4091   -3.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348    1.9514    2.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -2.8687   -1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    2.5101   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    3.8452   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.0199    2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -5.4362   -4.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.5993   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    1.7950    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -1.8246    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -2.8377   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -1.0742    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -0.7327    1.0555 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0619   -0.0168    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106    1.9487    2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -2.6297   -1.7316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    0.7950    2.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -2.1568   -0.7842 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3153    0.2079    1.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985   -0.9352    3.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -6.2168   -4.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    0.6766   -0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    0.8773    1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741   -5.5298   -4.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -4.1429   -2.5886 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    3.2569    3.0600 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830    4.6085    3.3556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1789   -3.4612   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    4.4642    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    4.3199   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    2.1557   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    1.0541   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    1.2588    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    2.4891    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -1.3790   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589   -2.3432    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -3.4124    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -3.5469   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -0.6113   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -1.4981    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -1.1770    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1250    2.1304    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1168    0.9885    3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1147    2.7233    3.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436   -0.1157    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    0.9884    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -6.2341   -5.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 25  2  0  0  0  0
 11 28  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
  1 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <External_ID>
AZ1747

> <First Sample Reg. Date>
11/6/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0158

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
2.052

> <Mean Human Prot binding (% free)>
0.6

> <Mean LogD>
0.82

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1746
  -OEChem-02281814143D

 54 58  0     1  0  0  0  0  0999 V2000
    3.5001   -3.1058    3.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -1.5777   -4.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -1.0787   -5.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -1.0351   -4.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -1.9145    4.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.2461   -6.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -1.9731    2.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -1.2345   -3.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -1.5475    5.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    2.9817    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    2.6252   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -2.4571   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -2.7030    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248   -0.2637    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    0.4117    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    1.8763   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.0409   -1.1802 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7552    1.7862   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    0.0123   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552    0.5427   -7.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -3.1414    2.7230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -0.2270   -5.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -1.6549    1.3145 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3552   -0.8824   -2.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -1.7057   -3.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -0.4365    6.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -0.0628    0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.3444   -0.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -2.5538    6.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   -0.7853    3.7132 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -2.6520   -3.0485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0364   -1.4438   -5.6501 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -3.9897    4.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    3.8725    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    2.8113    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    2.2141   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475    3.2763   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -3.2019   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -2.6128   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -3.6875    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -2.7299   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.0440    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    0.4200    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    0.4107    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -0.2847   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    1.3367   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    2.9139   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -0.9217   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -0.0428   -8.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    1.4621   -7.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    0.8713   -7.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    0.3029   -5.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -0.5578   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -2.3111    7.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 26  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
  1 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1746

> <First Sample Reg. Date>
11/6/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00215

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.9972

> <Mean Human Prot binding (% free)>
1.2

> <Mean LogD>
0.88

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1754
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
    2.1897    6.3699   -4.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    5.7630   -3.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    6.0364   -2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4516    6.9553   -2.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    6.8639   -5.6613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    5.2656   -1.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    4.1245   -3.4781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    7.9523   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    6.5835   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    7.0837   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    5.2585   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  3  0  0  0  0
  2 22  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4 34  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  2  0  0  0  0
  9 26  1  0  0  0  0
 10 24  2  0  0  0  0
 10 27  1  0  0  0  0
 10 33  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 32  1  0  0  0  0
 19 26  1  0  0  0  0
 20 32  1  0  0  0  0
 23 26  1  0  0  0  0
  2 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 25 53  1  0  0  0  0
 28 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <External_ID>
AZ1754

> <First Sample Reg. Date>
11/29/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00191

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.98

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
-1.1

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1752
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
    2.1897    6.3699   -4.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    5.7630   -3.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    6.0364   -2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4516    6.9553   -2.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -8.2469    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    6.8639   -5.6613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    5.2656   -1.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -6.9317    2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -6.8181    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    4.1245   -3.4781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    7.9523   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    6.5835   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    7.0837   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -8.5536   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -8.6669    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -8.6039    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    5.2585   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 22  3  0  0  0  0
  2 23  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
 10 25  2  0  0  0  0
 10 28  1  0  0  0  0
 10 34  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 33  1  0  0  0  0
 19 27  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 24 27  1  0  0  0  0
  2 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 26 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <External_ID>
AZ1752

> <First Sample Reg. Date>
11/22/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0783

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.707

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
2.23

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1753
  -OEChem-02281814143D

 66 69  0     1  0  0  0  0  0999 V2000
    2.1897    6.3699   -4.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -5.1460    2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -4.4466    3.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    5.7630   -3.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    6.0364   -2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4516    6.9553   -2.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -8.1449    2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -5.6783    6.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -3.0664    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -3.8243    5.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    6.8639   -5.6613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -5.0381    1.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    5.2656   -1.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -3.8974    3.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -7.0058    0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -6.7257    2.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -4.9354    5.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    4.1245   -3.4781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -5.7216    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -4.2986    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    7.9523   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    6.5835   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    7.0837   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -8.3747    3.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -8.5471    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   -8.5906    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   -6.5221    7.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -5.0307    7.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -6.0528    5.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275   -2.2133    3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -2.6818    5.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -4.2088    4.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -3.1889    5.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    5.2585   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  3  0  0  0  0
  2  3  2  0  0  0  0
  2 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5 38  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 26  2  0  0  0  0
 10 29  1  0  0  0  0
 11 27  2  0  0  0  0
 11 30  1  0  0  0  0
 11 37  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  2  0  0  0  0
 13 33  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 35  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 36  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  1  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 28 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <External_ID>
AZ1753

> <First Sample Reg. Date>
11/22/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00932

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
7.117

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
1.99

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1755
  -OEChem-02281814143D

 63 66  0     1  0  0  0  0  0999 V2000
    2.1897    6.3699   -4.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -5.1460    2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -4.4466    3.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    5.7630   -3.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    6.0364   -2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4516    6.9553   -2.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    0.2710    3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -3.0664    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -1.6373    4.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    6.8639   -5.6613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -5.0381    1.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    5.2656   -1.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -3.8974    3.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -6.9681    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -6.8098    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -1.0624    3.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    4.1245   -3.4781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -5.7216    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -4.2986    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    7.9523   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    6.5835   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    7.0837   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.6802    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.8802    3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    0.2665    3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -3.5393    5.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -3.0808    4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   -1.6369    4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.0131    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    5.2585   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -7.7899    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  3  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5 37  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 25  2  0  0  0  0
 10 28  1  0  0  0  0
 11 26  2  0  0  0  0
 11 29  1  0  0  0  0
 11 36  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  2  0  0  0  0
 13 32  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 34  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 35  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  1  0  0  0
 18 47  1  1  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 27 61  1  0  0  0  0
 30 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <External_ID>
AZ1755

> <First Sample Reg. Date>
11/29/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00855

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.9124

> <Mean Human Prot binding (% free)>
6.4

> <Mean LogD>
1.16

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1757
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
   -6.3298   -4.3038    2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202   -5.0180    3.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276   -3.9185    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918   -5.3197    3.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -4.9625    3.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2724   -4.0480    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452   -5.3287    3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -3.3608    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301   -5.8751    4.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 32  1  0  0  0  0
  6 11  2  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 12 23  2  0  0  0  0
 12 25  1  0  0  0  0
 12 31  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 30  1  0  0  0  0
 21 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  1  0  0  0
 19 45  1  1  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1757

> <First Sample Reg. Date>
12/4/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.113

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1234

> <Mean Human Prot binding (% free)>
0.3

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>
11.78

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1751
  -OEChem-02281814143D

 56 59  0     1  0  0  0  0  0999 V2000
   -0.3316   -5.8592   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    3.9719   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    5.3770   -2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448    3.6627   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -5.6481    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    5.8837   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -3.6736   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    2.3342   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -6.5798    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -0.7583   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -2.1580   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -1.3618    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    0.3280   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    1.1363    1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    0.3075    0.0250 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1071    1.4012    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    0.0726    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    7.2671   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    2.7959   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    1.3456    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -4.7282   -0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    4.8326   -0.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -2.3571   -0.0552 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1718    1.6264   -0.5182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    1.9347    0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546   -6.3112    0.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    0.2508   -0.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    1.0445    1.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -7.8858    0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -3.9689    0.2670 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    2.8792   -3.5397 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    6.2690   -3.8043 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -6.8263   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -0.6781   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -0.5939   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -2.3057    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -2.8932   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -1.5947    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.4352    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    0.5610   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -0.6581   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    0.2199    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    1.9522    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    0.2884    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    7.5341   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    7.4144    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    8.0019   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    3.5471    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    2.8389   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    2.9670   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    2.1074    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    1.5243   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    0.3658    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349    4.9087    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    1.9930   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -8.5358    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 26  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
  1 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <External_ID>
AZ1751

> <First Sample Reg. Date>
11/13/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.543

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.9932

> <Mean Human Prot binding (% free)>
2

> <Mean LogD>
1.07

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1750
  -OEChem-02281814143D

 59 62  0     1  0  0  0  0  0999 V2000
   -0.3316   -5.8592   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    3.9719   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    5.3770   -2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448    3.6627   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -5.6481    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    5.8837   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -3.6736   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    2.3342   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -6.5798    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -0.7583   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -2.1580   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -1.3618    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    0.3280   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    1.1363    1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    0.3075    0.0250 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1071    1.4012    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    0.0726    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    7.2671   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    2.7959   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    1.3456    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -8.9173    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -4.7282   -0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    4.8326   -0.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -2.3571   -0.0552 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1718    1.6264   -0.5182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    1.9347    0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -6.2900    0.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    0.2508   -0.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    1.0445    1.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626   -7.8853    0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -3.9689    0.2670 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    2.8792   -3.5397 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    6.2690   -3.8043 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -6.8263   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -0.6781   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -0.5939   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -2.3057    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -2.8932   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -1.5947    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.4352    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    0.5610   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -0.6581   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    0.2199    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    1.9522    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    0.2884    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    7.5341   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    7.4144    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    8.0019   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    3.5471    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    2.8389   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    2.9670   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    2.1074    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    1.5243   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    0.3658    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -9.8894   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -8.8899    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -8.7492   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349    4.9087    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    1.9930   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 33  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 21 30  1  0  0  0  0
  1 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <External_ID>
AZ1750

> <First Sample Reg. Date>
11/13/06

> <SAU Gyr IC50 (µM)>
0.155

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
8

> <Sau516  MIC (µM)>
15.46

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1756
  -OEChem-02281814143D

 60 63  0     1  0  0  0  0  0999 V2000
   -6.3298   -4.3038    2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202   -5.0180    3.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276   -3.9185    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918   -5.3197    3.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -8.5802    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -8.2085    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -4.9625    3.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -6.9597    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -6.7834    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2724   -4.0480    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452   -5.3287    3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -3.3608    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301   -5.8751    4.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660   -8.1470    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459   -8.2267    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -9.6681    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -8.6448    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -8.5616    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 34  1  0  0  0  0
  6 11  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 12 25  2  0  0  0  0
 12 27  1  0  0  0  0
 12 33  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  2  0  0  0  0
 14 30  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 31  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  1  0  0  0
 19 47  1  1  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 26 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <External_ID>
AZ1756

> <First Sample Reg. Date>
12/4/06

> <SAU Gyr IC50 (µM)>
0.0586

> <SAU Gyr Ki (µM)>
0.0856

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.714

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
3.36

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1758
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
    3.2547    5.6714   -4.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    4.2395   -2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    5.4660   -3.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    6.4435   -2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8725    7.8953   -2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -8.2469    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    5.8387   -5.7587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    5.8476   -1.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -6.9317    2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -6.8181    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    3.2666   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    8.4544   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    8.2867   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    8.1452   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -8.5536   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -8.6669    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -8.6039    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    6.3252   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  3  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
 10 25  2  0  0  0  0
 10 28  1  0  0  0  0
 10 34  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 33  1  0  0  0  0
 19 27  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 24 27  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 26 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <External_ID>
AZ1758

> <First Sample Reg. Date>
12/4/06

> <SAU Gyr IC50 (µM)>
0.102

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
132.1

> <Mean Human Prot binding (% free)>
2.2

> <Mean LogD>
1.35

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1759
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
    3.2547    5.6714   -4.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    4.2395   -2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    5.4660   -3.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    6.4435   -2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8725    7.8953   -2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    5.8387   -5.7587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    5.8476   -1.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    3.2666   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    8.4544   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    8.2867   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    8.1452   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    6.3252   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  3  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  2  0  0  0  0
  9 26  1  0  0  0  0
 10 24  2  0  0  0  0
 10 27  1  0  0  0  0
 10 33  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 32  1  0  0  0  0
 19 26  1  0  0  0  0
 20 32  1  0  0  0  0
 23 26  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 25 53  1  0  0  0  0
 28 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <External_ID>
AZ1759

> <First Sample Reg. Date>
12/4/06

> <SAU Gyr IC50 (µM)>
0.0374

> <SAU Gyr Ki (µM)>
0.0164

> <Sau516 MIC (µg/ml)>
64

> <Sau516  MIC (µM)>
136

> <Mean Human Prot binding (% free)>
12.2

> <Mean LogD>
-1.62

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1760
  -OEChem-02281814143D

 56 59  0     1  0  0  0  0  0999 V2000
    5.9804   -3.5755   -3.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640   -4.4624   -3.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -3.2757   -3.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -5.0181   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -7.8403   -4.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -7.7073   -3.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -4.7512   -1.5885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -6.8617   -1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -6.3241   -2.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3724   -3.1190   -4.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700   -4.7107   -3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -2.5843   -4.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884   -5.7156   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -7.2910   -5.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -7.4570   -4.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -8.8924   -4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -8.2588   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -8.0899   -3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 33  1  0  0  0  0
  6 11  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 12 32  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  2  0  0  0  0
 14 29  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  1  0  0  0
 19 46  1  1  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 25 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <External_ID>
AZ1760

> <First Sample Reg. Date>
12/7/06

> <SAU Gyr IC50 (µM)>
0.0415

> <SAU Gyr Ki (µM)>
0.105

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.799

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1761
  -OEChem-02281814143D

 50 53  0     1  0  0  0  0  0999 V2000
    6.6048   -3.8833   -2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   -4.4362   -3.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   -3.5994   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -4.6843   -4.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -4.4219   -3.5632 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -6.6411   -2.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -6.6360   -1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4987   -3.6742   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796   -4.6658   -3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587   -3.1677   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701   -5.1149   -5.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -7.6025   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 31  1  0  0  0  0
  6 11  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 12 22  2  0  0  0  0
 12 24  1  0  0  0  0
 12 30  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  2  0  0  0  0
 14 27  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  1  0  0  0
 19 44  1  1  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <External_ID>
AZ1761

> <First Sample Reg. Date>
12/7/06

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0202

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1264

> <Mean Human Prot binding (% free)>
0.3

> <Mean LogD>
2.92

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1764
  -OEChem-02281814143D

 56 59  0     1  0  0  0  0  0999 V2000
   -5.1256   -3.4402    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -5.4229    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -6.2408    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -8.1886    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5703    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -5.3340    2.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.8369   -6.4259    4.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -6.9738    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -6.7653    1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -4.1737    2.8461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -2.5216    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -8.4515    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -8.6447    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -8.5492    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -7.2155    4.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271   -6.4811    4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  8  2  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
  9 32  1  0  0  0  0
 10 22  2  0  0  0  0
 10 25  1  0  0  0  0
 10 31  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 30  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
  1 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <External_ID>
AZ1764

> <First Sample Reg. Date>
1/23/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00892

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.9166

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1763
  -OEChem-02281814143D

 61 64  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725   -5.0972    3.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650   -4.5033    2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0053   -5.8143    4.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6085   -4.3862    2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -3.2559    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178   -4.9541    3.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006   -3.9833    1.6086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -6.9681    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -6.8098    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228   -6.8921    4.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499   -5.7178    5.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9923   -5.4282    4.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0285   -3.4729    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8248   -4.3502    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1777   -5.2466    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -2.1942    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -3.4261   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -3.6133   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -7.7899    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  7  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 23  2  0  0  0  0
 10 27  1  0  0  0  0
 10 33  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 32  1  0  0  0  0
 21 26  1  0  0  0  0
 22 32  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 25 59  1  0  0  0  0
 28 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <External_ID>
AZ1763

> <First Sample Reg. Date>
1/16/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00154

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1164

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
2.75

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1762
  -OEChem-02281814143D

 64 67  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725   -5.0972    3.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650   -4.5033    2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0053   -5.8143    4.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6085   -4.3862    2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -3.2559    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -8.2070    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178   -4.9541    3.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006   -3.9833    1.6086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -6.9606    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -6.7821    1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228   -6.8921    4.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499   -5.7178    5.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9923   -5.4282    4.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0285   -3.4729    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8248   -4.3502    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1777   -5.2466    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -2.1942    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -3.4261   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -3.6133   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583   -8.4837    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -8.5730    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -8.6463    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  2  7  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 20  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  2  0  0  0  0
 10 28  1  0  0  0  0
 10 34  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 33  1  0  0  0  0
 21 27  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 26 63  1  0  0  0  0
 29 64  1  0  0  0  0
M  END
> <External_ID>
AZ1762

> <First Sample Reg. Date>
1/16/07

> <SAU Gyr IC50 (µM)>
0.0257

> <SAU Gyr Ki (µM)>
0.0205

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.601

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
3.37

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1767
  -OEChem-02281814143D

 52 55  0     1  0  0  0  0  0999 V2000
    5.3731   -3.0607   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.8110   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -3.6115   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -4.5881   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -4.8465   -3.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -5.9910   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -7.9133   -2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3285   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   -4.8352   -3.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3386   -5.7299   -4.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -6.7107   -1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -6.5108   -2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566   -3.6539   -2.7943 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4376   -2.2197   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -8.1748   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -8.4778   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -8.1491   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955   -6.4868   -4.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477   -5.7323   -4.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  8  2  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  2  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 21  2  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 29  1  0  0  0  0
 19 28  1  0  0  0  0
  1 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <External_ID>
AZ1767

> <First Sample Reg. Date>
1/23/07

> <SAU Gyr IC50 (µM)>
0.0147

> <SAU Gyr Ki (µM)>
0.0192

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.875

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1765
  -OEChem-02281814143D

 59 62  0     1  0  0  0  0  0999 V2000
   -5.1256   -3.4402    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -5.4229    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -6.2408    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -7.5431    4.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -8.1886    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5703    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -5.3340    2.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.8369   -6.4259    4.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -6.9738    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -6.7653    1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -4.1737    2.8461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -2.5216    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -7.4524    4.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   -8.4896    4.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -7.5542    5.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -8.4515    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -8.6447    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -8.5492    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242   -6.4222    4.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  8  2  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
  9 33  1  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 10 32  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 31  1  0  0  0  0
 19 26  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
  1 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
> <External_ID>
AZ1765

> <First Sample Reg. Date>
1/23/07

> <SAU Gyr IC50 (µM)>
<0.0112

> <SAU Gyr Ki (µM)>
0.0109

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.787

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1768
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
    5.3731   -3.0607   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.8110   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -3.6115   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -4.5881   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -4.8465   -3.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -5.9910   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   -6.7882   -5.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3386   -5.7299   -4.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -6.7107   -1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -6.5108   -2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566   -3.6539   -2.7943 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  8  2  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
  9 32  1  0  0  0  0
 10 22  2  0  0  0  0
 10 25  1  0  0  0  0
 10 31  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 30  1  0  0  0  0
 19 25  1  0  0  0  0
 20 29  1  0  0  0  0
  1 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <External_ID>
AZ1768

> <First Sample Reg. Date>
1/23/07

> <SAU Gyr IC50 (µM)>
0.026

> <SAU Gyr Ki (µM)>
0.0267

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.827

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1766
  -OEChem-02281814143D

 62 65  0     1  0  0  0  0  0999 V2000
   -5.1256   -3.4402    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -5.4229    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -6.2408    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782   -7.5312    4.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418   -6.4709    4.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -8.1886    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5703    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -5.3340    2.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369   -6.4259    4.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -6.9738    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -6.7653    1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -4.1737    2.8461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -2.5216    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590   -8.2241    5.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -7.1399    5.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -8.0774    3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103   -7.3568    5.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9135   -6.5098    3.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4788   -5.5809    5.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -8.4515    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -8.6447    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -8.5492    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  8  2  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
  9 34  1  0  0  0  0
 10 24  2  0  0  0  0
 10 28  1  0  0  0  0
 10 33  1  0  0  0  0
 11 27  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 32  1  0  0  0  0
 19 28  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
  1 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  1  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 25 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <External_ID>
AZ1766

> <First Sample Reg. Date>
1/23/07

> <SAU Gyr IC50 (µM)>
0.0205

> <SAU Gyr Ki (µM)>
0.026

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.487

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1770
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
    5.8840   -4.5041   -3.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737   -4.0343   -2.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -3.0798   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -7.9248   -1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -4.4126   -3.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -3.6453   -1.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -6.7029   -2.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -6.5214   -1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   -4.9037   -4.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -3.9468   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218   -1.9937   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -3.3517    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -3.4785    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -8.1949   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -8.1701   -3.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -8.4770   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  8  2  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
 10 22  2  0  0  0  0
 10 25  1  0  0  0  0
 10 31  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 30  1  0  0  0  0
 19 24  1  0  0  0  0
 20 29  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <External_ID>
AZ1770

> <First Sample Reg. Date>
1/23/07

> <SAU Gyr IC50 (µM)>
0.0224

> <SAU Gyr Ki (µM)>
0.0464

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.88

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1769
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
    5.3731   -3.0607   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.8110   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -3.6115   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -4.5881   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -4.8465   -3.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -5.9910   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523   -6.7805   -5.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7756   -5.6902   -4.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -7.9133   -2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3285   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   -4.8352   -3.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386   -5.7299   -4.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -6.7107   -1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -6.5108   -2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566   -3.6539   -2.7943 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4376   -2.2197   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -7.3767   -5.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -6.3300   -5.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903   -7.4405   -4.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185   -6.4849   -5.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772   -5.8286   -3.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330   -4.7268   -5.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -8.1748   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -8.4778   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -8.1491   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  8  2  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
  9 33  1  0  0  0  0
 10 23  2  0  0  0  0
 10 27  1  0  0  0  0
 10 32  1  0  0  0  0
 11 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 31  1  0  0  0  0
 19 27  1  0  0  0  0
 20 27  1  0  0  0  0
 21 30  1  0  0  0  0
  1 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <External_ID>
AZ1769

> <First Sample Reg. Date>
1/23/07

> <SAU Gyr IC50 (µM)>
0.0204

> <SAU Gyr Ki (µM)>
0.0388

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.562

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1771
  -OEChem-02281814143D

 53 56  0     1  0  0  0  0  0999 V2000
   -5.1256   -3.4402    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -5.4229    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -6.2408    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5703    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -5.3340    2.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.8369   -6.4259    4.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -6.9895    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -6.7827    1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -4.1737    2.8461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -2.5216    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -7.2155    4.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271   -6.4811    4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -7.7625    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  8  2  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  2  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 21  2  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 29  1  0  0  0  0
 19 29  1  0  0  0  0
  1 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <External_ID>
AZ1771

> <First Sample Reg. Date>
1/24/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00116

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1185

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
3.02

> <Determination of pKa HA1>

> <Determination of pKa HA2>
11.9

> <Determination of pKa B1>
4.78

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1774
  -OEChem-02281814143D

 49 52  0     1  0  0  0  0  0999 V2000
    5.3731   -3.0607   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.8110   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -3.6115   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -4.5881   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -4.8465   -3.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -5.9910   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3285   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   -4.8352   -3.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3386   -5.7299   -4.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -6.7262   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -6.5279   -2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566   -3.6539   -2.7943 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4376   -2.2197   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955   -6.4868   -4.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477   -5.7323   -4.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -7.4931   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 31  1  0  0  0  0
  3  8  2  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  2  0  0  0  0
 10 23  1  0  0  0  0
 10 29  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  2  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 28  1  0  0  0  0
  1 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  1  0  0  0
 17 41  1  1  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <External_ID>
AZ1774

> <First Sample Reg. Date>
1/24/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00243

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2503

> <Mean Human Prot binding (% free)>
<0.3

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1772
  -OEChem-02281814143D

 56 59  0     1  0  0  0  0  0999 V2000
   -5.1256   -3.4402    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -5.4229    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -6.2408    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -7.5431    4.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5703    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -5.3340    2.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.8369   -6.4259    4.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -6.9895    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -6.7827    1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -4.1737    2.8461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -2.5216    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -7.4524    4.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   -8.4896    4.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -7.5542    5.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242   -6.4222    4.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -7.7625    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  8  2  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
  9 32  1  0  0  0  0
 10 22  2  0  0  0  0
 10 25  1  0  0  0  0
 10 31  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 30  1  0  0  0  0
 19 25  1  0  0  0  0
 20 30  1  0  0  0  0
  1 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <External_ID>
AZ1772

> <First Sample Reg. Date>
1/24/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00152

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.833

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
3.46

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1775
  -OEChem-02281814143D

 52 55  0     1  0  0  0  0  0999 V2000
    5.3731   -3.0607   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.8110   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -3.6115   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -4.5881   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -4.8465   -3.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -5.9910   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   -6.7882   -5.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3285   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   -4.8352   -3.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3386   -5.7299   -4.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -6.7262   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -6.5279   -2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566   -3.6539   -2.7943 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567   -6.7633   -4.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -7.7656   -4.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982   -6.6570   -6.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  8  2  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  2  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 21  2  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 29  1  0  0  0  0
 19 24  1  0  0  0  0
  1 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <External_ID>
AZ1775

> <First Sample Reg. Date>
1/24/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00403

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.4687

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
3.11

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1773
  -OEChem-02281814143D

 59 62  0     1  0  0  0  0  0999 V2000
   -5.1256   -3.4402    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -5.4229    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -6.2408    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782   -7.5312    4.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418   -6.4709    4.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5703    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -5.3340    2.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369   -6.4259    4.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -6.9895    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -6.7827    1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -4.1737    2.8461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -2.5216    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590   -8.2241    5.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -7.1399    5.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -8.0774    3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103   -7.3568    5.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9135   -6.5098    3.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4788   -5.5809    5.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -7.7625    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  8  2  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
  9 33  1  0  0  0  0
 10 23  2  0  0  0  0
 10 27  1  0  0  0  0
 10 32  1  0  0  0  0
 11 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 31  1  0  0  0  0
 19 27  1  0  0  0  0
 20 27  1  0  0  0  0
 21 31  1  0  0  0  0
  1 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <External_ID>
AZ1773

> <First Sample Reg. Date>
1/24/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00273

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.8937

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
0.88

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1777
  -OEChem-02281814143D

 51 54  0     1  0  0  0  0  0999 V2000
    5.8840   -4.5041   -3.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737   -4.0343   -2.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -3.0798   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -4.4126   -3.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -3.6453   -1.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -6.6396   -2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -6.6374   -1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   -4.9037   -4.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -3.9468   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218   -1.9937   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -3.3517    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -3.4785    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -7.6038   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  8  2  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  2  0  0  0  0
  9 23  1  0  0  0  0
 10 21  2  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 29  1  0  0  0  0
 19 23  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 25 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <External_ID>
AZ1777

> <First Sample Reg. Date>
1/24/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00451

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2593

> <Mean Human Prot binding (% free)>
1

> <Mean LogD>
2.76

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1776
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
    5.3731   -3.0607   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.8110   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -3.6115   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -4.5881   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -4.8465   -3.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -5.9910   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523   -6.7805   -5.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7756   -5.6902   -4.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3285   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   -4.8352   -3.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386   -5.7299   -4.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -6.7262   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -6.5279   -2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566   -3.6539   -2.7943 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4376   -2.2197   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -7.3767   -5.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -6.3300   -5.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903   -7.4405   -4.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185   -6.4849   -5.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772   -5.8286   -3.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330   -4.7268   -5.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -7.4931   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  8  2  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
  9 32  1  0  0  0  0
 10 22  2  0  0  0  0
 10 26  1  0  0  0  0
 10 31  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 30  1  0  0  0  0
 19 26  1  0  0  0  0
 20 26  1  0  0  0  0
  1 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <External_ID>
AZ1776

> <First Sample Reg. Date>
1/24/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00731

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.4567

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1778
  -OEChem-02281814143D

 59 62  0     1  0  0  0  0  0999 V2000
   -6.3270   -4.9665    3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9229   -5.3832    1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -4.1682    3.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -8.4533    3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -8.1465    2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -5.0522    1.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -3.7989    3.3813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -7.0048    0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -6.7272    2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2834   -5.2474    3.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -6.0140    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6606   -3.7927    4.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278   -8.0116    4.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -8.0645    3.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -9.5351    3.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -8.5911    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -8.5350    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2 23  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 34  1  0  0  0  0
  5  9  2  0  0  0  0
  5 35  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 25  2  0  0  0  0
 11 27  1  0  0  0  0
 11 33  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 32  1  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 31  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 26 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <External_ID>
AZ1778

> <First Sample Reg. Date>
1/26/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0164

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.854

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1781
  -OEChem-02281814143D

 53 56  0     1  0  0  0  0  0999 V2000
   -6.3282   -4.9624    3.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344   -5.2921    3.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215   -4.2531    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -4.9605    3.3058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455   -3.8884    1.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853   -5.2414    3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -5.8490    4.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1056   -3.9487    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2 21  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 32  1  0  0  0  0
  5  9  2  0  0  0  0
  5 33  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 11 31  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  2  0  0  0  0
 13 28  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 30  1  0  0  0  0
 20 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  1  0  0  0
 18 44  1  1  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <External_ID>
AZ1781

> <First Sample Reg. Date>
1/26/07

> <SAU Gyr IC50 (µM)>
0.00227

> <SAU Gyr Ki (µM)>
<0.00153

> <Sau516 MIC (µg/ml)>
<0.0905

> <Sau516  MIC (µM)>
<0.1861

> <Mean Human Prot binding (% free)>
10.69

> <Mean LogD>
0.54

> <Determination of pKa HA1>
2.06

> <Determination of pKa HA2>
11.75

> <Determination of pKa B1>
5.21

> <Determination of pKa B2>

> <Sirius pKa>
11.82; 4.73

$$$$
AZ1779
  -OEChem-02281814143D

 59 62  0     1  0  0  0  0  0999 V2000
   -5.1247   -3.9216    1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876   -4.3291    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -5.3013    3.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -8.5802    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -8.2085    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3159   -5.0231    3.2887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -4.9612    3.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -6.9597    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -6.7834    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479   -3.3654    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581   -4.1022    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -5.8580    4.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660   -8.1470    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459   -8.2267    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -9.6681    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -8.6448    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -8.5616    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 34  1  0  0  0  0
  5 10  2  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
 10 19  1  0  0  0  0
 10 26  1  0  0  0  0
 11 25  2  0  0  0  0
 11 27  1  0  0  0  0
 11 33  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 32  1  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 31  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 26 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <External_ID>
AZ1779

> <First Sample Reg. Date>
1/26/07

> <SAU Gyr IC50 (µM)>
0.0153

> <SAU Gyr Ki (µM)>
0.0348

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.854

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1780
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
   -5.4563   -5.4623    3.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2884   -4.4484    2.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -8.1848    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -5.3673    2.8892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -6.9770    1.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -6.7618    1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928   -3.3239    1.9252 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658   -6.3023    3.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3442   -4.3183    3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -8.4446    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -8.6409    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -8.5481    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  8  2  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  2  0  0  0  0
  9 30  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 10 31  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 29  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <External_ID>
AZ1780

> <First Sample Reg. Date>
1/26/07

> <SAU Gyr IC50 (µM)>
0.0174

> <SAU Gyr Ki (µM)>
0.0296

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.9426

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1782
  -OEChem-02281814143D

 53 56  0     1  0  0  0  0  0999 V2000
   -5.1247   -3.9216    1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876   -4.3291    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -5.3013    3.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3159   -5.0231    3.2887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -4.9612    3.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479   -3.3654    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581   -4.1022    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -5.8580    4.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 32  1  0  0  0  0
  5 10  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 11 31  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  2  0  0  0  0
 13 28  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 30  1  0  0  0  0
 20 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  1  0  0  0
 18 44  1  1  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <External_ID>
AZ1782

> <First Sample Reg. Date>
1/26/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1232

> <Mean Human Prot binding (% free)>
3.367

> <Mean LogD>
1.7

> <Determination of pKa HA1>
2.58

> <Determination of pKa HA2>
11.82

> <Determination of pKa B1>
5.68

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1784
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
    6.7095   -4.3966   -3.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -4.9801   -2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482   -3.5330   -3.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -7.8403   -4.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -7.7073   -3.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -4.7459   -1.6045 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -3.2531   -3.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -6.8617   -1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -6.3241   -2.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7041   -4.6028   -3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   -5.6732   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -3.0274   -4.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -7.2910   -5.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -7.4570   -4.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -8.8924   -4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -8.2588   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -8.0899   -3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2 22  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 33  1  0  0  0  0
  5  9  2  0  0  0  0
  5 34  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  2  0  0  0  0
 11 24  2  0  0  0  0
 11 26  1  0  0  0  0
 11 32  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  2  0  0  0  0
 13 29  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  1  0  0  0
 18 45  1  1  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <External_ID>
AZ1784

> <First Sample Reg. Date>
2/2/07

> <SAU Gyr IC50 (µM)>
0.0125

> <SAU Gyr Ki (µM)>
0.0157

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.792

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
3.86

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1783
  -OEChem-02281814143D

 51 54  0     1  0  0  0  0  0999 V2000
   -5.4563   -5.4623    3.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2884   -4.4484    2.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -5.3673    2.8892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -6.9926    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -6.7792    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928   -3.3239    1.9252 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658   -6.3023    3.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3442   -4.3183    3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -7.7590    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  8  2  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  2  0  0  0  0
  9 29  1  0  0  0  0
 10 21  2  0  0  0  0
 10 23  1  0  0  0  0
 10 30  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  2  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 28  1  0  0  0  0
 19 28  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <External_ID>
AZ1783

> <First Sample Reg. Date>
1/26/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00139

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.122

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
3.63

> <Determination of pKa HA1>
2.21

> <Determination of pKa HA2>
11.86

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1785
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
    4.6947   -3.2799   -3.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -3.6126   -3.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -4.9921   -2.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -7.8403   -4.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -7.7073   -3.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661   -4.4683   -3.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -4.7491   -1.5921 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -6.8617   -1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -6.3241   -2.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0960   -2.5877   -4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -3.1874   -4.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201   -5.6826   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -7.2910   -5.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -7.4570   -4.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -8.8924   -4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -8.2588   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -8.0899   -3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 33  1  0  0  0  0
  5 10  2  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  2  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 11 24  2  0  0  0  0
 11 26  1  0  0  0  0
 11 32  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  2  0  0  0  0
 13 29  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  1  0  0  0
 18 45  1  1  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <External_ID>
AZ1785

> <First Sample Reg. Date>
2/2/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.0192

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.896

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
2.32

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1786
  -OEChem-02281814143D

 50 53  0     1  0  0  0  0  0999 V2000
    5.8638   -4.8918   -3.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -3.9269   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -7.9102   -2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146   -4.8736   -3.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -6.7142   -1.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -6.5078   -2.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -2.9504   -1.8609 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2451   -5.6399   -4.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6928   -3.7540   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -8.1688   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -8.4749   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -8.1489   -3.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  1  0  0  0  0
  4  8  2  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  2  0  0  0  0
  9 29  1  0  0  0  0
 10 21  2  0  0  0  0
 10 23  1  0  0  0  0
 10 30  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  2  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 28  1  0  0  0  0
 19 27  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <External_ID>
AZ1786

> <First Sample Reg. Date>
2/2/07

> <SAU Gyr IC50 (µM)>
0.0301

> <SAU Gyr Ki (µM)>
0.0222

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.858

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1787
  -OEChem-02281814143D

 49 52  0     1  0  0  0  0  0999 V2000
    6.7106   -4.3925   -3.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792   -4.6621   -3.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.8448   -1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -4.4200   -3.5571 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -3.5766   -1.5042 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -6.6411   -2.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -6.6360   -1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7058   -4.5969   -3.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533   -5.0932   -4.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177   -3.5984   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -7.6025   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2 20  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 31  1  0  0  0  0
  5  9  2  0  0  0  0
  5 32  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  2  0  0  0  0
 13 27  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  1  0  0  0
 18 43  1  1  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <External_ID>
AZ1787

> <First Sample Reg. Date>
2/2/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00279

> <Sau516 MIC (µg/ml)>
0.397

> <Sau516  MIC (µM)>
0.7948

> <Mean Human Prot binding (% free)>
5.667

> <Mean LogD>
0.51

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1788
  -OEChem-02281814143D

 47 50  0     1  0  0  0  0  0999 V2000
    5.8638   -4.8918   -3.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -3.9269   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146   -4.8736   -3.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -6.7297   -1.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866   -6.5249   -2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -2.9504   -1.8609 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2451   -5.6399   -4.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6928   -3.7540   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -7.4904   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 30  1  0  0  0  0
  4  8  2  0  0  0  0
  4 31  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 28  1  0  0  0  0
 10 20  2  0  0  0  0
 10 22  1  0  0  0  0
 10 29  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  2  0  0  0  0
 12 25  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 27  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  1  0  0  0
 17 41  1  1  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <External_ID>
AZ1788

> <First Sample Reg. Date>
2/2/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1249

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
2.76

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1789
  -OEChem-02281814143D

 49 52  0     1  0  0  0  0  0999 V2000
    5.3470   -3.6018   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670   -3.9035   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -4.6700   -4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077   -4.4404   -3.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073   -4.4208   -3.5605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -6.6411   -2.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -6.6360   -1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -3.1709   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933   -3.7164   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -5.1010   -4.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -7.6025   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 31  1  0  0  0  0
  5 10  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  2  0  0  0  0
 13 27  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  1  0  0  0
 18 43  1  1  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <External_ID>
AZ1789

> <First Sample Reg. Date>
2/2/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00142

> <Sau516 MIC (µg/ml)>
0.0497

> <Sau516  MIC (µM)>
0.09963

> <Mean Human Prot binding (% free)>
4.875

> <Mean LogD>
0.97

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1795
  -OEChem-02281814143D

 51 54  0     1  0  0  0  0  0999 V2000
    5.4024   -3.0968   -2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391   -4.7122   -3.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.8110   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -3.6115   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -4.5881   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -5.9910   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878   -3.2952   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -4.8154   -3.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3285   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994   -3.6861   -2.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -6.7262   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -6.5279   -2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5821   -2.2521   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -5.3463   -4.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045   -3.8516   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191   -3.5259   -3.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8625   -2.2190   -2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -7.4931   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 23  1  0  0  0  0
  2 20  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 31  1  0  0  0  0
  4  9  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 21  2  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 29  1  0  0  0  0
 19 23  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 25 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <External_ID>
AZ1795

> <First Sample Reg. Date>
2/16/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.000598

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.4986

> <Mean Human Prot binding (% free)>
4

> <Mean LogD>
2.53

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1793
  -OEChem-02281814143D

 61 64  0     1  0  0  0  0  0999 V2000
   -6.3273   -4.9663    3.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331   -5.2941    3.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215   -4.2568    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -6.3085    5.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1928   -3.1630    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231   -4.9604    3.3058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459   -3.8902    1.4616 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534   -5.9983    4.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620   -3.8929    1.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2851   -5.2468    3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -6.8678    6.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -5.3836    5.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -6.9188    4.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1716   -2.9356   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028   -3.7550   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675   -2.2301    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 36  1  0  0  0  0
  3  7  2  0  0  0  0
  3 37  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 32  1  0  0  0  0
  9 25  2  0  0  0  0
  9 33  1  0  0  0  0
 10 24  2  0  0  0  0
 10 25  1  0  0  0  0
 11 23  2  0  0  0  0
 11 27  1  0  0  0  0
 11 35  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 34  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
  1 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 26 59  1  0  0  0  0
 28 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <External_ID>
AZ1793

> <First Sample Reg. Date>
2/9/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00466

> <Sau516 MIC (µg/ml)>
0.0249

> <Sau516  MIC (µM)>
0.04349

> <Mean Human Prot binding (% free)>
3.2

> <Mean LogD>
1.68

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1792
  -OEChem-02281814143D

 69 72  0     1  0  0  0  0  0999 V2000
   -5.1255   -3.9222    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876   -4.3301    2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1057   -5.3010    3.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5204   -3.2476    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7684   -4.4015    2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -6.3674    5.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396   -6.4213    5.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -4.9609    3.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146   -5.0238    3.2910 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145   -3.9921    1.5115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952   -6.0249    5.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357   -3.3653    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5482   -3.0784   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9868   -3.8023   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0313   -2.2795    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6047   -4.0553    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8681   -3.9779    3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8136   -5.4914    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -6.9240    6.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -5.4605    5.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -6.9853    4.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1368   -6.9695    6.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9134   -7.0648    4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9402   -5.5395    5.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 38  1  0  0  0  0
  3  8  2  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  2  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 37  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  9 27  1  0  0  0  0
  9 31  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 10 32  1  0  0  0  0
 11 26  2  0  0  0  0
 11 29  1  0  0  0  0
 11 37  1  0  0  0  0
 12 30  1  0  0  0  0
 12 33  2  0  0  0  0
 13 34  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 36  1  0  0  0  0
 20 31  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 32  1  0  0  0  0
 24 36  1  0  0  0  0
  1 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  1  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 28 67  1  0  0  0  0
 30 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <External_ID>
AZ1792

> <First Sample Reg. Date>
2/9/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00574

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
0.8368

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>
4.06

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1791
  -OEChem-02281814143D

 67 70  0     1  0  0  0  0  0999 V2000
   -6.3273   -4.9663    3.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331   -5.2941    3.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215   -4.2568    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -8.5802    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -6.3085    5.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1928   -3.1630    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -8.2085    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231   -4.9604    3.3058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459   -3.8902    1.4616 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -6.9597    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534   -5.9983    4.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620   -3.8929    1.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -6.7834    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2851   -5.2468    3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660   -8.1470    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459   -8.2267    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -9.6681    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -6.8678    6.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -5.3836    5.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -6.9188    4.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1716   -2.9356   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028   -3.7550   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675   -2.2301    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -8.6448    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -8.5616    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 38  1  0  0  0  0
  3  7  2  0  0  0  0
  3 39  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 37  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  8 26  1  0  0  0  0
  8 33  1  0  0  0  0
  9 27  2  0  0  0  0
  9 34  1  0  0  0  0
 10 26  2  0  0  0  0
 10 27  1  0  0  0  0
 11 25  2  0  0  0  0
 11 29  1  0  0  0  0
 11 37  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  2  0  0  0  0
 13 32  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 36  1  0  0  0  0
 20 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 36  1  0  0  0  0
 24 35  1  0  0  0  0
  1 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  1  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 28 66  1  0  0  0  0
 30 67  1  0  0  0  0
M  END
> <External_ID>
AZ1791

> <First Sample Reg. Date>
2/9/07

> <SAU Gyr IC50 (µM)>
0.0277

> <SAU Gyr Ki (µM)>
0.0462

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.668

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
4.41

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1794
  -OEChem-02281814143D

 61 64  0     1  0  0  0  0  0999 V2000
   -5.1512   -3.4815    2.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376   -5.2794    3.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -6.2408    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -8.5398    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627   -3.8424    2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -8.1886    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   -5.3151    2.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5703    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -4.1875    2.7543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -6.9738    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -6.7653    1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997   -2.5658    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471   -6.0092    3.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -8.1830    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -8.0957    2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -9.6236    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0326   -4.3081    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8070   -4.2090    3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5717   -2.7547    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -8.5482    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -8.6323    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 26  1  0  0  0  0
  2 23  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 34  1  0  0  0  0
  4  9  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 24  2  0  0  0  0
 10 27  1  0  0  0  0
 10 33  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 32  1  0  0  0  0
 19 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 32  1  0  0  0  0
 22 31  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  1  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 25 60  1  0  0  0  0
 28 61  1  0  0  0  0
M  END
> <External_ID>
AZ1794

> <First Sample Reg. Date>
2/16/07

> <SAU Gyr IC50 (µM)>
0.01

> <SAU Gyr Ki (µM)>
0.0103

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.847

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1790
  -OEChem-02281814143D

 75 78  0     1  0  0  0  0  0999 V2000
   -0.8109   -5.6503    3.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    5.2037    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    6.5447    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -5.7028    2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -4.5002    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.4361   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -4.2820    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    6.5558   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -6.8642    4.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -7.9636    2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    2.9714   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -5.0996    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    0.8766   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.6079   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -1.1427    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446    1.0743   -0.2079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2563    0.3415    1.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5501    7.6612   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994   -7.5962    3.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -5.6056    6.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912   -8.0936    6.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -9.1891    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880  -10.4307    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.6473    3.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724   -6.7927    2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -6.8463    1.7034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -3.4818    1.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -8.0446    3.6756 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    5.2687   -1.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2699    2.4779   -0.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213   -6.8541    5.6879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -9.1798    1.6721 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    2.2878   -0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -5.1024    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -5.9211    2.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    0.9297    2.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -2.7415    0.3749 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    4.6573    2.4286 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    7.8903    1.5676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -4.7173    4.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    1.3617   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    1.3622    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.7040   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -1.0624   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -1.6524    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -1.6065    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.6701   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    0.4431    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    7.8095   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    7.4764   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    8.6163   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903   -8.2033    3.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -6.9341    4.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682   -8.2565    3.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -5.7887    7.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -5.1163    6.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -4.9351    5.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -7.8950    7.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -8.5971    5.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -8.7584    6.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198  -10.2125   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -8.5894   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -8.7731    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013  -11.2606    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471  -10.6013    3.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463  -10.4076    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    1.1094    4.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.0361    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -0.4351    3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838   -6.1878    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610   -7.4556    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    4.9780   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    3.0976    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 40  1  0  0  0  0
  3  8  2  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  2  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7 13  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  1  0  0  0  0
  8 30  1  0  0  0  0
  9 29  1  0  0  0  0
  9 33  1  0  0  0  0
 10 27  1  0  0  0  0
 10 29  2  0  0  0  0
 10 34  1  0  0  0  0
 11 28  2  0  0  0  0
 11 31  1  0  0  0  0
 11 39  1  0  0  0  0
 12 32  1  0  0  0  0
 12 35  2  0  0  0  0
 13 36  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 38  1  0  0  0  0
 20 26  1  0  0  0  0
 21 33  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 34  1  0  0  0  0
 25 38  1  0  0  0  0
 26 37  1  0  0  0  0
  1 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  1  0  0  0
 18 50  1  1  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 30 74  1  0  0  0  0
 32 75  1  0  0  0  0
M  END
> <External_ID>
AZ1790

> <First Sample Reg. Date>
2/9/07

> <SAU Gyr IC50 (µM)>
0.108

> <SAU Gyr Ki (µM)>
0.0245

> <Sau516 MIC (µg/ml)>
4

> <Sau516  MIC (µM)>
6.394

> <Mean Human Prot binding (% free)>
14.2

> <Mean LogD>
2.09

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1796
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
   -5.1512   -3.4815    2.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376   -5.2794    3.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -6.2408    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627   -3.8424    2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   -5.3151    2.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5703    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -4.1875    2.7543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -6.9895    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -6.7827    1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997   -2.5658    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471   -6.0092    3.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0326   -4.3081    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8070   -4.2090    3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5717   -2.7547    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -7.7625    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 24  1  0  0  0  0
  2 21  2  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 32  1  0  0  0  0
  4  9  2  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 22  2  0  0  0  0
 10 25  1  0  0  0  0
 10 31  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 30  1  0  0  0  0
 19 24  1  0  0  0  0
 20 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 53  1  0  0  0  0
 26 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <External_ID>
AZ1796

> <First Sample Reg. Date>
2/16/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2532

> <Mean Human Prot binding (% free)>
1.9

> <Mean LogD>
2.54

> <Determination of pKa HA1>
2.44

> <Determination of pKa HA2>
12.1

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1798
  -OEChem-02281814143D

 57 60  0     1  0  0  0  0  0999 V2000
    5.4024   -3.0968   -2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391   -4.7122   -3.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.8110   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -3.6115   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -4.5881   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -5.9910   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -8.2627   -2.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878   -3.2952   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -7.9133   -2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -4.8154   -3.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3285   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994   -3.6861   -2.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -6.7107   -1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -6.5108   -2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5821   -2.2521   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -5.3463   -4.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -8.0294   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -7.7093   -3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -9.3277   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045   -3.8516   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191   -3.5259   -3.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8625   -2.2190   -2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -8.1490   -3.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -8.4665   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 25  1  0  0  0  0
  2 22  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 33  1  0  0  0  0
  4  9  2  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 10 32  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 30  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 24 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <External_ID>
AZ1798

> <First Sample Reg. Date>
2/19/07

> <SAU Gyr IC50 (µM)>
0.0339

> <SAU Gyr Ki (µM)>
0.0226

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.778

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1797
  -OEChem-02281814143D

 65 68  0     1  0  0  0  0  0999 V2000
    5.3478   -3.6073   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    4.3524    3.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    5.2199    3.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -3.8861   -2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -3.6124   -1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690    4.2290    1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -4.5876   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    5.6002    2.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691   -3.9097   -2.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -4.6686   -3.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    3.4363    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -5.9912   -1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -0.2059    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706   -1.1754   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    0.0657   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    1.1716    0.0898 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6468    1.0486    0.3174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7963    6.4843    3.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -3.0633   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0396   -3.9432   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -5.5011   -6.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755   -5.5145   -5.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129   -4.4188   -3.5537 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -2.3297   -1.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127   -4.4433   -3.3354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953    4.9916    1.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4525    2.0703    1.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -3.6369   -1.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -5.2255   -5.2877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    4.0138   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -6.6404   -2.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -6.6338   -1.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    0.5930    1.5852 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -3.8816   -1.0691 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    3.6074    3.9627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    5.6992    5.5091 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -3.1785   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -0.1266   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.6098    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -2.1702   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -0.8649   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    0.4768   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -0.0852   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389    1.6102   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334    2.0274    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    7.5293    2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992    6.1849    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435    6.4642    4.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6012   -2.9226    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288   -3.7249    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1076   -2.0938   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8114   -3.6675   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2115   -3.3887   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -5.0128   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   -5.9274   -7.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -4.5793   -6.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -6.2121   -5.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   -5.9387   -6.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5085   -6.2319   -5.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5692   -4.5990   -5.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    5.0894    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    1.6744    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -7.5999   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 37  1  0  0  0  0
  3  8  2  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  2  0  0  0  0
  5  7  2  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  7 36  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  0  0  0  0
  9 26  1  0  0  0  0
  9 30  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 10 31  1  0  0  0  0
 11 25  2  0  0  0  0
 11 28  1  0  0  0  0
 11 36  1  0  0  0  0
 12 29  1  0  0  0  0
 12 32  2  0  0  0  0
 13 33  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 35  1  0  0  0  0
 20 30  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 31  1  0  0  0  0
  1 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  1  0  0  0
 18 47  1  1  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 27 63  1  0  0  0  0
 29 64  1  0  0  0  0
 34 65  1  0  0  0  0
M  END
> <External_ID>
AZ1797

> <First Sample Reg. Date>
2/19/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00329

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.708

> <Mean Human Prot binding (% free)>
<0.2

> <Mean LogD>
3.61

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1801
  -OEChem-02281814143D

 53 56  0     1  0  0  0  0  0999 V2000
   -6.3076   -4.9650    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.3026    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -3.9325    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -4.2740    2.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -4.9607    3.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -5.2388    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -5.8588    4.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 32  1  0  0  0  0
  5 10  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 11 31  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  2  0  0  0  0
 13 28  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 30  1  0  0  0  0
 20 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  1  0  0  0
 18 44  1  1  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <External_ID>
AZ1801

> <First Sample Reg. Date>
3/5/07

> <SAU Gyr IC50 (µM)>
0.00101

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
0.0312

> <Sau516  MIC (µM)>
<0.0382

> <Mean Human Prot binding (% free)>
6.233

> <Mean LogD>
1.24

> <Determination of pKa HA1>
2.66

> <Determination of pKa HA2>
11.95

> <Determination of pKa B1>
5.42

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1799
  -OEChem-02281814143D

 59 62  0     1  0  0  0  0  0999 V2000
   -6.3076   -4.9650    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.3026    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -3.9325    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
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    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -6.9597    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -5.2388    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -5.8588    4.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -3.3769    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660   -8.1470    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459   -8.2267    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -9.6681    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7213   -8.5616    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 34  1  0  0  0  0
  5 10  2  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
 10 19  1  0  0  0  0
 10 26  1  0  0  0  0
 11 25  2  0  0  0  0
 11 27  1  0  0  0  0
 11 33  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 32  1  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 31  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 26 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <External_ID>
AZ1799

> <First Sample Reg. Date>
3/5/07

> <SAU Gyr IC50 (µM)>
0.0288

> <SAU Gyr Ki (µM)>
0.0145

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.708

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1802
  -OEChem-02281814143D

 57 61  0     1  0  0  0  0  0999 V2000
   -7.3551   -6.4953    4.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1761   -5.4632    3.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977   -6.5149    4.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650   -4.4255    3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556   -5.4786    3.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007   -4.4517    2.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1343   -5.3661    2.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3895   -3.3291    1.9247 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7706   -7.2943    5.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2294   -5.4619    4.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4547   -7.7590    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 35  1  0  0  0  0
  8 12  2  0  0  0  0
  8 36  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 12 22  1  0  0  0  0
 12 26  1  0  0  0  0
 13 24  2  0  0  0  0
 13 33  1  0  0  0  0
 14 25  2  0  0  0  0
 14 27  1  0  0  0  0
 14 34  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  2  0  0  0  0
 16 30  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 32  1  0  0  0  0
 23 32  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  1  0  0  0
 21 48  1  1  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 26 55  1  0  0  0  0
 28 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <External_ID>
AZ1802

> <First Sample Reg. Date>
3/5/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1112

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
2.18

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1800
  -OEChem-02281814143D

 63 67  0     1  0  0  0  0  0999 V2000
   -7.3551   -6.4953    4.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1761   -5.4632    3.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977   -6.5149    4.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650   -4.4255    3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556   -5.4786    3.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007   -4.4517    2.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -8.5316    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -8.1848    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -5.3661    2.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -6.9770    1.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -6.7618    1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3895   -3.3291    1.9247 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7706   -7.2943    5.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2294   -5.4619    4.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653   -7.3256    4.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3119   -3.6227    2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -8.1720    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -8.0875    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -9.6152    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -8.5471    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -8.6286    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 37  1  0  0  0  0
  8 12  2  0  0  0  0
  8 38  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 22  1  0  0  0  0
 12 28  1  0  0  0  0
 13 26  2  0  0  0  0
 13 35  1  0  0  0  0
 14 27  2  0  0  0  0
 14 29  1  0  0  0  0
 14 36  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  2  0  0  0  0
 16 32  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 34  1  0  0  0  0
 23 25  1  0  0  0  0
 24 34  1  0  0  0  0
 25 33  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  1  0  0  0
 21 50  1  1  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 28 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <External_ID>
AZ1800

> <First Sample Reg. Date>
3/5/07

> <SAU Gyr IC50 (µM)>
0.104

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
53.82

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1803
  -OEChem-02281814143D

 67 69  0     1  0  0  0  0  0999 V2000
   -0.0726    2.4520    4.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    3.6069    5.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    4.1270   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    1.6580    4.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    3.8930    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    3.4836    4.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.9831   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    5.4083   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    0.3415    3.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    4.7762    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.0365   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -1.1492    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.9366    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.4067   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.4709   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.8940    1.3368 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9558    4.3753    5.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7980    4.6317    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    7.0569    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    5.7604   -2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971    5.2177    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    6.3767   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    6.6309    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1300    3.0330   -0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    2.2952    4.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.7064   -1.0649 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2049    5.4255    0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    0.3180    2.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    6.4717   -0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.6325    3.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    5.7895    1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105    4.4064    0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    6.0150   -1.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    2.2398   -0.0871 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.1209    4.2987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    4.9051    5.7210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.9123    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -0.2361   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -2.0236   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -1.4378    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -0.3180    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -1.9702    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.2734   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.4224   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.3034   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -0.2963   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -1.6983    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    4.1405    6.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    4.2926    4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    5.4375    5.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8170    4.6093   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9349    3.6128    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6504    5.2199    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    6.2915    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    7.2275    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    7.9899    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    5.4863   -3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    4.9499   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569    6.6649   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847    5.2372    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616    6.2353    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    7.2827   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    5.5688    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    7.4114   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    1.9431    4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    4.5433    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    1.1489    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2 36  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 34  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 30  2  0  0  0  0
 10 31  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 26  1  0  0  0  0
 16 28  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 27  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  1  0  0  0
 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
M  END
> <External_ID>
AZ1803

> <First Sample Reg. Date>
3/14/07

> <SAU Gyr IC50 (µM)>
1.96

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>114.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1806
  -OEChem-02281814143D

 56 59  0     1  0  0  0  0  0999 V2000
    0.2951    7.4722   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    2.4520    4.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    3.6069    5.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    4.1270   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    1.6580    4.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    3.8930    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    3.4836    4.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908    5.4545   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.9831   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    0.3415    3.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    4.7721    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.0365   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -1.1492    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.9366    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.4067   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.4709   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.8940    1.3368 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9558    4.3753    5.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    4.8834    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    6.7525    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    6.5294   -0.7377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    7.0482    0.5072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    3.0330   -0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    2.2952    4.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    5.7548    0.6342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.7064   -1.0649 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2281    0.3180    2.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.6325    3.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715    4.6570    0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    5.8017    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    2.2398   -0.0871 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.1209    4.2987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    4.9051    5.7210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    8.5005   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.9123    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -0.2361   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -2.0236   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -1.4378    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -0.3180    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -1.9702    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.2734   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.4224   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.3034   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -0.2963   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -1.6983    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    4.1405    6.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    4.2926    4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    5.4375    5.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    4.4427    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    5.4617    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    4.1030    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    7.5027    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    6.2379    2.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    7.2421    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    1.9431    4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    1.1489    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 32  1  0  0  0  0
  3  7  2  0  0  0  0
  3 33  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
  9 31  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 25  1  0  0  0  0
 20 30  1  0  0  0  0
 22 25  1  0  0  0  0
  1 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 24 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <External_ID>
AZ1806

> <First Sample Reg. Date>
3/21/07

> <SAU Gyr IC50 (µM)>
14.3

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>124.9

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
2.92

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1809
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
    6.6976   -4.4027   -3.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245   -4.9950   -2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137   -3.2920   -3.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -7.8403   -4.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -7.7073   -3.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507   -3.5406   -3.9476 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -4.7466   -1.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -6.8617   -1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -6.3241   -2.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6914   -4.6037   -3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8258   -5.6870   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226   -2.5972   -4.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -7.2910   -5.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -7.4570   -4.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -8.8924   -4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -8.2588   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -8.0899   -3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 33  1  0  0  0  0
  5 10  2  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  2  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 11 24  2  0  0  0  0
 11 26  1  0  0  0  0
 11 32  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  2  0  0  0  0
 13 29  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  1  0  0  0
 18 45  1  1  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <External_ID>
AZ1809

> <First Sample Reg. Date>
4/2/07

> <SAU Gyr IC50 (µM)>
0.0628

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
30.34

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1805
  -OEChem-02281814143D

 52 54  0     1  0  0  0  0  0999 V2000
    0.6526    2.0449    5.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    3.4461    5.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    4.1270   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    1.7554    4.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    3.8930    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    3.9702    4.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.9831   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    5.4083   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    0.4383    3.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    4.7762    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.0365   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -1.1492    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.9366    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.4067   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.4709   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.8940    1.3368 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.5363    5.3581    4.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    5.5070   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795    4.9209    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    3.0330   -0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    2.9333    3.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.7064   -1.0649 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2281    0.3180    2.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078    6.4582    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -0.4420    4.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    6.0038    0.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315    4.1384    1.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    2.2398   -0.0871 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.9356    6.2402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    4.3156    6.7079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.9123    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -0.2361   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -2.0236   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -1.4378    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -0.3180    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -1.9702    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.2734   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.4224   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.3034   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -0.2963   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -1.6983    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    5.8533    3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    5.4045    3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    5.9671    4.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    5.7473   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    4.5881   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    6.3027   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078    4.2821    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6789    5.3759    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    5.7071    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    3.0234    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.1090    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2 30  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  2  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 26  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 27  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <External_ID>
AZ1805

> <First Sample Reg. Date>
3/19/07

> <SAU Gyr IC50 (µM)>
4.62

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>135.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1807
  -OEChem-02281814143D

 49 51  0     1  0  0  0  0  0999 V2000
    0.6526    2.0449    5.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    3.4461    5.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    4.1270   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    1.7554    4.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    3.8930    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    3.9702    4.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.9831   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    5.4083   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    0.4383    3.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    4.7762    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.0365   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -1.1492    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.9366    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.4067   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.4709   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.8940    1.3368 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.5363    5.3581    4.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    5.5070   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    3.0330   -0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    2.9333    3.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.7064   -1.0649 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2281    0.3180    2.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078    6.4582    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -0.4420    4.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    6.0026    0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    4.1601    1.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    2.2398   -0.0871 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.9356    6.2402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    4.3156    6.7079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.9123    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -0.2361   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -2.0236   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -1.4378    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -0.3180    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -1.9702    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.2734   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.4224   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.3034   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -0.2963   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -1.6983    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    5.8533    3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    5.4045    3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    5.9671    4.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    5.7473   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    4.5881   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    6.3027   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    3.0234    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.1090    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254    4.7594    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  2  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <External_ID>
AZ1807

> <First Sample Reg. Date>
3/21/07

> <SAU Gyr IC50 (µM)>
1.36

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>139.3

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.46

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1813
  -OEChem-02281814143D

 44 46  0     1  0  0  0  0  0999 V2000
   -2.1372    3.8932    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    2.8424    3.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    3.8062    4.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287    4.1268   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    1.6580    4.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    3.1813    5.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.9831   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    5.4121   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    0.3415    3.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.0365   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -1.1492    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.9366    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.4067   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.4709   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.8940    1.3368 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1708    3.6874    6.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    3.0326   -0.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.8758    5.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.7064   -1.0649 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2281    0.3180    2.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    6.4669    0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.6325    3.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    5.3977   -0.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    2.2403   -0.0859 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    3.1150    2.0759 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    5.4348    4.5356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    4.5878    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.9123    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -0.2361   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -2.0236   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -1.4378    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -0.3180    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -1.9702    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.2734   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.4224   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.3034   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -0.2963   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -1.6983    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    4.0837    6.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    2.9006    7.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    4.4953    7.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    1.1797    5.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    1.1489    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    6.2713   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
  1 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <External_ID>
AZ1813

> <First Sample Reg. Date>
4/5/07

> <SAU Gyr IC50 (µM)>
1.84

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>153.4

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1810
  -OEChem-02281814143D

 59 63  0     1  0  0  0  0  0999 V2000
    7.8762   -5.7335   -4.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -4.7527   -3.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -5.8213   -4.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272   -3.8354   -3.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643   -4.9069   -3.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421   -3.9295   -2.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -8.2555   -2.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -7.9102   -2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -4.8727   -3.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -6.7142   -1.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -6.5078   -2.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -2.9557   -1.8613 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3619   -6.4388   -5.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000   -4.6972   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   -6.5908   -4.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214   -3.0718   -2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -8.0194   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -7.7019   -3.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358   -9.3204   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -8.1488   -3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -8.4636   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 36  1  0  0  0  0
  8 12  2  0  0  0  0
  8 37  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 12 22  1  0  0  0  0
 12 27  1  0  0  0  0
 13 25  2  0  0  0  0
 13 34  1  0  0  0  0
 14 26  2  0  0  0  0
 14 28  1  0  0  0  0
 14 35  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  2  0  0  0  0
 16 31  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 33  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  1  0  0  0
 21 49  1  1  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 27 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <External_ID>
AZ1810

> <First Sample Reg. Date>
4/2/07

> <SAU Gyr IC50 (µM)>
0.138

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
16

> <Sau516  MIC (µM)>
27.47

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1812
  -OEChem-02281814143D

 49 52  0     1  0  0  0  0  0999 V2000
    6.6906   -4.3948   -3.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -4.6702   -4.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -3.6101   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037   -3.8599   -2.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -4.4200   -3.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -6.6411   -2.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -6.6360   -1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6911   -4.5947   -3.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -5.1010   -5.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013   -3.1798   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -7.6025   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 31  1  0  0  0  0
  5 10  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  2  0  0  0  0
 13 27  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  1  0  0  0
 18 43  1  1  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <External_ID>
AZ1812

> <First Sample Reg. Date>
4/2/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.000719

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1262

> <Mean Human Prot binding (% free)>
1.5

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1808
  -OEChem-02281814143D

 57 60  0     1  0  0  0  0  0999 V2000
    0.2372    7.5206   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    7.0598    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    2.4520    4.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    3.6069    5.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    4.1270   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    1.6580    4.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    3.8930    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    3.4836    4.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908    5.4545   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.9831   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    0.3415    3.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    4.7721    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.0365   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -1.1492    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.9366    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.4067   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.4709   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.8940    1.3368 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9558    4.3753    5.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    4.8157    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    6.7525    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    6.5165   -0.7493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    3.0330   -0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    2.2952    4.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135    5.7349    0.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.7064   -1.0649 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2281    0.3180    2.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.6325    3.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715    4.6570    0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    5.8017    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    2.2398   -0.0871 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.1209    4.2987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    4.9051    5.7210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    8.5243   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    7.5428    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.9123    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -0.2361   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -2.0236   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -1.4378    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -0.3180    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -1.9702    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.2734   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.4224   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.3034   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -0.2963   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -1.6983    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    4.1405    6.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    4.2926    4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    5.4375    5.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    4.8376    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    3.8094    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    5.1245    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    7.5027    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    6.2379    2.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    7.2421    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    1.9431    4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    1.1489    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 32  1  0  0  0  0
  4  8  2  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 10 31  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 20 25  1  0  0  0  0
 21 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 24 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <External_ID>
AZ1808

> <First Sample Reg. Date>
3/22/07

> <SAU Gyr IC50 (µM)>
8.67

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
>64

> <Sau516  MIC (µM)>
>125.1

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1804
  -OEChem-02281814143D

 61 63  0     1  0  0  0  0  0999 V2000
   -0.0726    2.4520    4.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    3.6069    5.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    4.1270   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    1.6580    4.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    3.8930    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    3.4836    4.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.9831   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    5.4083   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    0.3415    3.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    4.7762    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.0365   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -1.1492    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.9366    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.4067   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.4709   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.8940    1.3368 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9558    4.3753    5.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    7.0569    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    5.7604   -2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    6.3767   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    6.6309    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1300    3.0330   -0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    2.2952    4.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    0.7064   -1.0649 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2049    5.4255    0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    0.3180    2.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    6.4717   -0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.6325    3.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    5.7914    1.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122    4.4251    0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    6.0150   -1.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    2.2398   -0.0871 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.1209    4.2987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    4.9051    5.7210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.9123    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -0.2361   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -2.0236   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -1.4378    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -0.3180    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -1.9702    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.2734   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.4224   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.3034   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -0.2963   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -1.6983    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    4.1405    6.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    4.2926    4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    5.4375    5.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    6.2915    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    7.2275    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    7.9899    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    5.4863   -3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    4.9499   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569    6.6649   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    7.2827   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    5.5688    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    7.4114   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    1.9431    4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    4.5433    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    1.1489    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027    5.0274    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 33  1  0  0  0  0
  2  6  2  0  0  0  0
  2 34  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 32  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 25  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  1  0  0  0
 23 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <External_ID>
AZ1804

> <First Sample Reg. Date>
3/16/07

> <SAU Gyr IC50 (µM)>
0.336

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
32

> <Sau516  MIC (µM)>
60.1

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
1.52

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1811
  -OEChem-02281814143D

 53 57  0     1  0  0  0  0  0999 V2000
    7.8762   -5.7335   -4.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -4.7527   -3.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -5.8213   -4.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272   -3.8354   -3.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643   -4.9069   -3.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421   -3.9295   -2.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.6117   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -4.5882   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.8920   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -5.9918   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -4.8727   -3.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3287   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -6.7297   -1.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866   -6.5249   -2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -2.9557   -1.8613 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.8830   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3619   -6.4388   -5.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000   -4.6972   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   -6.5908   -4.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214   -3.0718   -2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -7.4904   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 34  1  0  0  0  0
  8 12  2  0  0  0  0
  8 35  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  1  0  0  0  0
 13 23  2  0  0  0  0
 13 32  1  0  0  0  0
 14 24  2  0  0  0  0
 14 26  1  0  0  0  0
 14 33  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  2  0  0  0  0
 16 29  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 31  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  1  0  0  0
 21 47  1  1  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 25 51  1  0  0  0  0
 27 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <External_ID>
AZ1811

> <First Sample Reg. Date>
4/2/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.00127

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1136

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1815
  -OEChem-02281814143D

 57 60  0     1  0  0  0  0  0999 V2000
   -6.3293   -4.9633    3.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333   -4.1659    3.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9241   -5.3806    1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7575   -6.1760    1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853   -5.2408    3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635   -3.7903    4.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0409   -7.2025   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530   -7.1307    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121   -5.6855   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  8  2  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  9 24  1  0  0  0  0
  9 31  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  2  0  0  0  0
 11 26  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 28  2  0  0  0  0
 13 29  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 32  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  1  0  0  0
 18 45  1  1  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 25 55  1  0  0  0  0
 27 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <External_ID>
AZ1815

> <First Sample Reg. Date>
4/6/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>
<0.063

> <Sau516  MIC (µM)>
<0.1164

> <Mean Human Prot binding (% free)>
3.6

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1814
  -OEChem-02281814143D

 60 63  0     1  0  0  0  0  0999 V2000
   -6.3293   -4.9633    3.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333   -4.1659    3.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9241   -5.3806    1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883   -6.5761   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -8.1465    2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  8  2  0  0  0  0
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 10 23  1  0  0  0  0
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 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 26 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <External_ID>
AZ1814

> <First Sample Reg. Date>
4/5/07

> <SAU Gyr IC50 (µM)>
0.0214

> <SAU Gyr Ki (µM)>
0.00773

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.8

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1816
  -OEChem-02281814143D

 56 59  0     1  0  0  0  0  0999 V2000
   -5.5036   -5.3057    3.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -8.5316    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -8.1848    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772   -4.2462    2.6780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801   -3.5711    1.9988 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -6.9770    1.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -5.3986    2.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -6.7618    1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9381   -6.0876    3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -8.1720    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -8.0875    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -9.6152    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -8.5471    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -8.6286    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 33  1  0  0  0  0
  3  7  2  0  0  0  0
  3 34  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  8 29  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
  9 32  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
  1 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 24 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <External_ID>
AZ1816

> <First Sample Reg. Date>
4/6/07

> <SAU Gyr IC50 (µM)>
0.0143

> <SAU Gyr Ki (µM)>
0.00771

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.889

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1820
  -OEChem-02281814143D

 53 56  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885   -4.3055    2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3962   -3.9068    2.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744   -3.5694    1.9962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -5.4150    3.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -6.9926    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662   -5.3984    2.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -6.7792    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0027   -4.3318    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8572   -4.2348    3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5279   -2.8081    2.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -7.7590    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  2  0  0  0  0
  7 28  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 20  2  0  0  0  0
  9 24  1  0  0  0  0
  9 31  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 30  1  0  0  0  0
 19 30  1  0  0  0  0
 22 28  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <External_ID>
AZ1820

> <First Sample Reg. Date>
5/7/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.2522

> <Mean Human Prot binding (% free)>
1.5

> <Mean LogD>
0.07

> <Determination of pKa HA1>
2.43

> <Determination of pKa HA2>
11.75

> <Determination of pKa B1>
3.91

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1819
  -OEChem-02281814143D

 53 56  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461   -5.3343    2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7027   -6.4463    2.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -3.5226    3.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074   -4.2166    3.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -5.4494    1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4442   -6.2962    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2076   -7.4180    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2648   -6.5743    3.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 32  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  2  0  0  0  0
  7 28  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  8 28  1  0  0  0  0
  9 20  2  0  0  0  0
  9 24  1  0  0  0  0
  9 31  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 30  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <External_ID>
AZ1819

> <First Sample Reg. Date>
5/7/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.94

> <Mean Human Prot binding (% free)>
3.1

> <Mean LogD>
-0.39

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1817
  -OEChem-02281814143D

 59 62  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461   -5.3343    2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7027   -6.4463    2.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -8.6589   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -8.2469    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -3.5226    3.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074   -4.2166    3.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -6.9317    2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -5.4494    1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -6.8181    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4442   -6.2962    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2076   -7.4180    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2648   -6.5743    3.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -8.3068   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -8.2512   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -9.7487   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -8.6020    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -8.6543    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 23  2  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  2  0  0  0  0
  8 30  1  0  0  0  0
  9 22  2  0  0  0  0
  9 26  1  0  0  0  0
  9 33  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 31  1  0  0  0  0
 23 24  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 25 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
> <External_ID>
AZ1817

> <First Sample Reg. Date>
4/30/07

> <SAU Gyr IC50 (µM)>
0.0146

> <SAU Gyr Ki (µM)>
0.00591

> <Sau516 MIC (µg/ml)>
1

> <Sau516  MIC (µM)>
1.84

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1818
  -OEChem-02281814143D

 59 62  0     1  0  0  0  0  0999 V2000
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885   -4.3055    2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3962   -3.9068    2.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -8.5316    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -8.1848    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744   -3.5694    1.9962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -5.4150    3.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -6.9770    1.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662   -5.3984    2.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -6.7618    1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0027   -4.3318    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8572   -4.2348    3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5279   -2.8081    2.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -8.1720    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -8.0875    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -9.6152    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -8.5471    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 23  2  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 22  2  0  0  0  0
  9 26  1  0  0  0  0
  9 33  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 31  1  0  0  0  0
 24 30  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 25 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
> <External_ID>
AZ1818

> <First Sample Reg. Date>
4/30/07

> <SAU Gyr IC50 (µM)>
0.0303

> <SAU Gyr Ki (µM)>
0.0171

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.68

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1822
  -OEChem-02281814143D

 57 60  0     1  0  0  0  0  0999 V2000
   -5.1583   -3.4966    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4598   -6.7653    1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325   -2.5838    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 33  1  0  0  0  0
  3  8  2  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
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  7 11  1  0  0  0  0
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  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  2  0  0  0  0
  9 26  1  0  0  0  0
  9 32  1  0  0  0  0
 10 27  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 31  1  0  0  0  0
 18 25  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
  1 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 24 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <External_ID>
AZ1822

> <First Sample Reg. Date>
6/1/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00478

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1824
  -OEChem-02281814143D

 50 53  0     1  0  0  0  0  0999 V2000
    5.4110   -3.1101   -2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.8110   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -3.6115   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -4.5881   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -5.9910   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -3.4023   -2.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 18 23  1  0  0  0  0
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 21 23  1  0  0  0  0
  1 33  1  0  0  0  0
 12 34  1  0  0  0  0
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 22 48  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <External_ID>
AZ1824

> <First Sample Reg. Date>
6/1/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
0.49

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1821
  -OEChem-02281814143D

 62 65  0     1  0  0  0  0  0999 V2000
   -5.9173   -5.4090    1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257   -4.9955    3.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612   -3.8551    3.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6515   -5.4090    3.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064   -2.9875    4.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -8.1465    2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234   -5.0534    1.3710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549   -4.2111    3.9135 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -7.0048    0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -6.7272    2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311   -6.0404    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5638   -6.3514    4.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0661   -4.6469    4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3845   -5.5496    2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160   -1.9291    4.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841   -3.1849    5.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399   -3.1714    4.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -8.3775    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -8.5478    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -8.5921    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 35  1  0  0  0  0
  3 10  2  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 25  1  0  0  0  0
  5  9  2  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  7 34  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  2  0  0  0  0
  9 20  1  0  0  0  0
  9 26  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  1  0  0  0  0
 11 25  2  0  0  0  0
 11 28  1  0  0  0  0
 11 34  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  2  0  0  0  0
 13 31  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 33  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
  1 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  6  0  0  0
 18 45  1  6  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 27 61  1  0  0  0  0
 29 62  1  0  0  0  0
M  END
> <External_ID>
AZ1821

> <First Sample Reg. Date>
5/18/07

> <SAU Gyr IC50 (µM)>
0.0215

> <SAU Gyr Ki (µM)>
0.0189

> <Sau516 MIC (µg/ml)>
2

> <Sau516  MIC (µM)>
3.614

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1823
  -OEChem-02281814143D

 53 56  0     1  0  0  0  0  0999 V2000
    5.4110   -3.1101   -2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.8110   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -3.6115   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -4.5881   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -5.9910   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -3.4023   -2.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -7.9133   -2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3285   -1.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -4.8044   -3.2152 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -4.7438   -3.4819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695   -3.7273   -2.7655 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -6.7107   -1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -6.5108   -2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -3.8831   -1.0615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6169   -2.2667   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2923   -3.9760   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1521   -3.6607   -3.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027   -2.3294   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -8.1748   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -8.4778   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -8.1491   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  8  2  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 20  2  0  0  0  0
  9 25  1  0  0  0  0
  9 31  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 30  1  0  0  0  0
 18 24  1  0  0  0  0
 19 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
  1 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 23 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <External_ID>
AZ1823

> <First Sample Reg. Date>
6/1/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00525

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
1.56

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
2.09

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1825
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
   -5.1583   -3.4966    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -6.2408    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367   -3.9595    3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5703    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -5.3047    2.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573   -5.3163    3.3123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -6.9895    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -6.7827    1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325   -2.5838    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0094   -4.4445    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7293   -4.3539    3.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6013   -2.8785    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -7.7625    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 32  1  0  0  0  0
  3  8  2  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 20  2  0  0  0  0
  9 25  1  0  0  0  0
  9 31  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 30  1  0  0  0  0
 18 24  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
  1 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 23 52  1  0  0  0  0
 26 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1825

> <First Sample Reg. Date>
6/1/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
<0.000681

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
0.62

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1827
  -OEChem-02281814143D

 57 60  0     1  0  0  0  0  0999 V2000
    5.9786   -3.5790   -3.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -3.2757   -3.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606   -4.4695   -3.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -5.0249   -2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600   -6.4463   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -7.7073   -3.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -6.8617   -1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666   -5.9049   -1.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -6.3241   -2.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3695   -3.1219   -4.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771   -2.5817   -4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654   -4.7156   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581   -7.1284    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468   -6.9794   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -5.6301    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -7.8129   -4.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -8.1028   -3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -8.2583   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 34  1  0  0  0  0
  5 10  2  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  2  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 20  1  0  0  0  0
 10 25  1  0  0  0  0
 11 23  1  0  0  0  0
 11 30  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 12 33  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  2  0  0  0  0
 14 29  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 32  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  1  0  0  0
 19 46  1  1  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <External_ID>
AZ1827

> <First Sample Reg. Date>
6/5/07

> <SAU Gyr IC50 (µM)>
0.0271

> <SAU Gyr Ki (µM)>
0.0216

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
4.423

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
3.75

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1826
  -OEChem-02281814143D

 61 64  0     1  0  0  0  0  0999 V2000
   -6.3300   -4.2995    2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -3.9185    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3208   -5.0096    3.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   -5.3118    3.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -6.2956    5.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -8.2085    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -4.9586    3.3123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -6.9597    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -6.0113    5.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -6.7834    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2720   -4.0431    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273   -3.3636    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2502   -5.3148    3.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -6.8536    6.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -5.3599    5.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -6.8983    4.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -8.4862    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -8.5746    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -8.6467    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 35  1  0  0  0  0
  5 10  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
 10 20  1  0  0  0  0
 10 26  1  0  0  0  0
 11 24  1  0  0  0  0
 11 31  1  0  0  0  0
 12 25  2  0  0  0  0
 12 27  1  0  0  0  0
 12 34  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  2  0  0  0  0
 14 30  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 33  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  1  0  0  0
 19 47  1  1  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 26 60  1  0  0  0  0
 28 61  1  0  0  0  0
M  END
> <External_ID>
AZ1826

> <First Sample Reg. Date>
6/5/07

> <SAU Gyr IC50 (µM)>
0.0137

> <SAU Gyr Ki (µM)>
0.0149

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
3.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1829
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
    6.6051   -3.8788   -2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -3.5994   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120   -4.4273   -3.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -4.6758   -4.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -5.4520   -5.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -4.4176   -3.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -6.6411   -2.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -6.6360   -1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -5.2166   -5.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4984   -3.6692   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -3.1707   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   -4.6518   -3.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -5.8817   -6.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -4.5104   -6.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931   -6.1532   -5.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -7.6025   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 33  1  0  0  0  0
  5 10  2  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 20  1  0  0  0  0
 10 24  1  0  0  0  0
 11 22  1  0  0  0  0
 11 30  1  0  0  0  0
 12 23  2  0  0  0  0
 12 25  1  0  0  0  0
 12 32  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 31  1  0  0  0  0
 21 30  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  1  0  0  0
 19 45  1  1  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1829

> <First Sample Reg. Date>
6/11/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00221

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.098

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1832
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
    4.7135   -3.2919   -3.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258   -4.9920   -2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989   -4.3998   -3.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0727   -4.6960   -3.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -7.8403   -4.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -7.7073   -3.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -4.7451   -1.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513   -3.5390   -3.9466 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -6.8617   -1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -6.3241   -2.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -2.5975   -4.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8207   -5.6845   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597   -5.5562   -4.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5009   -3.8372   -4.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7555   -4.9229   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -7.2910   -5.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -7.4570   -4.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -8.8924   -4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -8.2588   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -8.0899   -3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  2  0  0  0  0
  2  9  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 34  1  0  0  0  0
  4 10  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  8  2  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
 10 20  1  0  0  0  0
 10 26  1  0  0  0  0
 11 25  2  0  0  0  0
 11 27  1  0  0  0  0
 11 33  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 32  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  1  0  0  0
 18 45  1  1  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 26 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <External_ID>
AZ1832

> <First Sample Reg. Date>
7/2/07

> <SAU Gyr IC50 (µM)>
0.018

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1828
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
   -6.3300   -4.2995    2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -3.9185    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3208   -5.0096    3.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   -5.3118    3.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -6.2956    5.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -4.9586    3.3123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -6.0113    5.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2720   -4.0431    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273   -3.3636    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2502   -5.3148    3.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -6.8536    6.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -5.3599    5.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -6.8983    4.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 34  1  0  0  0  0
  5 10  2  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  2  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 20  1  0  0  0  0
 10 25  1  0  0  0  0
 11 23  1  0  0  0  0
 11 31  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 12 33  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  2  0  0  0  0
 14 29  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 32  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  1  0  0  0
 19 46  1  1  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <External_ID>
AZ1828

> <First Sample Reg. Date>
6/11/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.000904

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.049

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
2.4

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1831
  -OEChem-02281814143D

 56 59  0     1  0  0  0  0  0999 V2000
   -5.1344   -3.9324    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257   -5.3057    3.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -4.9682    3.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6139   -5.3652    3.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -4.9623    3.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331   -4.2755    2.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -3.3762    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963   -5.8631    4.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9780   -4.5866    4.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3743   -5.5280    3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5295   -6.3059    4.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 33  1  0  0  0  0
  4 10  2  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  2  0  0  0  0
 10 20  1  0  0  0  0
 10 25  1  0  0  0  0
 11 24  2  0  0  0  0
 11 26  1  0  0  0  0
 11 32  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  2  0  0  0  0
 13 29  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 31  1  0  0  0  0
 21 31  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  1  0  0  0
 18 44  1  1  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <External_ID>
AZ1831

> <First Sample Reg. Date>
7/2/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.024

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
1.54

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1833
  -OEChem-02281814143D

 52 55  0     1  0  0  0  0  0999 V2000
    4.7135   -3.2919   -3.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258   -4.9920   -2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989   -4.3998   -3.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0727   -4.6960   -3.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -4.7451   -1.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513   -3.5390   -3.9466 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -6.6411   -2.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -6.6360   -1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -2.5975   -4.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8207   -5.6845   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597   -5.5562   -4.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5009   -3.8372   -4.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7555   -4.9229   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -7.6025   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 32  1  0  0  0  0
  4 10  2  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  2  0  0  0  0
 10 20  1  0  0  0  0
 10 24  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 11 31  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  2  0  0  0  0
 13 28  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  1  0  0  0
 18 43  1  1  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <External_ID>
AZ1833

> <First Sample Reg. Date>
7/5/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.049

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
1.49

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1830
  -OEChem-02281814143D

 62 65  0     1  0  0  0  0  0999 V2000
   -4.3396   -3.8428    3.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311   -5.3928    1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179   -4.9670    3.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6405   -5.3635    3.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -8.4533    3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -8.1465    2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414   -5.0517    1.3876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5291   -4.1842    3.9355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -7.0048    0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -6.7272    2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145   -3.2125    4.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596   -6.0217    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5552   -6.3033    4.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0385   -4.5931    4.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3856   -5.5017    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278   -8.0116    4.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -8.0645    3.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -9.5351    3.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -8.5911    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -8.5350    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  2  0  0  0  0
  2  9  2  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 35  1  0  0  0  0
  4 10  2  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  2  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
 10 20  1  0  0  0  0
 10 27  1  0  0  0  0
 11 26  2  0  0  0  0
 11 28  1  0  0  0  0
 11 34  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  2  0  0  0  0
 13 31  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 32  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 27 61  1  0  0  0  0
 29 62  1  0  0  0  0
M  END
> <External_ID>
AZ1830

> <First Sample Reg. Date>
6/28/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1834
  -OEChem-02281814143D

 56 59  0     1  0  0  0  0  0999 V2000
    6.7650   -4.4676   -3.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -3.5802   -3.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156   -5.0211   -2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -3.2778   -3.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -7.8403   -4.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -7.7073   -3.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -4.7516   -1.5858 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -6.8617   -1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -6.3241   -2.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -2.4246   -4.1799 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7714   -4.7171   -3.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788   -3.1248   -4.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840   -5.7184   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -7.2910   -5.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -7.4570   -4.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -8.8924   -4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -8.2588   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -8.0899   -3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 34  1  0  0  0  0
  6 11  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 12 33  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  2  0  0  0  0
 14 29  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 32  1  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  1  0  0  0
 19 46  1  1  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 25 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <External_ID>
AZ1834

> <First Sample Reg. Date>
7/11/07

> <SAU Gyr IC50 (µM)>
0.0241

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1836
  -OEChem-02281814143D

 50 53  0     1  0  0  0  0  0999 V2000
    6.7077   -4.4392   -3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056   -3.8863   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354   -4.6857   -4.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518   -3.6008   -1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -4.4218   -3.5634 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -6.6411   -2.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -6.6360   -1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399   -3.0682   -0.3236 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6749   -4.6699   -3.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5008   -3.6782   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -5.1168   -5.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -7.6025   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 32  1  0  0  0  0
  6 11  2  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 12 22  2  0  0  0  0
 12 24  1  0  0  0  0
 12 31  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  2  0  0  0  0
 14 27  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 30  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  1  0  0  0
 19 44  1  1  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <External_ID>
AZ1836

> <First Sample Reg. Date>
7/16/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
2.1

> <Mean LogD>
0.35

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1837
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
   -6.3160   -5.0217    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -4.3076    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -5.3215    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.9205    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -4.9624    3.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -3.2322    0.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -5.3338    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -4.0531    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -5.8772    4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 33  1  0  0  0  0
  6 11  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 12 23  2  0  0  0  0
 12 25  1  0  0  0  0
 12 32  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 30  1  0  0  0  0
 21 30  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  1  0  0  0
 19 45  1  1  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1837

> <First Sample Reg. Date>
7/16/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
2.2

> <Mean LogD>
0.43

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1835
  -OEChem-02281814143D

 60 63  0     1  0  0  0  0  0999 V2000
   -6.3160   -5.0217    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -4.3076    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -5.3215    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.9205    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -8.5802    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -8.2085    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -4.9624    3.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -6.9597    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -6.7834    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -3.2322    0.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -5.3338    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -4.0531    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -5.8772    4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660   -8.1470    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459   -8.2267    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -9.6681    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -8.6448    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -8.5616    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 35  1  0  0  0  0
  6 11  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 12 25  2  0  0  0  0
 12 27  1  0  0  0  0
 12 34  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  2  0  0  0  0
 14 30  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 31  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  1  0  0  0
 19 47  1  1  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 26 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <External_ID>
AZ1835

> <First Sample Reg. Date>
7/11/07

> <SAU Gyr IC50 (µM)>
0.0177

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
1.56

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1839
  -OEChem-02281814143D

 60 63  0     1  0  0  0  0  0999 V2000
    6.7635   -4.4647   -3.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -3.2761   -3.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171   -5.0200   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810   -3.5771   -3.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -7.8403   -4.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8013   -3.3606   -5.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -7.7073   -3.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -4.7519   -1.5884 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -6.8617   -1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4731   -3.0057   -5.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -6.3241   -2.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7702   -4.7183   -3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7865   -5.7189   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -7.2910   -5.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -7.4570   -4.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -8.8924   -4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691   -2.8343   -6.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8603   -4.4408   -5.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904   -3.0710   -4.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -8.2588   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -8.0899   -3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 24  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 35  1  0  0  0  0
  6 11  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 12 25  2  0  0  0  0
 12 27  1  0  0  0  0
 12 34  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  2  0  0  0  0
 14 30  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  1  0  0  0
 19 47  1  1  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 26 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <External_ID>
AZ1839

> <First Sample Reg. Date>
7/16/07

> <SAU Gyr IC50 (µM)>
0.0847

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1838
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
   -6.3195   -5.0172    3.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280   -3.9189    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907   -5.3186    3.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298   -4.3037    2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7047   -4.4117    2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -4.9618    3.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5112   -3.9841    1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2414   -5.3296    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216   -3.3615    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288   -5.8723    4.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5742   -4.0912    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7440   -3.9821    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6996   -5.5019    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 34  1  0  0  0  0
  6 11  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 12 33  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  2  0  0  0  0
 14 29  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 32  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  1  0  0  0
 19 46  1  1  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <External_ID>
AZ1838

> <First Sample Reg. Date>
7/16/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1841
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -4.9624    3.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344   -5.2921    3.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215   -4.2531    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -4.9605    3.3058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455   -3.8884    1.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853   -5.2414    3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -5.8490    4.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1056   -3.9487    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 23  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 34  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 20  1  0  0  0  0
 10 26  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  2  0  0  0  0
 12 25  2  0  0  0  0
 12 27  1  0  0  0  0
 12 33  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  2  0  0  0  0
 14 30  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 32  1  0  0  0  0
 21 32  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  1  0  0  0
 19 45  1  1  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 26 52  1  0  0  0  0
 28 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <External_ID>
AZ1841

> <First Sample Reg. Date>
9/27/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00179

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
1.282

> <Mean Human Prot binding (% free)>
5.675

> <Mean LogD>
-0.195

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1840
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
    6.7107   -4.4352   -3.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498   -3.5997   -1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402   -4.6830   -4.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6050   -3.8831   -2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.3587    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    5.2265    3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.8847   -2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.6118   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    4.2313    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -4.5881   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.6028    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -2.3519   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.4368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -5.9923   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.2071    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.1781   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.0668   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.1713    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6471    1.0512    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7932    6.4854    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -3.9385   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033   -4.4211   -3.5635 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.3288   -1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    4.9917    1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2228   -0.6412 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4507    2.0715    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    4.0122   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -6.6411   -2.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -6.6360   -1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7255   -3.6217   -1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    0.5992    1.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8828   -1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.6176    3.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.7099    5.5045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6766   -4.6657   -3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -3.1684   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690   -5.1118   -5.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.1299   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6083    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.1732   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8706   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.4752   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0817   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    1.6070   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.0305    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    7.5303    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    6.1830    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    6.4673    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7902   -3.6802   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0864   -3.3811   -2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0116   -5.0099   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    5.0865    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6774    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -7.6025   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 33  1  0  0  0  0
  6 11  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 12 23  2  0  0  0  0
 12 25  1  0  0  0  0
 12 32  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 31  1  0  0  0  0
 21 30  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  1  0  0  0
 19 45  1  1  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <External_ID>
AZ1840

> <First Sample Reg. Date>
7/19/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1842
  -OEChem-02281814143D

 60 63  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3270   -4.9665    3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9229   -5.3832    1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -4.1682    3.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -8.4533    3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -8.1465    2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -5.0522    1.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -3.7989    3.3813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -7.0048    0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -6.7272    2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2834   -5.2474    3.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -6.0140    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6606   -3.7927    4.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278   -8.0116    4.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -8.0645    3.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -9.5351    3.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -8.5911    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -8.5350    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 25  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 36  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
 10 20  1  0  0  0  0
 10 28  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  2  0  0  0  0
 12 29  1  0  0  0  0
 12 35  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  2  0  0  0  0
 14 32  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  1  0  0  0
 19 47  1  1  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 28 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <External_ID>
AZ1842

> <First Sample Reg. Date>
10/8/07

> <SAU Gyr IC50 (µM)>
0.0395

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1843
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -8.2469    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -6.9317    2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -6.8181    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -8.5536   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -8.6669    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -8.6039    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 22  3  0  0  0  0
  2 23  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  2  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
 10 25  2  0  0  0  0
 10 28  1  0  0  0  0
 10 34  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 33  1  0  0  0  0
 19 27  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 24 27  1  0  0  0  0
  2 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 26 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <External_ID>
AZ1843

> <First Sample Reg. Date>
10/8/07

> <SAU Gyr IC50 (µM)>
0.044

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
2.59

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1844
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -3.4966    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -6.2408    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367   -3.9595    3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -8.1886    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5703    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -5.3047    2.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573   -5.3163    3.3123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404   -4.2315    2.7772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -6.9738    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -6.7653    1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325   -2.5838    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0094   -4.4445    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7293   -4.3539    3.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6013   -2.8785    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -8.4515    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -8.6447    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -8.5492    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 22  3  0  0  0  0
  2  5  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 23  2  0  0  0  0
 10 28  1  0  0  0  0
 10 34  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 33  1  0  0  0  0
 19 27  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
  2 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 26 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <External_ID>
AZ1844

> <First Sample Reg. Date>
10/8/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
1.56

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
3.38

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1848
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  3  0  0  0  0
  2 22  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  2  0  0  0  0
  4 34  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  2  0  0  0  0
  9 26  1  0  0  0  0
 10 24  2  0  0  0  0
 10 27  1  0  0  0  0
 10 33  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 32  1  0  0  0  0
 19 26  1  0  0  0  0
 20 32  1  0  0  0  0
 23 26  1  0  0  0  0
  2 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 25 53  1  0  0  0  0
 28 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <External_ID>
AZ1848

> <First Sample Reg. Date>
10/12/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00365

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>
1.6

> <Mean LogD>
-0.84

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1847
  -OEChem-02281814143D

 56 59  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512   -3.4815    2.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376   -5.2794    3.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -6.2408    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627   -3.8424    2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   -5.3151    2.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5703    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -4.1875    2.7543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -6.9895    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -6.7827    1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997   -2.5658    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471   -6.0092    3.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0326   -4.3081    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8070   -4.2090    3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5717   -2.7547    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -7.7625    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  3  0  0  0  0
  2  6  2  0  0  0  0
  2 26  1  0  0  0  0
  3 23  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 11 24  2  0  0  0  0
 11 27  1  0  0  0  0
 11 33  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 32  1  0  0  0  0
 20 26  1  0  0  0  0
 21 32  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  1  0  0  0
 18 44  1  1  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 25 54  1  0  0  0  0
 28 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <External_ID>
AZ1847

> <First Sample Reg. Date>
10/12/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00215

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
1.56

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
1.77

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1845
  -OEChem-02281814143D

 61 64  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -5.0217    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -4.3076    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -5.3215    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.9205    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -8.5802    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -8.2085    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -4.9624    3.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -6.9597    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -6.7834    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -3.2322    0.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -5.3338    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -4.0531    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -5.8772    4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660   -8.1470    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459   -8.2267    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -9.6681    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -8.6448    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -8.5616    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  7 12  2  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 13 27  2  0  0  0  0
 13 29  1  0  0  0  0
 13 36  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  2  0  0  0  0
 15 32  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 34  1  0  0  0  0
 22 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 33  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  1  0  0  0
 20 48  1  1  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 28 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <External_ID>
AZ1845

> <First Sample Reg. Date>
10/8/07

> <SAU Gyr IC50 (µM)>
0.0264

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
1.56

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1846
  -OEChem-02281814143D

 62 65  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512   -3.4815    2.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376   -5.2794    3.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -6.2408    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -8.5398    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627   -3.8424    2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -8.1886    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   -5.3151    2.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5703    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -4.1875    2.7543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -6.9738    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -6.7653    1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997   -2.5658    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471   -6.0092    3.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -8.1830    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -8.0957    2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -9.6236    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0326   -4.3081    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8070   -4.2090    3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5717   -2.7547    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -8.5482    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -8.6323    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  3  0  0  0  0
  2  6  2  0  0  0  0
  2 28  1  0  0  0  0
  3 25  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 11 26  2  0  0  0  0
 11 29  1  0  0  0  0
 11 35  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  2  0  0  0  0
 13 32  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 34  1  0  0  0  0
 20 23  1  0  0  0  0
 21 28  1  0  0  0  0
 22 34  1  0  0  0  0
 23 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 27 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <External_ID>
AZ1846

> <First Sample Reg. Date>
10/8/07

> <SAU Gyr IC50 (µM)>
0.0156

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
3.84

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1849
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -3.4966    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.1969    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -3.8970    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -4.8165    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -6.2408    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367   -3.9595    3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5703    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -5.3047    2.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573   -5.3163    3.3123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404   -4.2315    2.7772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -6.9895    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -6.7827    1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.9981    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325   -2.5838    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0094   -4.4445    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7293   -4.3539    3.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6013   -2.8785    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -7.7625    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  3  0  0  0  0
  2  5  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 22  2  0  0  0  0
 10 27  1  0  0  0  0
 10 33  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 32  1  0  0  0  0
 19 26  1  0  0  0  0
 20 32  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
  2 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 25 53  1  0  0  0  0
 28 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <External_ID>
AZ1849

> <First Sample Reg. Date>
10/12/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00271

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
6.25

> <Mean Human Prot binding (% free)>
1.8

> <Mean LogD>
-0.39

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1850
  -OEChem-02281814143D

 55 58  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -5.0217    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -4.3076    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -5.3215    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.9205    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8993   -4.9624    3.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -3.2322    0.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2396   -5.3338    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -4.0531    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -5.8772    4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 23  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  7 12  2  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  2  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 21  1  0  0  0  0
 12 26  1  0  0  0  0
 13 25  2  0  0  0  0
 13 27  1  0  0  0  0
 13 34  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  2  0  0  0  0
 15 30  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 32  1  0  0  0  0
 22 32  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  1  0  0  0
 20 46  1  1  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 26 53  1  0  0  0  0
 28 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <External_ID>
AZ1850

> <First Sample Reg. Date>
10/12/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00103

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
3

> <Mean LogD>
-0.43

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1851
  -OEChem-02281814143D

 57 60  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344   -3.9324    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257   -5.3057    3.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -4.9682    3.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9269   -4.9623    3.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331   -4.2755    2.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -3.3762    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963   -5.8631    4.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3743   -5.5280    3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  3  0  0  0  0
  2  6  2  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  2  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
 10 20  1  0  0  0  0
 10 25  2  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 12 26  2  0  0  0  0
 12 28  1  0  0  0  0
 12 34  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  2  0  0  0  0
 14 31  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 33  1  0  0  0  0
 22 33  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  1  0  0  0
 19 45  1  1  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 27 55  1  0  0  0  0
 29 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <External_ID>
AZ1851

> <First Sample Reg. Date>
10/12/07

> <SAU Gyr IC50 (µM)>
<0.00977

> <SAU Gyr Ki (µM)>
0.00234

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.3148

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
0.67

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1852
  -OEChem-02281814143D

 64 68  0     1  0  0  0  0  0999 V2000
   -3.7531   -1.0158   -5.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.2364   -5.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -1.5731   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -5.0217    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.9313   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -0.8782   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -4.3076    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -5.3215    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.3741   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.9205    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -4.9624    3.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -3.2322    0.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.5562   -6.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.6709   -6.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -2.5475   -3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -5.3338    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.9064   -4.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992   -1.3202   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -4.0531    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -5.8772    4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    2.2032   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.8745   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 28  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 39  1  0  0  0  0
 12 17  2  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  2  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 26  1  0  0  0  0
 17 30  1  0  0  0  0
 18 29  2  0  0  0  0
 18 31  1  0  0  0  0
 18 38  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  2  0  0  0  0
 20 34  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 31  1  0  0  0  0
 23 25  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 36  1  0  0  0  0
 27 36  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  1  0  0  0
 25 56  1  1  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 30 62  1  0  0  0  0
 32 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <External_ID>
AZ1852

> <First Sample Reg. Date>
1/9/08

> <SAU Gyr IC50 (µM)>
0.000973

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.098

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
1.64

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1854
  -OEChem-02281814143D

 63 67  0     1  0  0  0  0  0999 V2000
   -3.7531   -1.0158   -5.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.2364   -5.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -1.5731   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.9313   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -0.8782   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -4.9650    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.3026    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -3.9325    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.3741   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -4.2740    2.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -4.9607    3.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.5562   -6.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.6709   -6.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -2.5475   -3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.9064   -4.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992   -1.3202   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -5.2388    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -5.8588    4.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -3.3769    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    2.2032   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.8745   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 38  1  0  0  0  0
 11 16  2  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 25  1  0  0  0  0
 16 30  1  0  0  0  0
 17 29  2  0  0  0  0
 17 31  1  0  0  0  0
 17 37  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  2  0  0  0  0
 19 34  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 36  1  0  0  0  0
 26 36  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  1  0  0  0
 24 55  1  1  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 30 61  1  0  0  0  0
 32 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <External_ID>
AZ1854

> <First Sample Reg. Date>
1/9/08

> <SAU Gyr IC50 (µM)>
0.00146

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.049

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
2.22

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1853
  -OEChem-02281814143D

 65 69  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    0.1731   -5.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.4310   -5.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -0.7763   -4.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -5.0217    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    1.7394   -4.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.4679   -3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -4.3076    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -5.3215    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.7900   -3.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.9205    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -4.9624    3.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
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    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -3.2322    0.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.0664   -6.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    2.1708   -6.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.7553   -5.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -5.3338    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    2.7220   -3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -1.2139   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -4.0531    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -5.8772    4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    2.1910   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.5721   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  2  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 27  1  0  0  0  0
 18 32  1  0  0  0  0
 19 31  2  0  0  0  0
 19 33  1  0  0  0  0
 19 40  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  2  0  0  0  0
 21 36  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 26  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 26 38  1  0  0  0  0
 28 38  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  1  0  0  0
 26 57  1  1  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 32 63  1  0  0  0  0
 34 64  1  0  0  0  0
 37 65  1  0  0  0  0
M  END
> <External_ID>
AZ1853

> <First Sample Reg. Date>
1/9/08

> <SAU Gyr IC50 (µM)>
0.00295

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
0.58

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1855
  -OEChem-02281814143D

 64 68  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    0.1731   -5.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.4310   -5.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -0.7763   -4.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    1.7394   -4.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.4679   -3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -4.9650    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.3026    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -3.9325    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.7900   -3.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -4.2740    2.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -4.9607    3.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.0664   -6.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    2.1708   -6.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.7553   -5.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    2.7220   -3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -1.2139   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -5.2388    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -5.8588    4.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -3.3769    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    2.1910   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.5721   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 17  2  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  2  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 26  1  0  0  0  0
 17 32  1  0  0  0  0
 18 31  2  0  0  0  0
 18 33  1  0  0  0  0
 18 39  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  2  0  0  0  0
 20 36  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 25 38  1  0  0  0  0
 27 38  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  1  0  0  0
 25 56  1  1  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 32 62  1  0  0  0  0
 34 63  1  0  0  0  0
 37 64  1  0  0  0  0
M  END
> <External_ID>
AZ1855

> <First Sample Reg. Date>
1/9/08

> <SAU Gyr IC50 (µM)>
0.00717

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
3.5

> <Mean LogD>
1.15

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1856
  -OEChem-02281814143D

 64 68  0     1  0  0  0  0  0999 V2000
   -3.3176    0.1731   -5.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.4310   -5.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -0.7763   -4.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -5.0217    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    1.7394   -4.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.4679   -3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -4.3076    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -5.3215    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.7900   -3.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.9205    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -4.9624    3.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -3.2322    0.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.0664   -6.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    2.1708   -6.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.7553   -5.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -5.3338    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    2.7220   -3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -1.2139   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -4.0531    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -5.8772    4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    2.1910   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.5721   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 28  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 17  2  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  2  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 26  1  0  0  0  0
 17 30  1  0  0  0  0
 18 29  2  0  0  0  0
 18 31  1  0  0  0  0
 18 38  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  2  0  0  0  0
 20 34  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 31  1  0  0  0  0
 23 25  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 36  1  0  0  0  0
 27 36  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  1  0  0  0
 25 56  1  1  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 30 62  1  0  0  0  0
 32 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <External_ID>
AZ1856

> <First Sample Reg. Date>
1/30/08

> <SAU Gyr IC50 (µM)>
0.00736

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
0.68

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1857
  -OEChem-02281814143D

 63 67  0     1  0  0  0  0  0999 V2000
   -3.3176    0.1731   -5.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.4310   -5.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -0.7763   -4.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    1.7394   -4.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.4679   -3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -4.9650    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.3026    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -3.9325    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.7900   -3.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -4.2740    2.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -4.9607    3.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.0664   -6.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    2.1708   -6.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.7553   -5.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    2.7220   -3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -1.2139   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -5.2388    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -5.8588    4.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -3.3769    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    2.1910   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.5721   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  2  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 25  1  0  0  0  0
 16 30  1  0  0  0  0
 17 29  2  0  0  0  0
 17 31  1  0  0  0  0
 17 37  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  2  0  0  0  0
 19 34  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 36  1  0  0  0  0
 26 36  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  1  0  0  0
 24 55  1  1  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 30 61  1  0  0  0  0
 32 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <External_ID>
AZ1857

> <First Sample Reg. Date>
1/30/08

> <SAU Gyr IC50 (µM)>
0.0106

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
1.25

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1861
  -OEChem-02281814143D

 53 56  0     1  0  0  0  0  0999 V2000
   -0.0627    6.8272   -4.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.1554    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -1.3406    2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    4.4452   -2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    4.8085   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -2.4122    2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    5.3476   -3.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    6.0264   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1930   -3.0522    4.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    4.4799   -3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.2860   -3.9114 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    6.2827   -4.9059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    3.1663   -2.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.8777    2.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    5.3392   -3.9564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    7.1758   -1.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    5.8525   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    3.5029   -0.2576 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    0.0448   -0.0429 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2672   -0.4078    2.2368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    7.6441   -5.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -2.5877    4.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -4.1300    4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902   -2.9763    3.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.7445    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.0226    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.3854    2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    3.5992   -4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    5.0183   -3.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    4.1888   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -3.6613    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    6.6845   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 31  1  0  0  0  0
  3  7  2  0  0  0  0
  3 32  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 22  2  0  0  0  0
  9 25  1  0  0  0  0
  9 30  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 19 24  1  0  0  0  0
 21 24  1  0  0  0  0
  1 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 23 51  1  0  0  0  0
 26 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <External_ID>
AZ1861

> <First Sample Reg. Date>
3/10/08

> <SAU Gyr IC50 (µM)>
0.00665

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
2.2

> <Mean LogD>
0.42

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1858
  -OEChem-02281814143D

 65 69  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    0.1731   -5.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.4310   -5.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -0.7763   -4.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    1.7394   -4.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.4679   -3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.7900   -3.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.0664   -6.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    2.1708   -6.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.7553   -5.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    2.7220   -3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -1.2139   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    2.1910   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.5721   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 28  1  0  0  0  0
  7 29  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 40  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 14 24  1  0  0  0  0
 14 31  1  0  0  0  0
 15 28  2  0  0  0  0
 15 32  1  0  0  0  0
 16 30  2  0  0  0  0
 16 33  1  0  0  0  0
 16 39  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  2  0  0  0  0
 18 36  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 38  1  0  0  0  0
 25 32  1  0  0  0  0
 26 38  1  0  0  0  0
 29 32  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  1  0  0  0
 23 54  1  1  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 31 63  1  0  0  0  0
 34 64  1  0  0  0  0
 37 65  1  0  0  0  0
M  END
> <External_ID>
AZ1858

> <First Sample Reg. Date>
2/11/08

> <SAU Gyr IC50 (µM)>
0.00703

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1862
  -OEChem-02281814143D

 53 56  0     1  0  0  0  0  0999 V2000
    0.5437    6.9953   -5.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    6.5339   -4.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    6.5780   -5.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    5.6814   -3.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.1554    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -1.3406    2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    5.3231   -3.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    4.4456   -2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    4.8089   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -2.4122    2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    6.0264   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1930   -3.0522    4.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492    5.7509   -4.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    3.1664   -2.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.8777    2.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    7.0561   -1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100    6.0001   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    5.2300   -2.5992 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    3.5030   -0.2570 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    0.0448   -0.0429 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2672   -0.4078    2.2368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    7.6601   -6.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    6.8376   -4.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    6.9094   -5.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -2.5877    4.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -4.1300    4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902   -2.9763    3.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.7445    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.0226    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.3854    2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -3.6613    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    6.8327    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 32  1  0  0  0  0
  6 11  2  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 12 23  2  0  0  0  0
 12 25  1  0  0  0  0
 12 31  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  1  0  0  0
 19 44  1  1  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <External_ID>
AZ1862

> <First Sample Reg. Date>
3/10/08

> <SAU Gyr IC50 (µM)>
0.00223

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.2

> <Mean Human Prot binding (% free)>
1.4

> <Mean LogD>
0.77

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1864
  -OEChem-02281814143D

 52 55  0     1  0  0  0  0  0999 V2000
    4.2556   -0.9928    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    6.9628   -5.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037    7.2941   -3.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    4.9923   -4.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589   -1.2401    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    5.3231   -3.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    4.4456   -2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    4.8089   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161   -2.5102    2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    6.0264   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1483   -3.2896    2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    5.8059   -5.6635 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    6.4802   -2.9640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    3.1664   -2.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -3.0350    1.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    7.0561   -1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100    6.0001   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    3.5030   -0.2570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -0.1405    3.5037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -0.0917    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    7.6165   -6.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    8.2244   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    4.0650   -4.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773   -3.8824    3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   -3.9875    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -2.6421    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.7445    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.0226    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.3854    2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568   -3.9566    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    6.8327    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  2  0  0  0  0
  5 10  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 11 30  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  2  0  0  0  0
 13 28  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 26  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  1  0  0  0
 18 43  1  1  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <External_ID>
AZ1864

> <First Sample Reg. Date>
3/10/08

> <SAU Gyr IC50 (µM)>
0.0393

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
6.25

> <Mean Human Prot binding (% free)>
2.7

> <Mean LogD>
0.4

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1859
  -OEChem-02281814143D

 64 68  0     1  0  0  0  0  0999 V2000
   -3.3176    0.1731   -5.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.4310   -5.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -0.7763   -4.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    1.7394   -4.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.4679   -3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.7900   -3.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.0664   -6.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    2.1708   -6.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.7553   -5.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    2.7220   -3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -1.2139   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    2.1910   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.5721   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 38  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 13 23  1  0  0  0  0
 13 29  1  0  0  0  0
 14 26  2  0  0  0  0
 14 30  1  0  0  0  0
 15 28  2  0  0  0  0
 15 31  1  0  0  0  0
 15 37  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  2  0  0  0  0
 17 34  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 36  1  0  0  0  0
 24 30  1  0  0  0  0
 25 36  1  0  0  0  0
 27 30  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  1  0  0  0
 22 53  1  1  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 29 62  1  0  0  0  0
 32 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <External_ID>
AZ1859

> <First Sample Reg. Date>
2/11/08

> <SAU Gyr IC50 (µM)>
0.0145

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
0.33

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1860
  -OEChem-02281814143D

 64 68  0     1  0  0  0  0  0999 V2000
   -3.7531   -1.0158   -5.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.2364   -5.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -1.5731   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.9313   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -0.8782   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.3741   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.5562   -6.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.6709   -6.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -2.5475   -3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.9064   -4.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992   -1.3202   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    2.2032   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.8745   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 26  1  0  0  0  0
  6 27  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 38  1  0  0  0  0
  9 13  2  0  0  0  0
  9 39  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 13 23  1  0  0  0  0
 13 29  1  0  0  0  0
 14 26  2  0  0  0  0
 14 30  1  0  0  0  0
 15 28  2  0  0  0  0
 15 31  1  0  0  0  0
 15 37  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  2  0  0  0  0
 17 34  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 36  1  0  0  0  0
 24 30  1  0  0  0  0
 25 36  1  0  0  0  0
 27 30  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  1  0  0  0
 22 53  1  1  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 29 62  1  0  0  0  0
 32 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <External_ID>
AZ1860

> <First Sample Reg. Date>
2/11/08

> <SAU Gyr IC50 (µM)>
0.0022

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.2

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
NV

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1863
  -OEChem-02281814143D

 53 56  0     1  0  0  0  0  0999 V2000
    0.5437    6.9953   -5.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    6.5339   -4.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.9928    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    6.5780   -5.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    5.6814   -3.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589   -1.2401    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    5.3231   -3.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    4.4456   -2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    4.8089   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161   -2.5102    2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    6.0264   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1483   -3.2896    2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492    5.7509   -4.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    3.1664   -2.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -3.0350    1.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    7.0561   -1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100    6.0001   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    5.2300   -2.5992 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    3.5030   -0.2570 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -0.1405    3.5037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    7.6601   -6.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    6.8376   -4.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -0.0917    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    6.9094   -5.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773   -3.8824    3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   -3.9875    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -2.6421    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.7445    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.0226    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.3854    2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568   -3.9566    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    6.8327    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 12 23  2  0  0  0  0
 12 25  1  0  0  0  0
 12 31  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 26  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  1  0  0  0
 19 44  1  1  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <External_ID>
AZ1863

> <First Sample Reg. Date>
3/10/08

> <SAU Gyr IC50 (µM)>
0.0349

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
6.25

> <Mean Human Prot binding (% free)>
2.4

> <Mean LogD>
-0.01

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1865
  -OEChem-02281814143D

 52 55  0     1  0  0  0  0  0999 V2000
    0.6108    6.9570   -5.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    6.5880   -5.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441    5.6916   -3.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.1554    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -1.3406    2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    5.3231   -3.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    4.4456   -2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    4.8089   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -2.4122    2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    6.0264   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1930   -3.0522    4.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    6.5154   -4.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    5.7645   -4.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    3.1664   -2.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.8777    2.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    7.0561   -1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100    6.0001   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    3.5030   -0.2570 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    0.0448   -0.0429 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2672   -0.4078    2.2368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    7.6199   -6.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    6.9427   -5.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    5.3432   -2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -2.5877    4.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -4.1300    4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902   -2.9763    3.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.7445    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.0226    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.3854    2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -3.6613    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    6.8327    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 31  1  0  0  0  0
  5 10  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 11 30  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  2  0  0  0  0
 13 28  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 26  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  1  0  0  0
 18 43  1  1  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <External_ID>
AZ1865

> <First Sample Reg. Date>
3/10/08

> <SAU Gyr IC50 (µM)>
0.00259

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.2

> <Mean Human Prot binding (% free)>
1.1

> <Mean LogD>
1.28

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1866
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
    5.0396   -4.2700    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    6.8272   -4.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.9525    1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162   -2.2566    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    4.4452   -2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    4.8085   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -1.0193    2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    5.3476   -3.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    6.0264   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9519    0.1143    3.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    4.4799   -3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -5.3418    0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.2860   -3.9114 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    6.2827   -4.9059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    3.1663   -2.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -0.9471    2.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    5.3392   -3.9564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    7.1758   -1.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    5.8525   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    3.5029   -0.2576 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466   -2.8525    2.7547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    7.6441   -5.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048    0.8024    2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    0.6982    3.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451   -0.2202    4.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.7445    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.0226    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.3854    2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    3.5992   -4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    5.0183   -3.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    4.1888   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192   -0.1511    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    6.6845   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  3  0  0  0  0
  2 22  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  2  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  2  0  0  0  0
  9 26  1  0  0  0  0
 10 24  2  0  0  0  0
 10 27  1  0  0  0  0
 10 32  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 20 26  1  0  0  0  0
 23 26  1  0  0  0  0
  2 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 25 52  1  0  0  0  0
 28 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <External_ID>
AZ1866

> <First Sample Reg. Date>
3/26/08

> <SAU Gyr IC50 (µM)>
0.0283

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
6.25

> <Mean Human Prot binding (% free)>
1.6

> <Mean LogD>
-0.39

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1867
  -OEChem-02281814143D

 54 57  0     1  0  0  0  0  0999 V2000
    5.0396   -4.2700    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    6.9953   -5.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    6.5339   -4.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    6.5780   -5.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.9525    1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    5.6814   -3.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162   -2.2566    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    5.3231   -3.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    4.4456   -2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    4.8089   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -1.0193    2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    6.0264   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9519    0.1143    3.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -5.3418    0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492    5.7509   -4.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    3.1664   -2.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -0.9471    2.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    7.0561   -1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100    6.0001   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    5.2300   -2.5992 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    3.5030   -0.2570 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466   -2.8525    2.7547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    7.6601   -6.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    6.8376   -4.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    6.9094   -5.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048    0.8024    2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    0.6982    3.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451   -0.2202    4.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.7445    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.0226    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.3854    2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192   -0.1511    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    6.8327    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 23  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  2  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  2  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 21  1  0  0  0  0
 12 26  1  0  0  0  0
 13 25  2  0  0  0  0
 13 27  1  0  0  0  0
 13 33  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  2  0  0  0  0
 15 30  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 28  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  1  0  0  0
 20 45  1  1  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 26 52  1  0  0  0  0
 28 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <External_ID>
AZ1867

> <First Sample Reg. Date>
3/26/08

> <SAU Gyr IC50 (µM)>
0.0198

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
6.25

> <Mean Human Prot binding (% free)>
1.6

> <Mean LogD>
-0.1

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1868
  -OEChem-02281814143D

 53 56  0     1  0  0  0  0  0999 V2000
    5.0396   -4.2700    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    6.9628   -5.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037    7.2941   -3.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    4.9923   -4.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.9525    1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162   -2.2566    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    5.3231   -3.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    4.4456   -2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    4.8089   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -1.0193    2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    6.0264   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9519    0.1143    3.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -5.3418    0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    5.8059   -5.6635 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    6.4802   -2.9640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    3.1664   -2.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -0.9471    2.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    7.0561   -1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100    6.0001   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    3.5030   -0.2570 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466   -2.8525    2.7547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    7.6165   -6.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8140    4.0650   -4.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048    0.8024    2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    0.6982    3.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451   -0.2202    4.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1 22  3  0  0  0  0
  2  3  2  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 20  1  0  0  0  0
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 12 25  2  0  0  0  0
 12 27  1  0  0  0  0
 12 32  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  2  0  0  0  0
 14 30  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 28  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  1  0  0  0
 19 44  1  1  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 26 51  1  0  0  0  0
 28 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <External_ID>
AZ1868

> <First Sample Reg. Date>
3/26/08

> <SAU Gyr IC50 (µM)>
0.0298

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>
1.4

> <Mean LogD>
0.38

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1872
  -OEChem-02281814143D

 61 64  0     1  0  0  0  0  0999 V2000
   -0.1709    6.6257   -5.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    6.5801   -4.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.1554    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -1.3406    2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    4.4452   -2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    4.8085   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -2.4122    2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    5.3476   -3.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    6.0264   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1930   -3.0522    4.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    6.8349    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 34  1  0  0  0  0
  4  8  2  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
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 10 24  2  0  0  0  0
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 10 33  1  0  0  0  0
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  2 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 21 55  1  0  0  0  0
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 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 25 59  1  0  0  0  0
 28 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <External_ID>
AZ1872

> <First Sample Reg. Date>
4/3/08

> <SAU Gyr IC50 (µM)>
0.00698

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
1.2

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1873
  -OEChem-02281814143D

 62 65  0     1  0  0  0  0  0999 V2000
    5.0396   -4.2700    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    6.6257   -5.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    6.5801   -4.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.9525    1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162   -2.2566    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    4.4452   -2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    4.8085   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -1.0193    2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    5.3476   -3.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    6.0264   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9519    0.1143    3.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    2.1603   -4.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    5.3999   -2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413    4.3390   -3.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -5.3418    0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    5.8567   -4.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    3.1663   -2.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -0.9471    2.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    5.7579   -3.5606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    7.0560   -1.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    6.0018   -0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    3.1740   -3.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    3.5029   -0.2576 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466   -2.8525    2.7547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    7.1731   -5.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    7.0445   -5.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048    0.8024    2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    0.6982    3.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451   -0.2202    4.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.7445    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.0226    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.3854    2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    1.2824   -4.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    1.8949   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    2.5386   -5.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    6.3167   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    5.0375   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    4.7100   -4.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    4.0640   -2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192   -0.1511    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    6.8349    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  3  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  5 36  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 25  2  0  0  0  0
 10 28  1  0  0  0  0
 11 26  2  0  0  0  0
 11 29  1  0  0  0  0
 11 35  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  2  0  0  0  0
 13 32  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 30  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 34  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 27 60  1  0  0  0  0
 30 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <External_ID>
AZ1873

> <First Sample Reg. Date>
4/9/08

> <SAU Gyr IC50 (µM)>
0.0219

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
1.93

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1875
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -0.0645   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.7890   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.2773   -4.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820   -0.5662   -2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.2825   -3.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.5850   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    2.1969   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 34  1  0  0  0  0
  3  7  2  0  0  0  0
  3 35  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  2  0  0  0  0
  8 26  1  0  0  0  0
  9 24  2  0  0  0  0
  9 27  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 11 21  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 32  1  0  0  0  0
 20 26  1  0  0  0  0
 21 32  1  0  0  0  0
 23 26  1  0  0  0  0
  1 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  1  0  0  0
 18 47  1  1  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 25 56  1  0  0  0  0
 28 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <External_ID>
AZ1875

> <First Sample Reg. Date>
5/12/08

> <SAU Gyr IC50 (µM)>
0.00171

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
1.4

> <Mean LogD>
0.76

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1874
  -OEChem-02281814143D

 57 60  0     1  0  0  0  0  0999 V2000
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 33  1  0  0  0  0
  3  7  2  0  0  0  0
  3 34  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
  9 32  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 31  1  0  0  0  0
 22 25  1  0  0  0  0
  1 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 24 55  1  0  0  0  0
 27 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <External_ID>
AZ1874

> <First Sample Reg. Date>
5/2/08

> <SAU Gyr IC50 (µM)>
0.00259

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
1.6

> <Mean LogD>
0.63

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1869
  -OEChem-02281814143D

 72 76  0     1  0  0  0  0  0999 V2000
   -3.7531   -1.0158   -5.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.2364   -5.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -1.5731   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.9313   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -0.8782   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4738   -5.0936    3.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654   -4.4974    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.3741   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459   -5.9908   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -3.2531    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964   -4.1701   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188   -4.9541    3.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -3.9799    1.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -6.9681    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -6.8098    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475   -5.1064   -0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.5562   -6.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.6709   -6.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -2.5475   -3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.9064   -4.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992   -1.3202   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826   -5.6162    4.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -4.4010    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205   -6.6943   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000   -5.4154   -2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9577   -6.5434   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    2.2032   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.8745   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413   -2.5315    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -2.6890    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049   -4.7323   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592   -3.6097   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -7.7899    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7 32  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 41  1  0  0  0  0
 10 14  2  0  0  0  0
 10 42  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 14 24  1  0  0  0  0
 14 31  1  0  0  0  0
 15 29  2  0  0  0  0
 15 32  1  0  0  0  0
 16 30  2  0  0  0  0
 16 33  1  0  0  0  0
 16 40  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  2  0  0  0  0
 18 36  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 39  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  1  0  0  0
 23 57  1  1  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 31 70  1  0  0  0  0
 34 71  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <External_ID>
AZ1869

> <First Sample Reg. Date>
3/27/08

> <SAU Gyr IC50 (µM)>
0.00282

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1870
  -OEChem-02281814143D

 72 76  0     1  0  0  0  0  0999 V2000
   -3.7531   -1.0158   -5.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.2364   -5.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -1.5731   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.9313   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -0.8782   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4738   -5.0936    3.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654   -4.4974    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.3741   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  1  0  0  0
 23 57  1  1  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 31 70  1  0  0  0  0
 34 71  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <External_ID>
AZ1870

> <First Sample Reg. Date>
3/27/08

> <SAU Gyr IC50 (µM)>
0.0106

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
1.56

> <Mean Human Prot binding (% free)>
1.2

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1871
  -OEChem-02281814143D

 73 77  0     1  0  0  0  0  0999 V2000
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 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 33 71  1  0  0  0  0
 36 72  1  0  0  0  0
 39 73  1  0  0  0  0
M  END
> <External_ID>
AZ1871

> <First Sample Reg. Date>
3/27/08

> <SAU Gyr IC50 (µM)>
0.00733

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
1.56

> <Mean Human Prot binding (% free)>
3.6

> <Mean LogD>
2.16

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1876
  -OEChem-02281814143D

 57 60  0     1  0  0  0  0  0999 V2000
   -6.3076   -4.9650    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.3026    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -3.9325    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -0.0645   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.7890   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -4.2740    2.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -4.9607    3.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -5.2388    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -5.8588    4.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -3.3769    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.2773   -4.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820   -0.5662   -2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.2825   -3.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.5850   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    2.1969   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 34  1  0  0  0  0
  5 10  2  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
 10 21  1  0  0  0  0
 10 26  1  0  0  0  0
 11 25  2  0  0  0  0
 11 27  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 13 22  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  2  0  0  0  0
 15 30  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 32  1  0  0  0  0
 22 32  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  1  0  0  0
 20 49  1  1  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 26 55  1  0  0  0  0
 28 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <External_ID>
AZ1876

> <First Sample Reg. Date>
5/12/08

> <SAU Gyr IC50 (µM)>
0.000769

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
1.2

> <Mean LogD>
1.65

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1878
  -OEChem-02281814143D

 57 60  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -4.9650    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.3026    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -3.9325    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -4.2740    2.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -4.9607    3.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -5.2388    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -5.8588    4.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -3.3769    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 23  3  0  0  0  0
  2  3  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 20  1  0  0  0  0
 11 27  1  0  0  0  0
 12 26  2  0  0  0  0
 12 28  1  0  0  0  0
 12 34  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  2  0  0  0  0
 14 31  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 33  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  1  0  0  0
 19 46  1  1  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 27 55  1  0  0  0  0
 29 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <External_ID>
AZ1878

> <First Sample Reg. Date>
5/12/08

> <SAU Gyr IC50 (µM)>
0.00432

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
3.5

> <Mean LogD>
0.68

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1880
  -OEChem-02281814143D

 56 59  0     1  0  0  0  0  0999 V2000
   -6.3076   -4.9650    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.3026    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -3.9325    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -4.2740    2.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -4.9607    3.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -5.2388    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -5.8588    4.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -3.3769    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 33  1  0  0  0  0
  5 10  2  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  2  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 11 24  2  0  0  0  0
 11 26  1  0  0  0  0
 11 32  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  2  0  0  0  0
 13 29  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  1  0  0  0
 18 45  1  1  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <External_ID>
AZ1880

> <First Sample Reg. Date>
5/12/08

> <SAU Gyr IC50 (µM)>
0.00154

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
1.7

> <Mean LogD>
1.64

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1877
  -OEChem-02281814143D

 66 69  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -5.1460    2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -4.4466    3.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    0.2710    3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -3.0664    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -1.6373    4.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -5.0381    1.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -3.8974    3.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -6.9681    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -6.8098    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -1.0624    3.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -5.7216    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -4.2986    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.6802    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.8802    3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    0.2665    3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -3.5393    5.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -3.0808    4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   -1.6369    4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.0131    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -7.7899    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  3  0  0  0  0
  2  3  2  0  0  0  0
  2 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  5 38  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 26  2  0  0  0  0
 10 29  1  0  0  0  0
 11 27  2  0  0  0  0
 11 30  1  0  0  0  0
 11 37  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  2  0  0  0  0
 13 33  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 35  1  0  0  0  0
 20 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  1  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 28 64  1  0  0  0  0
 31 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <External_ID>
AZ1877

> <First Sample Reg. Date>
5/12/08

> <SAU Gyr IC50 (µM)>
0.00329

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
3.9

> <Mean LogD>
2.13

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1879
  -OEChem-02281814143D

 65 68  0     1  0  0  0  0  0999 V2000
   -5.9166   -5.1460    2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -4.4466    3.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    0.2710    3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -3.0664    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -1.6373    4.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -5.0381    1.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -3.8974    3.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -6.9681    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -6.8098    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -1.0624    3.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -5.7216    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -4.2986    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.6802    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.8802    3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    0.2665    3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -3.5393    5.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -3.0808    4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   -1.6369    4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.0131    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -7.7899    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 36  1  0  0  0  0
  4  8  2  0  0  0  0
  4 37  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  2  0  0  0  0
  9 27  1  0  0  0  0
 10 25  2  0  0  0  0
 10 28  1  0  0  0  0
 10 35  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 33  1  0  0  0  0
 19 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  1  0  0  0
 17 47  1  1  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 26 63  1  0  0  0  0
 29 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <External_ID>
AZ1879

> <First Sample Reg. Date>
5/12/08

> <SAU Gyr IC50 (µM)>
0.00154

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
1.8

> <Mean LogD>
2.45

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1882
  -OEChem-02281814143D

 57 60  0     1  0  0  0  0  0999 V2000
   -6.3160   -5.0217    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -4.3076    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -5.3215    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.9205    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -4.9624    3.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -3.2322    0.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -5.3338    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -4.0531    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -5.8772    4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 34  1  0  0  0  0
  6 11  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 12 33  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  2  0  0  0  0
 14 29  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  1  0  0  0
 19 46  1  1  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 25 55  1  0  0  0  0
 27 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <External_ID>
AZ1882

> <First Sample Reg. Date>
5/21/08

> <SAU Gyr IC50 (µM)>
0.00219

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
0.93

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1881
  -OEChem-02281814143D

 58 61  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -5.0217    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -4.3076    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -5.3215    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.9205    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -4.9624    3.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -3.2322    0.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -5.3338    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -4.0531    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -5.8772    4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  2  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  2  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 21  1  0  0  0  0
 12 27  1  0  0  0  0
 13 26  2  0  0  0  0
 13 28  1  0  0  0  0
 13 35  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  2  0  0  0  0
 15 31  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  1  0  0  0
 20 47  1  1  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 27 56  1  0  0  0  0
 29 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <External_ID>
AZ1881

> <First Sample Reg. Date>
5/21/08

> <SAU Gyr IC50 (µM)>
0.00273

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
2.6

> <Mean LogD>
0.15

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1883
  -OEChem-02281814143D

 60 64  0     1  0  0  0  0  0999 V2000
   -3.7531   -1.0158   -5.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.2364   -5.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -1.5731   -3.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.9313   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -0.8782   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.3741   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -5.3436    2.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682   -5.2872    3.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352   -4.2106    2.6759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454   -3.5824    2.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -6.9926    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -6.7792    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.5562   -6.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.6709   -6.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -2.5475   -3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.9064   -4.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992   -1.3202   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    2.2032   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.8745   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351   -2.7161    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -7.7590    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 37  1  0  0  0  0
  8 12  2  0  0  0  0
  8 38  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 22  1  0  0  0  0
 12 28  1  0  0  0  0
 13 25  2  0  0  0  0
 13 29  1  0  0  0  0
 14 24  2  0  0  0  0
 14 30  1  0  0  0  0
 14 36  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  2  0  0  0  0
 16 33  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 35  1  0  0  0  0
 23 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  1  0  0  0
 21 51  1  1  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 31 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <External_ID>
AZ1883

> <First Sample Reg. Date>
5/22/08

> <SAU Gyr IC50 (µM)>
0.00294

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
50

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
0.38

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1884
  -OEChem-02281814153D

 60 64  0     1  0  0  0  0  0999 V2000
   -3.3176    0.1731   -5.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.4310   -5.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -0.7763   -4.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    1.7394   -4.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.4679   -3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.7900   -3.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -5.3436    2.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682   -5.2872    3.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352   -4.2106    2.6759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454   -3.5824    2.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -6.9926    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -6.7792    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.0664   -6.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    2.1708   -6.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.7553   -5.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    2.7220   -3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -1.2139   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    2.1910   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.5721   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351   -2.7161    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -7.7590    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 37  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 22  1  0  0  0  0
 12 28  1  0  0  0  0
 13 25  2  0  0  0  0
 13 29  1  0  0  0  0
 14 24  2  0  0  0  0
 14 30  1  0  0  0  0
 14 36  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  2  0  0  0  0
 16 33  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 35  1  0  0  0  0
 23 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  1  0  0  0
 21 51  1  1  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 31 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <External_ID>
AZ1884

> <First Sample Reg. Date>
5/22/08

> <SAU Gyr IC50 (µM)>
0.0124

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
200

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
-0.57

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1885
  -OEChem-02281814153D

 61 65  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    0.1731   -5.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.4310   -5.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -0.7763   -4.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    1.7394   -4.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.4679   -3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.7900   -3.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -5.3436    2.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682   -5.2872    3.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352   -4.2106    2.6759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454   -3.5824    2.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -6.9926    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -6.7792    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.0664   -6.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    2.1708   -6.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.7553   -5.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    2.7220   -3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -1.2139   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    2.1910   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.5721   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351   -2.7161    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -7.7590    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 39  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 13 23  1  0  0  0  0
 13 30  1  0  0  0  0
 14 27  2  0  0  0  0
 14 31  1  0  0  0  0
 15 26  2  0  0  0  0
 15 32  1  0  0  0  0
 15 38  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  2  0  0  0  0
 17 35  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 37  1  0  0  0  0
 24 37  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  1  0  0  0
 22 52  1  1  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 33 60  1  0  0  0  0
 36 61  1  0  0  0  0
M  END
> <External_ID>
AZ1885

> <First Sample Reg. Date>
5/22/08

> <SAU Gyr IC50 (µM)>
0.00627

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
>200

> <Mean Human Prot binding (% free)>
10.3

> <Mean LogD>
-0.57

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1889
  -OEChem-02281814153D

 59 62  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -5.0217    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -4.3076    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -5.3215    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.9205    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -0.0645   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.7890   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8993   -4.9624    3.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
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    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0488    0.5850   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  7 12  2  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  0  0  0  0
 12 23  1  0  0  0  0
 12 28  1  0  0  0  0
 13 27  2  0  0  0  0
 13 29  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  2  0  0  0  0
 17 32  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 34  1  0  0  0  0
 24 34  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  1  0  0  0
 22 51  1  1  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 28 57  1  0  0  0  0
 30 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <External_ID>
AZ1889

> <First Sample Reg. Date>
7/16/08

> <SAU Gyr IC50 (µM)>
0.00273

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
2.9

> <Mean LogD>
0.44

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1888
  -OEChem-02281814153D

 59 62  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -0.0645   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.7890   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.2773   -4.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820   -0.5662   -2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.2825   -3.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.5850   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    2.1969   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 23  3  0  0  0  0
  2 24  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  2  0  0  0  0
  4 36  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8 20  1  0  0  0  0
  8 27  1  0  0  0  0
  9 24  2  0  0  0  0
  9 28  1  0  0  0  0
 10 26  2  0  0  0  0
 10 29  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 12 22  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  2  0  0  0  0
 14 32  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 34  1  0  0  0  0
 21 28  1  0  0  0  0
 22 34  1  0  0  0  0
 25 28  1  0  0  0  0
  2 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  1  0  0  0
 19 48  1  1  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 27 57  1  0  0  0  0
 30 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <External_ID>
AZ1888

> <First Sample Reg. Date>
7/16/08

> <SAU Gyr IC50 (µM)>
5.97

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
>200

> <Mean Human Prot binding (% free)>
1.4

> <Mean LogD>
-0.17

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1887
  -OEChem-02281814153D

 58 61  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 22  3  0  0  0  0
  2 23  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  2  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
 10 25  2  0  0  0  0
 10 28  1  0  0  0  0
 10 34  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 33  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 33  1  0  0  0  0
 24 27  1  0  0  0  0
  2 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  1  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 26 56  1  0  0  0  0
 29 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <External_ID>
AZ1887

> <First Sample Reg. Date>
6/20/08

> <SAU Gyr IC50 (µM)>
0.00588

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
1.56

> <Mean Human Prot binding (% free)>
2.1

> <Mean LogD>
-0.22

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1886
  -OEChem-02281814153D

 66 69  0     1  0  0  0  0  0999 V2000
   -5.9166   -5.1460    2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -4.4466    3.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -0.0645   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.7890   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    0.2710    3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -3.0664    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -1.6373    4.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -5.0381    1.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -3.8974    3.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -6.9681    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -6.8098    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -1.0624    3.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -5.7216    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -4.2986    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.2773   -4.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820   -0.5662   -2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.2825   -3.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.6802    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.8802    3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    0.2665    3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.5850   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    2.1969   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -3.5393    5.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -3.0808    4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   -1.6369    4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.0131    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -7.7899    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 37  1  0  0  0  0
  4  8  2  0  0  0  0
  4 38  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  8 20  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  2  0  0  0  0
  9 28  1  0  0  0  0
 10 26  2  0  0  0  0
 10 29  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 12 22  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  2  0  0  0  0
 14 32  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 35  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  1  0  0  0
 19 51  1  1  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 27 64  1  0  0  0  0
 30 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <External_ID>
AZ1886

> <First Sample Reg. Date>
6/20/08

> <SAU Gyr IC50 (µM)>
0.0015

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1890
  -OEChem-02281814153D

 58 61  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -4.9650    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.3026    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -3.9325    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -0.0645   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.7890   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -4.2740    2.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -4.9607    3.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -5.2388    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -5.8588    4.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -3.3769    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.2773   -4.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820   -0.5662   -2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.2825   -3.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.5850   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    2.1969   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  3  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  2  0  0  0  0
  8 27  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  0  0  0  0
 11 22  1  0  0  0  0
 11 28  1  0  0  0  0
 12 27  2  0  0  0  0
 12 29  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 14 23  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  2  0  0  0  0
 16 32  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 34  1  0  0  0  0
 23 34  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  1  0  0  0
 21 50  1  1  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 28 56  1  0  0  0  0
 30 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <External_ID>
AZ1890

> <First Sample Reg. Date>
7/16/08

> <SAU Gyr IC50 (µM)>
0.00243

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
2.5

> <Mean LogD>
0.74

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1895
  -OEChem-02281814153D

 57 60  0     1  0  0  0  0  0999 V2000
   -6.3160   -5.0217    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -4.3076    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -5.3215    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.9205    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -4.9624    3.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -3.2322    0.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -5.3338    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -4.0531    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -5.8772    4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 12 33  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  2  0  0  0  0
 14 29  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  1  0  0  0
 19 46  1  1  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 25 55  1  0  0  0  0
 27 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <External_ID>
AZ1895

> <First Sample Reg. Date>
12/9/08

> <SAU Gyr IC50 (µM)>
0.0152

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
8.6

> <Mean LogD>
-0.03

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1891
  -OEChem-02281814153D

 57 60  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  2  0  0  0  0
  3  7  2  0  0  0  0
  3 33  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
  9 32  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 31  1  0  0  0  0
 22 25  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 24 55  1  0  0  0  0
 27 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <External_ID>
AZ1891

> <First Sample Reg. Date>
12/4/08

> <SAU Gyr IC50 (µM)>
0.0311

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
1.56

> <Mean Human Prot binding (% free)>
12.1

> <Mean LogD>
-0.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1896
  -OEChem-02281814153D

 56 59  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -4.9650    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.3026    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -3.9325    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -4.2740    2.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -4.9607    3.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -5.2388    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -5.8588    4.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -3.3769    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  2  0  0  0  0
  5 10  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  2  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 11 24  2  0  0  0  0
 11 26  1  0  0  0  0
 11 32  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  2  0  0  0  0
 13 29  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  1  0  0  0
 18 45  1  1  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <External_ID>
AZ1896

> <First Sample Reg. Date>
12/9/08

> <SAU Gyr IC50 (µM)>
0.0378

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
0.5

> <Sau516  MIC (µM)>
1.314

> <Mean Human Prot binding (% free)>
7.7

> <Mean LogD>
0.28

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>
12.64; 4.21

$$$$
AZ1894
  -OEChem-02281814153D

 60 63  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -4.9650    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.3026    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -3.9325    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.1314   -3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.7643   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -4.2740    2.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -4.9607    3.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -5.2388    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -5.8588    4.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -3.3769    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.6299   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.2114   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    0.8461   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.2761   -3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.3087   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    2.1955   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    0.5755   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  3  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  2  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 20  1  0  0  0  0
 11 28  1  0  0  0  0
 12 27  2  0  0  0  0
 12 29  1  0  0  0  0
 12 35  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  2  0  0  0  0
 14 32  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  1  0  0  0
 19 47  1  1  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 28 58  1  0  0  0  0
 30 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <External_ID>
AZ1894

> <First Sample Reg. Date>
12/9/08

> <SAU Gyr IC50 (µM)>
0.00482

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
4.7

> <Mean LogD>
1.08

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1893
  -OEChem-02281814153D

 61 64  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -5.0217    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -4.3076    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -5.3215    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.9205    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.1314   -3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.7643   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -4.9624    3.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -3.2322    0.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -5.3338    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -4.0531    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -5.8772    4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.6299   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.2114   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    0.8461   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.2761   -3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.3087   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    2.1955   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    0.5755   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  7 12  2  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 13 27  2  0  0  0  0
 13 29  1  0  0  0  0
 13 36  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  2  0  0  0  0
 15 32  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 34  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 34  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  1  0  0  0
 20 48  1  1  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 28 59  1  0  0  0  0
 30 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <External_ID>
AZ1893

> <First Sample Reg. Date>
12/9/08

> <SAU Gyr IC50 (µM)>
0.00183

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
3.7

> <Mean LogD>
-0.09

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1892
  -OEChem-02281814153D

 61 64  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.1314   -3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.7643   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.6299   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.2114   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    0.8461   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.2761   -3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.3087   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    2.1955   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    0.5755   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 23  3  0  0  0  0
  2 24  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  2  0  0  0  0
  4 36  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 24  2  0  0  0  0
  9 28  1  0  0  0  0
 10 26  2  0  0  0  0
 10 29  1  0  0  0  0
 10 35  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  2  0  0  0  0
 12 32  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 25 28  1  0  0  0  0
  2 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  1  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 27 59  1  0  0  0  0
 30 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <External_ID>
AZ1892

> <First Sample Reg. Date>
12/9/08

> <SAU Gyr IC50 (µM)>
0.0058

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
2.7

> <Mean LogD>
0.22

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1897
  -OEChem-02281814153D

 68 71  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -5.1460    2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -4.4466    3.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.1314   -3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    0.2710    3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.7643   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -3.0664    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -1.6373    4.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -5.0381    1.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -3.8974    3.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -6.9681    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -6.8098    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -1.0624    3.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -5.7216    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -4.2986    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.6299   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.2114   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    0.8461   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.6802    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.8802    3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    0.2665    3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.2761   -3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.3087   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -3.5393    5.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -3.0808    4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    2.1955   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    0.5755   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   -1.6369    4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.0131    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -7.7899    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  2  0  0  0  0
  4 37  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  2  0  0  0  0
  9 28  1  0  0  0  0
 10 26  2  0  0  0  0
 10 29  1  0  0  0  0
 10 36  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  2  0  0  0  0
 12 32  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  1  0  0  0
 17 48  1  1  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 27 66  1  0  0  0  0
 30 67  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
> <External_ID>
AZ1897

> <First Sample Reg. Date>
12/17/08

> <SAU Gyr IC50 (µM)>
>0.451

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
>25.02

> <Mean Human Prot binding (% free)>
10.75

> <Mean LogD>
1.77

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1898
  -OEChem-02281814153D

 68 71  0     1  0  0  0  0  0999 V2000
   -5.9166   -5.1460    2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -4.4466    3.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.1314   -3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    0.2710    3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.7643   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -3.0664    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -1.6373    4.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -5.0381    1.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -3.8974    3.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -6.9681    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -6.8098    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -1.0624    3.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -5.7216    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -4.2986    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.6299   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.2114   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    0.8461   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.6802    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.8802    3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    0.2665    3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.2761   -3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.3087   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -3.5393    5.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -3.0808    4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    2.1955   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    0.5755   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   -1.6369    4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.0131    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -7.7899    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 37  1  0  0  0  0
  4  8  2  0  0  0  0
  4 38  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  2  0  0  0  0
  9 28  1  0  0  0  0
 10 26  2  0  0  0  0
 10 29  1  0  0  0  0
 10 36  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  2  0  0  0  0
 12 32  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  1  0  0  0
 17 48  1  1  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 27 66  1  0  0  0  0
 30 67  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
> <External_ID>
AZ1898

> <First Sample Reg. Date>
12/17/08

> <SAU Gyr IC50 (µM)>
0.00158

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
1.1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1901
  -OEChem-02281814153D

 66 70  0     1  0  0  0  0  0999 V2000
   -4.3395   -3.8427    3.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9305   -5.3941    1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3172   -4.9682    3.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2752   -4.4731    4.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8673   -6.7959    3.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7630   -4.8051    4.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3770   -7.0041    3.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -5.0524    1.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287   -4.1847    3.9360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5683   -5.3688    3.6539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9653   -6.1882    4.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144   -3.2124    4.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5566   -6.0240    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1330   -3.4208    4.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8651   -4.6067    5.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4178   -7.1545    4.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4386   -7.3841    2.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2745   -4.2210    5.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2285   -4.5626    3.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8402   -6.7744    2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6033   -8.0490    4.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 26  2  0  0  0  0
  2 10  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 38  1  0  0  0  0
  4  9  2  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  1  0  0  0  0
 11 27  2  0  0  0  0
 11 30  1  0  0  0  0
 11 37  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  2  0  0  0  0
 13 33  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 34  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 36  1  0  0  0  0
 24 36  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  1  0  0  0
 22 57  1  1  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 28 64  1  0  0  0  0
 31 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <External_ID>
AZ1901

> <First Sample Reg. Date>
12/18/08

> <SAU Gyr IC50 (µM)>
0.00122

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1900
  -OEChem-02281814153D

 68 72  0     1  0  0  0  0  0999 V2000
   -5.1343   -3.9323    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -5.3043    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -4.9667    3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0527   -6.1637    4.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7901   -6.9836    5.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6975   -4.6938    4.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7744   -6.7887    4.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6854   -4.5045    3.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -4.9616    3.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332   -4.2746    2.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5101   -5.3614    3.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -3.3762    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -5.8606    4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5780   -6.5363    4.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7336   -6.2759    5.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3380   -6.6830    6.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0460   -8.0455    5.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6033   -4.1160    4.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2792   -4.3003    5.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8471   -7.3180    4.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1535   -7.2411    3.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1516   -4.7451    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3890   -3.4458    3.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  2  0  0  0  0
  2 10  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 38  1  0  0  0  0
  4  9  2  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  9 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 10 30  1  0  0  0  0
 11 28  2  0  0  0  0
 11 31  1  0  0  0  0
 11 37  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  2  0  0  0  0
 13 34  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 36  1  0  0  0  0
 25 36  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  1  0  0  0
 23 59  1  1  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 29 66  1  0  0  0  0
 32 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <External_ID>
AZ1900

> <First Sample Reg. Date>
12/18/08

> <SAU Gyr IC50 (µM)>
0.00225

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1903
  -OEChem-02281814153D

 65 68  0     1  0  0  0  0  0999 V2000
   -5.1343   -3.9323    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -5.3043    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -4.9667    3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0801   -5.4070    5.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5713   -6.1001    5.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0163   -6.3997    5.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -4.9616    3.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332   -4.2746    2.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -7.5209   -5.3649    3.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7198   -5.1781    5.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -3.3762    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -5.8606    4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5886   -4.4493    6.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1321   -5.9928    6.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5611   -5.9611    5.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871   -5.5027    5.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0121   -7.0305    4.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0631   -6.9630    6.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5132   -6.9754    4.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664   -5.1089    3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  2  0  0  0  0
  2 10  2  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 37  1  0  0  0  0
  4  9  2  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  2  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 25  1  0  0  0  0
 10 29  1  0  0  0  0
 11 26  2  0  0  0  0
 11 28  1  0  0  0  0
 11 36  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  2  0  0  0  0
 13 32  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 34  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 35  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  1  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 27 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <External_ID>
AZ1903

> <First Sample Reg. Date>
1/5/09

> <SAU Gyr IC50 (µM)>
0.00113

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
1.2

> <Mean LogD>
2.14

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1899
  -OEChem-02281814153D

 69 72  0     1  0  0  0  0  0999 V2000
    1.8877    6.6456   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -5.1460    2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -4.4466    3.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    5.8631   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    6.3089   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.2094   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2130    5.0752   -4.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.1314   -3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    0.2710    3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.7643   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -3.0664    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -1.6373    4.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    7.2821    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -5.0381    1.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.1184   -2.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -3.8974    3.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -6.9681    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -6.8098    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -1.0624    3.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    7.9124   -3.0294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -5.7216    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -4.2986    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    4.8697   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    4.2575   -5.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    5.9888   -5.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.6299   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.2114   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    0.8461   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.6802    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.8802    3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    0.2665    3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.2761   -3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.3087   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -3.5393    5.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -3.0808    4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    2.1955   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    0.5755   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   -1.6369    4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.0131    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.1729   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -7.7899    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 26  3  0  0  0  0
  2  3  2  0  0  0  0
  2 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  5 39  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  2  0  0  0  0
 10 30  1  0  0  0  0
 11 28  2  0  0  0  0
 11 31  1  0  0  0  0
 11 38  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  2  0  0  0  0
 13 34  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 36  1  0  0  0  0
 20 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 30  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  1  0  0  0
 18 49  1  1  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 29 67  1  0  0  0  0
 32 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <External_ID>
AZ1899

> <First Sample Reg. Date>
12/17/08

> <SAU Gyr IC50 (µM)>
8.58

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
200

> <Mean Human Prot binding (% free)>
3.1

> <Mean LogD>
2.44

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1902
  -OEChem-02281814153D

 72 76  0     1  0  0  0  0  0999 V2000
    5.9999   -5.2762   -2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   -2.8222   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8048   -9.8405  -12.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3761  -10.3884  -13.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6618   -4.1627   -2.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -4.2774   -3.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989   -8.4982  -12.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0301   -3.8174   -3.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5020   -9.3641  -14.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -3.9356   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7444   -4.8472   -5.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -4.6445    2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0260   -7.4710  -11.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534   -3.1681   -2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -4.9979    3.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -3.6492    4.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282   -5.7575   -8.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -2.6657    3.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9590   -4.7598   -7.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -5.9799   -7.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2445   -6.3415   -9.5915 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2387   -6.9802   -8.6279 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0287   -9.3473  -15.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8473   -8.9996   -7.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668   -2.5428    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -2.4572    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -2.9158   -2.4384 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -5.1826   -1.4854 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5953   -4.8678   -4.9693 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0267   -8.2197  -13.9694 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9419   -5.3633   -6.8942 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.3175   -3.2797    2.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -3.7483   -0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925   -7.2850  -10.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -5.4463    1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099   -6.8702  -12.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -2.8763   -1.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871   -2.8614   -2.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8343   -8.1060   -7.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0664   -4.1334   -4.7781 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443  -10.6986  -11.0406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8235  -12.0141  -13.8767 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -6.2843   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -1.8149   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -5.6876    4.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -5.4501    3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -3.4276    5.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -3.6185    5.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1207   -5.2588   -9.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9985   -6.5630   -8.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -1.6812    3.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028   -2.5740    3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8267   -4.4385   -7.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433   -3.8673   -8.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1698   -5.1940   -8.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655   -6.5023   -6.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7467   -5.5350  -10.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3677   -7.3517   -9.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2304   -9.5493  -16.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4822   -8.3750  -16.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8200  -10.1017  -16.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3329   -9.8478   -7.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276   -9.3493   -8.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203   -8.4747   -6.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -3.0388    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -1.5390    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -1.8947   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -1.9622    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9971   -7.3093  -14.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -4.5728    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4916   -7.8650  -10.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569   -2.4152   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  2  0  0  0  0
  2 10  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 41  1  0  0  0  0
  4  9  2  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 40  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 33  1  0  0  0  0
 11 29  2  0  0  0  0
 11 31  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 35  2  0  0  0  0
 13 34  1  0  0  0  0
 13 36  2  0  0  0  0
 14 37  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 39  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  1  0  0  0
 22 58  1  1  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 30 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 38 72  1  0  0  0  0
M  END
> <External_ID>
AZ1902

> <First Sample Reg. Date>
1/5/09

> <SAU Gyr IC50 (µM)>
0.00132

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
1.5

> <Mean LogD>
2.34

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1904
  -OEChem-02281814153D

 60 63  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -5.2820    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -3.8972    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.8166    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.2794    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -6.2413    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.1314   -3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.2452    3.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.7643   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -5.3989    1.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -4.1606    3.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5704    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.5370    3.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -6.9480    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -6.8349    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.9980    0.6053 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -6.0379    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.6299   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.2114   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    0.8461   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.4812    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.1638    4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -2.1386    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.2761   -3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.3087   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    2.1955   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    0.5755   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -7.8152    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2 22  1  0  0  0  0
  2 23  2  0  0  0  0
  3  7  2  0  0  0  0
  3 34  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  2  0  0  0  0
  8 26  1  0  0  0  0
  9 24  2  0  0  0  0
  9 27  1  0  0  0  0
  9 33  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  2  0  0  0  0
 11 30  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 23 26  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  1  0  0  0
 16 44  1  1  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 25 58  1  0  0  0  0
 28 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <External_ID>
AZ1904

> <First Sample Reg. Date>
1/5/09

> <SAU Gyr IC50 (µM)>
0.05

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
1.56

> <Mean Human Prot binding (% free)>
5.8

> <Mean LogD>
-0.04

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1906
  -OEChem-02281814153D

 59 62  0     1  0  0  0  0  0999 V2000
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -4.9650    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.3026    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -3.9325    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.1314   -3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.7643   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -4.2740    2.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -4.9607    3.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -5.2388    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -5.8588    4.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -3.3769    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.6299   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.2114   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    0.8461   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.2761   -3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.3087   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    2.1955   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    0.5755   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  2  0  0  0  0
  5 10  2  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
 10 19  1  0  0  0  0
 10 26  1  0  0  0  0
 11 25  2  0  0  0  0
 11 27  1  0  0  0  0
 11 33  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 32  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 26 57  1  0  0  0  0
 28 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <External_ID>
AZ1906

> <First Sample Reg. Date>
1/5/09

> <SAU Gyr IC50 (µM)>
0.0173

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
6.1

> <Mean LogD>
0.77

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1905
  -OEChem-02281814153D

 60 63  0     1  0  0  0  0  0999 V2000
   -6.3160   -5.0217    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -4.3076    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    4.2401   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -5.3215    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.9205    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    5.4670   -3.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    6.4441   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8722    7.8949   -2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.1314   -3.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.7643   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -4.9624    3.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    5.8476   -1.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -3.2322    0.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.6512   -4.9468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -5.3338    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -4.0531    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.2678   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -5.8772    4.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.4545   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    8.2888   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    8.1443   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.6299   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.2114   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    0.8461   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.2761   -3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.3087   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    2.1955   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    0.5755   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    6.3249   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 12 25  2  0  0  0  0
 12 27  1  0  0  0  0
 12 34  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  2  0  0  0  0
 14 30  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 32  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 32  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  1  0  0  0
 19 47  1  1  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 26 58  1  0  0  0  0
 28 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <External_ID>
AZ1905

> <First Sample Reg. Date>
1/5/09

> <SAU Gyr IC50 (µM)>
0.014

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
5.5

> <Mean LogD>
0.18

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1911
  -OEChem-02281814153D

 66 70  0     1  0  0  0  0  0999 V2000
   -0.3496    4.9919   -4.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    7.2948   -3.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.1554    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -1.3406    2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    5.3231   -3.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    4.4456   -2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    4.8089   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -2.4122    2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    6.9634   -5.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    6.0264   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    8.3294   -8.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   10.1619   -7.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    7.3251   -7.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    9.2253   -6.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1930   -3.0522    4.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    6.4806   -2.9641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    5.8060   -5.6636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    3.1664   -2.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.8777    2.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    9.6361   -8.3853 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742    7.8657   -6.2598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    7.0561   -1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100    6.0001   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    3.5030   -0.2570 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    0.0448   -0.0429 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2672   -0.4078    2.2368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    4.0643   -4.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    8.2228   -3.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    8.4303   -7.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    7.9529   -9.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   11.1407   -7.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   10.3183   -6.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    7.0897   -8.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    6.3875   -7.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    9.6110   -5.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669    9.2125   -6.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -2.5877    4.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -4.1300    4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902   -2.9763    3.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.7445    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.0226    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.3854    2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -3.6613    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   10.2809   -8.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    6.8327    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 26  2  0  0  0  0
  2 10  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 37  1  0  0  0  0
  4  9  2  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 26  1  0  0  0  0
 10 30  1  0  0  0  0
 11 27  2  0  0  0  0
 11 31  1  0  0  0  0
 11 36  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  2  0  0  0  0
 13 34  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 32  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  1  0  0  0
 22 56  1  1  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 32 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <External_ID>
AZ1911

> <First Sample Reg. Date>
1/27/09

> <SAU Gyr IC50 (µM)>
0.00671

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
1.5

> <Mean LogD>
1.74

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1910
  -OEChem-02281814153D

 70 74  0     1  0  0  0  0  0999 V2000
   -5.1343   -3.9323    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -5.3043    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -4.9667    3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7333   -4.7779    4.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8486   -6.9662    5.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6942   -4.5170    3.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -6.7859    4.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -4.9616    3.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332   -4.2746    2.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0537   -6.2009    4.7808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5095   -5.3612    3.7951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -3.3762    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -5.8606    4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3688   -4.4070    5.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6471   -4.2205    4.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1077   -8.0278    5.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4588   -6.6609    6.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1283   -4.7224    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4147   -3.4531    3.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8582   -7.3010    4.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1010   -7.2575    3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7420   -6.3384    5.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  2  0  0  0  0
  2 10  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 39  1  0  0  0  0
  4  9  2  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 10 31  1  0  0  0  0
 11 28  2  0  0  0  0
 11 32  1  0  0  0  0
 11 38  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  2  0  0  0  0
 13 35  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 37  1  0  0  0  0
 24 25  1  0  0  0  0
 25 37  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  1  0  0  0
 22 58  1  1  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 33 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <External_ID>
AZ1910

> <First Sample Reg. Date>
1/21/09

> <SAU Gyr IC50 (µM)>
<0.0339

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
>1.972

> <Mean Human Prot binding (% free)>
1.25

> <Mean LogD>
1.87

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1908
  -OEChem-02281814153D

 79 83  0     1  0  0  0  0  0999 V2000
   -1.3150   -6.5694   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -7.2334   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    3.5860   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    4.8101   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -5.7558    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -4.5220    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    3.8908   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -4.2611    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    5.8256   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -8.0467   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    2.9726   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -5.0559    2.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    0.9612    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.0615    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334  -10.2494   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -9.7422   -2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653  -11.1878   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085  -10.6960   -3.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.1951   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.1665   -0.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1891   -0.1700   -0.8625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5025    7.2920   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351  -14.5490   -3.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811  -14.6047   -5.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.6146   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387  -12.7013   -3.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764  -13.7066   -4.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -6.0734   -0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -7.7292   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -3.5152    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    5.2551   -1.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -9.2344   -1.8277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8381  -11.7661   -3.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.1315   -0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    2.9887   -2.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -6.2096    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -4.4378    4.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.6903   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -2.6954    2.4542 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    2.0309   -0.8902 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    4.9865   -0.7636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -6.3252   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -7.4790   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    1.9126    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    0.6254    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.2477    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.3448    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -9.7715   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482  -10.8271   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536  -10.2620   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -8.9098   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341  -11.9849   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713  -10.6389   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650  -10.1315   -4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122  -11.1247   -4.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.8979   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -2.1708   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.5956   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -0.0256   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    7.6503   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    7.8174   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469    7.6253   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212  -15.1650   -2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231  -15.2224   -4.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708  -13.9105   -2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537  -15.2222   -5.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634  -15.2780   -6.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539  -14.0057   -6.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -1.9938   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -1.1201   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -2.4466   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666  -12.1257   -4.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920  -13.2297   -3.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218  -13.1235   -5.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    5.7629   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    2.1325    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -4.9767    4.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 30  2  0  0  0  0
  2 10  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 42  1  0  0  0  0
  4  9  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  2  0  0  0  0
  6  8  2  0  0  0  0
  6 31  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  0  0  0  0
  9 23  1  0  0  0  0
  9 32  1  0  0  0  0
 10 30  1  0  0  0  0
 10 33  1  0  0  0  0
 11 31  2  0  0  0  0
 11 34  1  0  0  0  0
 11 41  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  2  0  0  0  0
 13 38  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 35  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 40  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  1  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 32 77  1  0  0  0  0
 36 78  1  0  0  0  0
 39 79  1  0  0  0  0
M  END
> <External_ID>
AZ1908

> <First Sample Reg. Date>
1/21/09

> <SAU Gyr IC50 (µM)>
0.00204

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1909
  -OEChem-02281814153D

 82 86  0     1  0  0  0  0  0999 V2000
   -1.3150   -6.5694   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -7.2334   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    3.5860   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    4.8101   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -5.7558    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -4.5220    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    3.8908   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -4.2611    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    5.8256   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -8.0467   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    2.9726   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -5.0559    2.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    0.9612    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.0615    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334  -10.2494   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -9.7422   -2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653  -11.1878   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085  -10.6960   -3.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.1951   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.1665   -0.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1891   -0.1700   -0.8625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5025    7.2920   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214  -14.6292   -2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160  -14.2498   -5.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.6146   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607  -13.8254   -3.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535  -13.2791   -4.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387  -12.7013   -3.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -6.0734   -0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -7.7292   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -3.5152    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    5.2551   -1.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -9.2344   -1.8277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8381  -11.7661   -3.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.1315   -0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    2.9887   -2.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -6.2096    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -4.4378    4.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.6903   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -2.6954    2.4542 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    2.0309   -0.8902 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    4.9865   -0.7636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -6.3252   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -7.4790   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    1.9126    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    0.6254    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.2477    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.3448    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -9.7715   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482  -10.8271   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536  -10.2620   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -8.9098   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341  -11.9849   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713  -10.6389   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650  -10.1315   -4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122  -11.1247   -4.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.8979   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -2.1708   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.5956   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -0.0256   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    7.6503   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    7.8174   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469    7.6253   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877  -15.0855   -2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879  -13.9951   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088  -15.4340   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277  -13.7620   -6.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978  -14.6450   -6.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396  -15.0977   -5.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -1.9938   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -1.1201   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -2.4466   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651  -13.3944   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345  -14.5074   -3.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508  -13.8123   -4.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811  -12.4710   -5.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340  -12.1626   -4.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    5.7629   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    2.1325    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -4.9767    4.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 31  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 43  1  0  0  0  0
  4  9  2  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  2  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 42  1  0  0  0  0
  9 23  1  0  0  0  0
  9 33  1  0  0  0  0
 10 31  2  0  0  0  0
 10 34  1  0  0  0  0
 11 32  2  0  0  0  0
 11 35  1  0  0  0  0
 11 42  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  2  0  0  0  0
 13 39  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 36  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 41  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 36  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  1  0  0  0
 22 62  1  1  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  0  0  0  0
 33 80  1  0  0  0  0
 37 81  1  0  0  0  0
 40 82  1  0  0  0  0
M  END
> <External_ID>
AZ1909

> <First Sample Reg. Date>
1/21/09

> <SAU Gyr IC50 (µM)>
0.00442

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1914
  -OEChem-02281814153D

 67 71  0     1  0  0  0  0  0999 V2000
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 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
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 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  1  0  0  0
 23 58  1  1  0  0  0
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 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 29 65  1  0  0  0  0
 32 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
> <External_ID>
AZ1914

> <First Sample Reg. Date>
2/4/09

> <SAU Gyr IC50 (µM)>
0.0045

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1907
  -OEChem-02281814153D

 81 86  0     1  0  0  0  0  0999 V2000
   -8.1415   -5.8877   -3.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 37  1  0  0  0  0
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 13 39  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 36  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 35  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  1  0  0  0  0
 26 40  1  0  0  0  0
 28 42  1  0  0  0  0
 29 36  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  1  0  0  0
 25 69  1  1  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 33 79  1  0  0  0  0
 37 80  1  0  0  0  0
 41 81  1  0  0  0  0
M  END
> <External_ID>
AZ1907

> <First Sample Reg. Date>
1/15/09

> <SAU Gyr IC50 (µM)>
0.00196

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
1

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1915
  -OEChem-02281814153D

 65 69  0     1  0  0  0  0  0999 V2000
    1.1441    5.6914   -3.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    6.5864   -5.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.1554    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -1.3406    2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    5.3231   -3.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    4.4456   -2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    4.8089   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -2.4122    2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    6.9553   -5.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.3632    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    6.0264   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9900   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5164   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    7.6980   -6.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    9.1490   -6.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.9202    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    8.3094   -8.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874    9.6834   -7.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5903    0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.4170    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1930   -3.0522    4.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9618    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    5.7637   -4.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    6.5144   -4.4532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    3.1664   -2.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.8777    2.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    7.8134   -6.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6562   -1.3231    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.4480    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    7.0561   -1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    9.6517   -8.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    6.0001   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    3.5030   -0.2570 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    0.0448   -0.0429 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2672   -0.4078    2.2368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    5.3435   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817    6.9348   -5.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.2734   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5257   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8006   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7647   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    6.6464   -6.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    8.2318   -6.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    9.8232   -5.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    9.1228   -6.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.4612    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    1.2390    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    8.3309   -8.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    7.7228   -9.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    9.1047   -8.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   10.7223   -7.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8263    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -2.4781    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -2.5877    4.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -4.1300    4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902   -2.9763    3.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.7445    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.0226    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.3854    2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -3.6613    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.4777    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    6.8327    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 26  2  0  0  0  0
  2 10  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 37  1  0  0  0  0
  4  9  2  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  1  0  0  0  0
 11 27  2  0  0  0  0
 11 30  1  0  0  0  0
 11 36  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  2  0  0  0  0
 13 33  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 34  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 31  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  1  0  0  0
 22 56  1  1  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 28 63  1  0  0  0  0
 31 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <External_ID>
AZ1915

> <First Sample Reg. Date>
2/4/09

> <SAU Gyr IC50 (µM)>
0.00271

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1916
  -OEChem-02281814153D

 69 73  0     1  0  0  0  0  0999 V2000
   -3.2408    5.8109   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138    6.6888   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -3.9004   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -4.9579   -2.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    5.3948   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    4.4752   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -4.2775   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    4.7811   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704   -5.9492   -2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    7.1044   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -3.5320   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616    5.9679   -2.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -0.5462    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.5710    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050    9.3155   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8004    7.9389    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926    9.9090   -1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1559    8.5758   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    0.4319   -1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -0.6727   -0.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1028   -1.4883    0.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4321   -7.2681   -3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -1.5549   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2918   10.5566   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884    5.8265   -2.4217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    6.6730    0.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    3.2117   -0.8700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -5.5248   -1.8599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173    8.0015   -0.9707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
   -7.9893    9.9387   -0.6342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.3178   -0.8034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -4.0229    0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    7.0183   -2.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    5.8850   -3.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    3.4405   -2.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -2.4370   -1.8774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -4.9916   -3.9810 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    5.4713    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717    7.0294   -3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -0.0922    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -1.1074    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    0.1600   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    1.2724    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    9.2307   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    9.9931   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    8.4582    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9590    6.8939    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   10.9265   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7037    9.3253   -2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6975    7.9498   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7477    8.5951    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    1.0479   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.0033   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.1797    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -2.1816    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -7.1972   -4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -8.0055   -2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -7.7003   -3.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -2.0648   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -2.2944   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -0.9401   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8788   10.5751    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8421    9.9904   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1625   11.5824   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -6.0515   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -2.0059   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    6.6967   -3.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  2  0  0  0  0
  2 10  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 38  1  0  0  0  0
  4  9  2  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 10 30  1  0  0  0  0
 11 28  2  0  0  0  0
 11 31  1  0  0  0  0
 11 37  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  2  0  0  0  0
 13 35  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 33  1  0  0  0  0
 25 32  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  1  0  0  0
 22 57  1  1  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 29 67  1  0  0  0  0
 33 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <External_ID>
AZ1916

> <First Sample Reg. Date>
2/4/09

> <SAU Gyr IC50 (µM)>
0.00242

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1913
  -OEChem-02281814153D

 87 91  0     1  0  0  0  0  0999 V2000
   -2.3122   -6.3663   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -8.2303   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    4.2122   -3.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    5.4077   -3.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -6.0544   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -4.7181    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    4.1134   -2.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -4.3992    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    6.0030   -2.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -8.5425   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -2.5604    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    3.0511   -2.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -5.2169    2.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    0.4529   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -0.0730    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433  -10.4835   -2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243  -10.3709   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531  -12.0098   -2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539  -11.9004   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -1.1699   -1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.6239   -2.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1050   -0.6679   -2.7871 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0127    7.2543   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524  -17.9868   -4.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477  -15.9966   -5.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -1.6827   -4.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472  -13.9302   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168  -16.4992   -4.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070  -16.3681   -4.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492  -14.4583   -3.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -6.9807    0.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -7.6160   -1.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -3.6649   -0.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    5.2073   -1.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -9.8650   -1.7974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -1.3059   -0.4765 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7805  -12.4693   -2.9642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    1.7684   -2.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266  -15.8940   -3.9600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    3.3485   -2.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -6.4527    2.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -4.5198    3.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -0.4605   -4.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -2.7155    1.6840 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    3.1103   -4.8009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    5.9942   -4.0226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -5.6302   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -8.9673    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -0.2379   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.4130   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484    0.6965    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.2706    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406  -10.1737   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896  -10.1465   -3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564  -10.0212   -3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -9.9805   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255  -12.4299   -2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241  -12.3508   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013  -12.2379   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728  -12.2390   -2.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -2.1345   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -0.4508   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    0.8499   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -1.4595   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    8.1080   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    7.1950   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    7.4930   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642  -18.3160   -3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809  -18.3821   -5.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131  -18.4139   -5.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161  -14.9090   -6.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539  -16.4536   -6.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110  -16.3538   -6.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -1.4908   -5.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -2.1450   -4.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -2.3532   -4.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386  -14.3035   -3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353  -14.2386   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053  -16.1774   -5.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821  -16.1072   -4.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394  -17.4551   -4.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096  -15.9237   -3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510  -14.0798   -3.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846  -14.1551   -4.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    5.3976   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    1.5904   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -5.0735    4.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 32  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 45  1  0  0  0  0
  4  9  2  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  2  0  0  0  0
  6 33  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 13  1  0  0  0  0
  8 44  1  0  0  0  0
  9 23  1  0  0  0  0
  9 34  1  0  0  0  0
 10 32  2  0  0  0  0
 10 35  1  0  0  0  0
 11 33  2  0  0  0  0
 11 36  1  0  0  0  0
 11 44  1  0  0  0  0
 12 38  1  0  0  0  0
 12 40  2  0  0  0  0
 13 41  2  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 43  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 43  1  0  0  0  0
 27 30  1  0  0  0  0
 27 37  1  0  0  0  0
 28 39  1  0  0  0  0
 29 39  1  0  0  0  0
 30 39  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  1  0  0  0
 22 64  1  1  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 34 85  1  0  0  0  0
 38 86  1  0  0  0  0
 42 87  1  0  0  0  0
M  END
> <External_ID>
AZ1913

> <First Sample Reg. Date>
2/4/09

> <SAU Gyr IC50 (µM)>
0.00126

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
0.1577

> <Mean Human Prot binding (% free)>
2.386

> <Mean LogD>
1.747

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>
11.98; 5.47; 3.39

$$$$
AZ1912
  -OEChem-02281814153D

 88 93  0     1  0  0  0  0  0999 V2000
   -1.6552    1.6951   -8.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154    1.6584   -6.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   10.8869  -13.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   12.1643  -14.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    2.5121   -8.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    3.4110   -9.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    9.9587  -14.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    3.3508  -10.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   11.9778  -15.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    0.8408   -6.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    5.0842  -11.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    8.4814  -14.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    2.4720  -11.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895   -2.0081    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -2.2860   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    6.0204  -13.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -2.9823    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    6.4792  -13.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    0.5487   -4.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -1.2868   -5.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -0.5114   -3.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -2.2875   -4.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -3.2902    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    6.7746  -10.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -2.3186   -0.9840 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1718    6.5982  -12.8511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9842    6.3212  -11.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6268   12.9410  -16.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -3.8417    2.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    6.3056   -9.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -2.7000   -2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974    2.5087   -7.9714 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8777    4.4040  -10.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
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 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
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 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  1  0  0  0
 27 74  1  1  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 35 86  1  0  0  0  0
 40 87  1  0  0  0  0
 43 88  1  0  0  0  0
M  END
> <External_ID>
AZ1912

> <First Sample Reg. Date>
2/4/09

> <SAU Gyr IC50 (µM)>
0.00206

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.098

> <Mean Human Prot binding (% free)>
3.4

> <Mean LogD>
2.36

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1917
  -OEChem-02281814153D

 78 82  0     1  0  0  0  0  0999 V2000
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 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  1  0  0  0
 22 60  1  1  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 32 76  1  0  0  0  0
 36 77  1  0  0  0  0
 39 78  1  0  0  0  0
M  END
> <External_ID>
AZ1917

> <First Sample Reg. Date>
2/4/09

> <SAU Gyr IC50 (µM)>
0.00328

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1918
  -OEChem-02281814153D

 81 85  0     1  0  0  0  0  0999 V2000
   -3.2408    5.8109   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138    6.6888   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -3.9004   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -4.9579   -2.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    5.3948   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    4.4752   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -4.2775   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    4.7811   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704   -5.9492   -2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    7.1044   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -3.5320   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616    5.9679   -2.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -0.5462    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.5710    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050    9.3155   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8004    7.9389    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926    9.9090   -1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1559    8.5758   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    0.4319   -1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -0.6727   -0.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1028   -1.4883    0.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4321   -7.2681   -3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -1.5549   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9937   12.0586    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6039   10.1152   -1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8847   11.0446    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2284    9.5372   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2918   10.5566   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884    5.8265   -2.4217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    6.6730    0.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    3.2117   -0.8700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -5.5248   -1.8599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173    8.0015   -0.9707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
   -7.9893    9.9387   -0.6342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.3178   -0.8034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -4.0229    0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    7.0183   -2.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    5.8850   -3.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    3.4405   -2.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -2.4370   -1.8774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -4.9916   -3.9810 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    5.4713    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717    7.0294   -3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -0.0922    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -1.1074    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    0.1600   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    1.2724    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    9.2307   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    9.9931   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    8.4582    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9590    6.8939    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   10.9265   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7037    9.3253   -2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6975    7.9498   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7477    8.5951    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    1.0479   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.0033   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.1797    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -2.1816    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -7.1972   -4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -8.0055   -2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -7.7003   -3.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -2.0648   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -2.2944   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -0.9401   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0034   11.6437    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679   12.9603    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4433   12.3533    2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5243   10.9826   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2522    9.3742   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0914   10.4397   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8584   11.5148    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0610   10.1959    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3605    8.6744   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7837    9.1606   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1568   11.4126   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -6.0515   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -2.0059   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    6.6967   -3.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 31  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 42  1  0  0  0  0
  4  9  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  2  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  0  0  0  0
  9 23  1  0  0  0  0
  9 33  1  0  0  0  0
 10 31  2  0  0  0  0
 10 34  1  0  0  0  0
 11 32  2  0  0  0  0
 11 35  1  0  0  0  0
 11 41  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  2  0  0  0  0
 13 39  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 36  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 37  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 36  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  1  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 33 79  1  0  0  0  0
 37 80  1  0  0  0  0
 40 81  1  0  0  0  0
M  END
> <External_ID>
AZ1918

> <First Sample Reg. Date>
2/4/09

> <SAU Gyr IC50 (µM)>
0.00462

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1919
  -OEChem-02281814153D

 82 86  0     1  0  0  0  0  0999 V2000
   -1.3150   -6.5694   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -7.2334   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    3.5860   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    4.8101   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -5.7558    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -4.5220    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    3.8908   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -4.2611    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    5.8256   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -8.0467   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    2.9726   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -5.0559    2.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    0.9612    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.0615    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334  -10.2494   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -9.7422   -2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653  -11.1878   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085  -10.6960   -3.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.1951   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.1665   -0.2537 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1891   -0.1700   -0.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5025    7.2920   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -2.1322   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351  -14.5490   -3.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811  -14.6047   -5.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387  -12.7013   -3.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.6146   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764  -13.7066   -4.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -6.0734   -0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -7.7292   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -3.5152    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    5.2551   -1.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -9.2344   -1.8277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8381  -11.7661   -3.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.1315   -0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    2.9887   -2.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -6.2096    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -4.4378    4.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.6903   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -2.6954    2.4542 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    2.0309   -0.8902 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    4.9865   -0.7636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -6.3252   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -7.4790   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    1.9126    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    0.6254    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.2477    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.3448    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -9.7715   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482  -10.8271   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536  -10.2620   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -8.9098   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341  -11.9849   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713  -10.6389   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650  -10.1315   -4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122  -11.1247   -4.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.8979   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -2.1708   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.5956   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -0.0256   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    7.6503   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    7.8174   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469    7.6253   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757   -1.3147    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -2.6399    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -2.8671   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212  -15.1650   -2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231  -15.2224   -4.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708  -13.9105   -2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537  -15.2222   -5.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634  -15.2780   -6.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539  -14.0057   -6.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666  -12.1257   -4.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920  -13.2297   -3.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805   -2.4371   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -1.1070   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218  -13.1235   -5.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    5.7629   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    2.1325    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -4.9767    4.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 31  2  0  0  0  0
  2 10  2  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 43  1  0  0  0  0
  4  9  2  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  2  0  0  0  0
  6  8  2  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 42  1  0  0  0  0
  9 23  1  0  0  0  0
  9 33  1  0  0  0  0
 10 31  1  0  0  0  0
 10 34  1  0  0  0  0
 11 32  2  0  0  0  0
 11 35  1  0  0  0  0
 11 42  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  2  0  0  0  0
 13 39  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 36  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 41  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  1  0  0  0  0
 27 36  1  0  0  0  0
 28 41  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  1  0  0  0
 22 62  1  1  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  0  0  0  0
 33 80  1  0  0  0  0
 37 81  1  0  0  0  0
 40 82  1  0  0  0  0
M  END
> <External_ID>
AZ1919

> <First Sample Reg. Date>
2/4/09

> <SAU Gyr IC50 (µM)>
0.00164

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1920
  -OEChem-02281814153D

 85 89  0     1  0  0  0  0  0999 V2000
   -1.3150   -6.5694   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -7.2334   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    3.5860   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    4.8101   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -5.7558    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -4.5220    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    3.8908   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -4.2611    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    5.8256   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -8.0467   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    2.9726   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -5.0559    2.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    0.9612    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.0615    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334  -10.2494   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -9.7422   -2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653  -11.1878   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085  -10.6960   -3.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.1951   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.1665   -0.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1891   -0.1700   -0.8625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5025    7.2920   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214  -14.6292   -2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160  -14.2498   -5.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -2.1322   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607  -13.8254   -3.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535  -13.2791   -4.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.6146   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387  -12.7013   -3.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -6.0734   -0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -7.7292   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -3.5152    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    5.2551   -1.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -9.2344   -1.8277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8381  -11.7661   -3.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.1315   -0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    2.9887   -2.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -6.2096    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -4.4378    4.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.6903   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -2.6954    2.4542 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    2.0309   -0.8902 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    4.9865   -0.7636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -6.3252   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -7.4790   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    1.9126    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    0.6254    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.2477    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.3448    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -9.7715   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482  -10.8271   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536  -10.2620   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -8.9098   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341  -11.9849   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713  -10.6389   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650  -10.1315   -4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122  -11.1247   -4.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.8979   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -2.1708   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.5956   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -0.0256   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    7.6503   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    7.8174   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469    7.6253   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877  -15.0855   -2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879  -13.9951   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088  -15.4340   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277  -13.7620   -6.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978  -14.6450   -6.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396  -15.0977   -5.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757   -1.3147    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -2.6399    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -2.8671   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651  -13.3944   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345  -14.5074   -3.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508  -13.8123   -4.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811  -12.4710   -5.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805   -2.4371   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -1.1070   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340  -12.1626   -4.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    5.7629   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    2.1325    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -4.9767    4.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 32  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 44  1  0  0  0  0
  4  9  2  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  2  0  0  0  0
  6 33  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 13  1  0  0  0  0
  8 43  1  0  0  0  0
  9 23  1  0  0  0  0
  9 34  1  0  0  0  0
 10 32  2  0  0  0  0
 10 35  1  0  0  0  0
 11 33  2  0  0  0  0
 11 36  1  0  0  0  0
 11 43  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  2  0  0  0  0
 13 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 42  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
 29 42  1  0  0  0  0
 30 37  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  1  0  0  0
 22 63  1  1  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 82  1  0  0  0  0
 34 83  1  0  0  0  0
 38 84  1  0  0  0  0
 41 85  1  0  0  0  0
M  END
> <External_ID>
AZ1920

> <First Sample Reg. Date>
2/4/09

> <SAU Gyr IC50 (µM)>
0.00154

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1921
  -OEChem-02281814153D

 76 80  0     1  0  0  0  0  0999 V2000
   -1.3150   -6.5694   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -7.2334   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    3.5860   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    4.8101   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -5.7558    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -4.5220    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 22  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 27  1  0  0  0  0
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  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  1  0  0  0
 22 60  1  1  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 31 74  1  0  0  0  0
 35 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <External_ID>
AZ1921

> <First Sample Reg. Date>
2/4/09

> <SAU Gyr IC50 (µM)>
0.00136

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.098

> <Mean Human Prot binding (% free)>
1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1924
  -OEChem-02281814153D

 64 67  0     1  0  0  0  0  0999 V2000
    1.1441    5.6914   -3.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    6.5864   -5.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8559   -2.1193    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    4.8089   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6115    6.9553   -5.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 27 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
> <External_ID>
AZ1924

> <First Sample Reg. Date>
2/12/09

> <SAU Gyr IC50 (µM)>
0.00314

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1923
  -OEChem-02281814153D

 78 82  0     1  0  0  0  0  0999 V2000
    1.5295   -2.5113   -7.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.6737   -6.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -7.6997  -17.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -8.2504  -19.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.4605   -8.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -1.3125   -9.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -6.8262  -17.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -0.2073  -10.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -7.6965  -19.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -1.7248   -5.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -1.9152  -11.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -5.9915  -16.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    0.9728   -9.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586   -2.8958  -15.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234   -1.9793  -14.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    0.1508    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291    1.9808   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -0.8454    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9842   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -3.9762  -12.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -4.2254  -15.1185 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6109   -4.9041  -13.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1100   -7.8956  -21.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    2.3315    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -6.2989  -12.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -1.1953   -1.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -0.8585   -3.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.5227   -7.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -2.6624   -6.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508   -2.2927  -10.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -6.8320  -19.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -2.6694  -12.7729 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1503    1.3811    1.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -0.2449   -1.2125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -1.8072   -4.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -5.0885  -16.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -6.1517  -16.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    1.2429   -8.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    1.8569  -10.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -5.2638  -13.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -0.3930  -11.7572 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -8.0626  -16.6300 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -9.3863  -19.7773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -3.2715   -7.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.0859   -5.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -2.3910  -16.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -3.0739  -15.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -1.0784  -14.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -1.6561  -14.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.3711    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.3225    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    2.8612    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    2.3188   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -1.1837    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -1.7257   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199    1.4576   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    0.7629   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -3.8257  -12.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -4.4439  -11.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -4.0349  -15.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -5.8313  -13.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -8.7150  -21.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -6.9888  -21.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -8.1408  -22.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    3.2425    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    1.8939    2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    2.5943    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -6.5510  -12.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -7.1777  -13.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -5.9513  -11.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -1.1933   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -2.1851   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -0.8729   -3.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.1321   -3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -6.2821  -19.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -2.5860   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -5.0575  -16.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818    2.6717   -9.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  2  0  0  0  0
  2 10  2  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 42  1  0  0  0  0
  4  9  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 29  1  0  0  0  0
 10 35  1  0  0  0  0
 11 30  2  0  0  0  0
 11 32  1  0  0  0  0
 11 41  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  2  0  0  0  0
 13 38  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 40  1  0  0  0  0
 24 33  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 27 35  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  1  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 31 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 39 78  1  0  0  0  0
M  END
> <External_ID>
AZ1923

> <First Sample Reg. Date>
2/12/09

> <SAU Gyr IC50 (µM)>
0.00115

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
0.25

> <Sau516  MIC (µM)>
<0.3395

> <Mean Human Prot binding (% free)>
2.7

> <Mean LogD>
1.997

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>
11.51; 7.23; 5.26; 2.74

$$$$
AZ1922
  -OEChem-02281814153D

 84 89  0     1  0  0  0  0  0999 V2000
   -8.1415   -5.8877   -3.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273   -5.1215   -5.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9300  -17.6940   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1298  -19.0590   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9368   -6.6557   -4.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6351   -7.8955   -4.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0385  -17.0020   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4666   -8.1304   -5.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3544  -19.1597    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325   -4.3531   -4.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2384   -9.9459   -4.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3301  -15.5483   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8294   -7.2993   -6.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275    3.8752   -3.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    2.4050   -3.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3263  -13.4216   -3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5856  -11.9408   -3.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5417   -2.6073   -2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -2.1937   -5.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590   -1.4279   -2.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7924   -1.0059   -4.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5617  -11.3274   -2.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9043    4.2328   -3.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5985  -13.6172   -1.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2974  -12.8080   -1.9379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8659    1.9517   -3.8553 C   0  0  3  0  0  0  0  0  0  0  0  0
  -10.0759  -20.3254    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387  -13.5258   -3.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2731    0.7164   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0518  -12.9641   -2.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0759   -6.2866   -5.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4932   -4.7225   -3.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5033   -8.9352   -3.7328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8979  -17.9032    0.2398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237   -3.1649   -3.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3424  -11.1689   -3.4664 N   0  0  3  0  0  0  0  0  0  0  0  0
   -6.4114   -0.4196   -3.4000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3536  -15.0171   -1.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5100  -14.9043    0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4370   -6.1295   -7.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160    3.0550   -3.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6945   -7.9008   -7.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917  -13.3157   -2.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1137   -9.7149   -5.5985 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5633  -17.0439   -1.5504 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514  -20.3352   -0.7720 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.8308   -6.1740   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7375   -4.8342   -5.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322    4.4727   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874    4.0186   -4.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    1.8694   -4.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    2.2769   -2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2801  -13.9633   -3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7342  -13.8496   -4.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0217  -11.8400   -4.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3178  -11.5492   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044   -2.2566   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6215   -3.3769   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2367   -2.6605   -5.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -1.8291   -5.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4786   -1.8070   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1593   -0.9877   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7399   -0.2506   -5.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8277   -1.3654   -4.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1113  -10.8732   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022  -10.8040   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    4.5061   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3622    5.0547   -3.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2478  -13.2739   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8051  -12.9103   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040    1.7604   -4.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8187  -20.4907    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1705  -20.2019    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8415  -21.2527    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123  -14.6160   -3.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959  -13.1154   -4.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977  -13.2495   -3.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3025    0.4336   -3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1985    0.8948   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734  -11.8735   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940  -13.3758   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7957  -17.6760    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1329  -15.6014   -2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9495   -7.3377   -8.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 32  2  0  0  0  0
  2 10  2  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 45  1  0  0  0  0
  4  9  2  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  2  0  0  0  0
  6  8  2  0  0  0  0
  6 33  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 13  1  0  0  0  0
  8 44  1  0  0  0  0
  9 27  1  0  0  0  0
  9 34  1  0  0  0  0
 10 32  1  0  0  0  0
 10 35  1  0  0  0  0
 11 33  2  0  0  0  0
 11 36  1  0  0  0  0
 11 44  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  2  0  0  0  0
 13 40  2  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 41  1  0  0  0  0
 28 30  1  0  0  0  0
 29 37  1  0  0  0  0
 30 43  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  1  0  0  0
 25 70  1  1  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 34 82  1  0  0  0  0
 38 83  1  0  0  0  0
 42 84  1  0  0  0  0
M  END
> <External_ID>
AZ1922

> <First Sample Reg. Date>
2/4/09

> <SAU Gyr IC50 (µM)>
0.00119

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1925
  -OEChem-02281814153D

 72 76  0     1  0  0  0  0  0999 V2000
   -3.2408    5.8109   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138    6.6888   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -3.9004   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -4.9579   -2.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    5.3948   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    4.4752   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -4.2775   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    4.7811   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704   -5.9492   -2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    7.1044   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -3.5320   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616    5.9679   -2.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -0.5462    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.5710    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050    9.3155   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8004    7.9389    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926    9.9090   -1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1559    8.5758   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    0.4319   -1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -0.6727   -0.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1028   -1.4883    0.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4321   -7.2681   -3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -1.5549   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1394   11.9578   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2918   10.5566   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884    5.8265   -2.4217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    6.6730    0.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    3.2117   -0.8700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -5.5248   -1.8599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173    8.0015   -0.9707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
   -7.9893    9.9387   -0.6342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.3178   -0.8034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -4.0229    0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    7.0183   -2.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    5.8850   -3.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    3.4405   -2.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -2.4370   -1.8774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -4.9916   -3.9810 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    5.4713    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717    7.0294   -3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -0.0922    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -1.1074    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    0.1600   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    1.2724    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    9.2307   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    9.9931   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    8.4582    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9590    6.8939    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   10.9265   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7037    9.3253   -2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6975    7.9498   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7477    8.5951    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    1.0479   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.0033   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.1797    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -2.1816    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -7.1972   -4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -8.0055   -2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -7.7003   -3.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -2.0648   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -2.2944   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -0.9401   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6160   12.5732   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5889   11.9849   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1277   12.4015   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8152    9.9478   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8554   10.5301    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -6.0515   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -2.0059   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    6.6967   -3.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 28  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 39  1  0  0  0  0
  4  9  2  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  2  0  0  0  0
 10 31  1  0  0  0  0
 11 29  2  0  0  0  0
 11 32  1  0  0  0  0
 11 38  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  2  0  0  0  0
 13 36  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 34  1  0  0  0  0
 25 26  1  0  0  0  0
 26 33  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  1  0  0  0
 22 58  1  1  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 30 70  1  0  0  0  0
 34 71  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <External_ID>
AZ1925

> <First Sample Reg. Date>
2/12/09

> <SAU Gyr IC50 (µM)>
0.00263

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1926
  -OEChem-02281814153D

 73 77  0     1  0  0  0  0  0999 V2000
    5.7185   -2.0186    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3326   -3.2212    3.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -1.5948   -4.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -2.2909   -6.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767   -2.7434    1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -2.8804    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -0.8800   -4.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -4.0990    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -1.9801   -6.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -2.4970    2.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -2.1683    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    0.0127   -3.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -5.4241    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    0.8098   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    0.1378    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7701   -1.8068    4.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6885   -2.2706    2.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101   -2.2519    5.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9982   -2.7017    3.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -1.8494    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568   -0.7600   -0.6207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8960    0.1483   -1.5241 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0025   -2.4090   -8.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380   -1.3852   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4932   -2.3577    4.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6197   -1.6134    4.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668   -3.3575    3.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844   -1.8827    1.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -1.7721    1.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -1.1215   -6.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668   -2.4056    3.3466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -1.3122    0.4812 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.2136   -1.9779    4.3319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -0.5833   -2.6512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    1.1929   -4.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -5.7489    1.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -6.3907    0.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8581   -1.9587    4.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -3.8597    0.5856 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -1.6443   -3.7457 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -3.3194   -6.7219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -1.5199    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550   -3.7190    4.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    1.8619   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.8094   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.4071    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    0.5067    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621   -2.1052    5.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7405   -0.7088    4.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7650   -1.2258    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190   -2.8915    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2663   -1.7090    6.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -3.3219    5.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9823   -3.7861    3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8193   -2.4961    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -2.2425    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -2.6980   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -0.1281    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.9281   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.3256   -8.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -1.6353   -8.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -2.6143   -8.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706   -2.0216   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -0.6005   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -1.9832   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114   -3.4411    4.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4636   -2.0993    5.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4789   -0.5337    4.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6693   -1.8602    3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -0.7261   -6.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -1.5801   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -7.3058    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5479   -1.4639    4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  2  0  0  0  0
  2 10  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 40  1  0  0  0  0
  4  9  2  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 31  1  0  0  0  0
 11 29  2  0  0  0  0
 11 32  1  0  0  0  0
 11 39  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  2  0  0  0  0
 13 36  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 38  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  1  0  0  0
 22 59  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 30 70  1  0  0  0  0
 34 71  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
M  END
> <External_ID>
AZ1926

> <First Sample Reg. Date>
2/12/09

> <SAU Gyr IC50 (µM)>
0.00296

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1928
  -OEChem-02281814153D

 81 85  0     1  0  0  0  0  0999 V2000
    1.5295   -2.5113   -7.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.6737   -6.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -7.6997  -17.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -8.2504  -19.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.4605   -8.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -1.3125   -9.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -6.8262  -17.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -0.2073  -10.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -7.6965  -19.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -1.7248   -5.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -1.9152  -11.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -5.9915  -16.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    0.9728   -9.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586   -2.8958  -15.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234   -1.9793  -14.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    0.1508    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291    1.9808   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -0.8454    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9842   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -3.9762  -12.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -4.2254  -15.1185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6109   -4.9041  -13.7777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1100   -7.8956  -21.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -6.6388  -12.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    2.3315    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -1.1953   -1.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -0.8585   -3.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -6.2989  -12.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.5227   -7.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -2.6624   -6.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508   -2.2927  -10.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -6.8320  -19.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -2.6694  -12.7729 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1503    1.3811    1.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -0.2449   -1.2125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -1.8072   -4.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -5.0885  -16.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -6.1517  -16.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    1.2429   -8.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    1.8569  -10.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -5.2638  -13.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -0.3930  -11.7572 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -8.0626  -16.6300 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -9.3863  -19.7773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -3.2715   -7.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.0859   -5.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -2.3910  -16.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -3.0739  -15.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -1.0784  -14.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -1.6561  -14.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.3711    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.3225    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    2.8612    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    2.3188   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -1.1837    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -1.7257   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199    1.4576   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    0.7629   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -3.8257  -12.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -4.4439  -11.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -4.0349  -15.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -5.8313  -13.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -8.7150  -21.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -6.9888  -21.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -8.1408  -22.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -6.9844  -13.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -5.7650  -12.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886   -7.4208  -12.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    3.2425    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    1.8939    2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    2.5943    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -1.1933   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -2.1851   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -0.8729   -3.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.1321   -3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -5.9540  -11.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -7.1728  -13.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -6.2821  -19.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -2.5860   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -5.0575  -16.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818    2.6717   -9.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 30  2  0  0  0  0
  2 10  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 43  1  0  0  0  0
  4  9  2  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  2  0  0  0  0
  6  8  2  0  0  0  0
  6 31  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 42  1  0  0  0  0
  9 23  1  0  0  0  0
  9 32  1  0  0  0  0
 10 30  1  0  0  0  0
 10 36  1  0  0  0  0
 11 31  2  0  0  0  0
 11 33  1  0  0  0  0
 11 42  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  2  0  0  0  0
 13 39  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 41  1  0  0  0  0
 24 28  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 41  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  1  0  0  0
 22 62  1  1  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 32 78  1  0  0  0  0
 36 79  1  0  0  0  0
 37 80  1  0  0  0  0
 40 81  1  0  0  0  0
M  END
> <External_ID>
AZ1928

> <First Sample Reg. Date>
2/12/09

> <SAU Gyr IC50 (µM)>
0.00112

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2

> <Mean Human Prot binding (% free)>
2.6

> <Mean LogD>
2.27

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1927
  -OEChem-02281814153D

 80 85  0     1  0  0  0  0  0999 V2000
   -5.9760   -9.0770   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805   -7.9478   -2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2733  -13.2163   -9.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2870  -13.4189  -10.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -9.7904   -2.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4756  -11.1660   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8390  -14.3292   -8.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803  -12.1880   -2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8609  -14.6494  -10.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -7.2340   -1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6867  -12.8415   -3.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0637  -14.6196   -7.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652  -12.1705   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -0.6331    1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -1.6138    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1864  -13.6963   -4.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9478  -12.7990   -4.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172   -5.5657   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -4.9684   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -4.1013   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916   -3.5238   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4863  -14.7968   -4.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.5090    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7226  -15.7112   -4.5296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9785  -14.9721   -5.0265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1088   -1.4463   -0.1075 C   0  0  3  0  0  0  0  0  0  0  0  0
  -11.1341  -15.3751  -12.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4509  -16.9955   -5.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -1.8093   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -9.2388   -2.8276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -7.7858   -1.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6838  -11.5387   -3.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1928  -15.1935   -9.6723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310   -5.8974   -1.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7571  -13.5620   -3.7886 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.7339   -3.2071   -0.6519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9263  -14.6757   -6.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2085  -14.8102   -6.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392  -11.1625   -1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.0633   -0.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861  -13.4121   -1.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694  -13.6809   -2.7619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6643  -11.8428   -8.4483 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.7016  -12.3362  -11.8293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324   -9.5095   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -7.5141   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -0.3265    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -1.0699    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -2.6403    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -1.3103    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4318  -13.9793   -3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0408  -13.1267   -4.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7840  -12.3548   -5.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1247  -11.9739   -3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -6.2068   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -5.7528    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6933   -5.0864   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3134   -5.1950   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -3.8697   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -3.9634   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -3.3676   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7904   -2.8597   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6463  -15.3349   -4.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1854  -14.5470   -5.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.2112    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    1.0617    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9109  -16.0042   -3.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8514  -15.6231   -4.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -2.0430   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2810  -16.0129  -12.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0240  -16.0224  -12.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3330  -14.6878  -12.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2583  -16.7537   -6.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3155  -17.6531   -5.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5835  -17.5035   -4.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -1.6711   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -1.1881   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6323  -16.0942   -9.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0066  -14.5692   -6.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816  -13.4109   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 31  2  0  0  0  0
  2 10  2  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 43  1  0  0  0  0
  4  9  2  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  2  0  0  0  0
  6  8  2  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 42  1  0  0  0  0
  9 27  1  0  0  0  0
  9 33  1  0  0  0  0
 10 31  1  0  0  0  0
 10 34  1  0  0  0  0
 11 32  2  0  0  0  0
 11 35  1  0  0  0  0
 11 42  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  2  0  0  0  0
 13 39  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 36  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 37  1  0  0  0  0
 26 29  1  0  0  0  0
 26 40  1  0  0  0  0
 29 36  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  1  0  0  0
 25 68  1  1  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 33 78  1  0  0  0  0
 37 79  1  0  0  0  0
 41 80  1  0  0  0  0
M  END
> <External_ID>
AZ1927

> <First Sample Reg. Date>
2/12/09

> <SAU Gyr IC50 (µM)>
0.00405

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1931
  -OEChem-02281814153D

 71 75  0     1  0  0  0  0  0999 V2000
   -0.3780   -3.9983    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -5.2359    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9413   -4.1327    4.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8545   -3.2340    4.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -4.7185    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537   -4.8322   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6765   -5.0235    3.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -4.3955   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1201   -3.6030    4.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -4.5151    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -5.3819   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -4.6990    4.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2032   -6.1624    2.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -3.7747   -2.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -5.6865    5.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879   -6.8613    5.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5332   -7.4301    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -6.8165    3.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613   -6.4494    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4393   -5.2758   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6091   -6.2732   -0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8363   -6.8296    0.8302 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4452   -3.0341    4.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8736   -5.6489   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475   -4.8736    2.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -5.0893    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -5.3506   -0.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -3.8833    2.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -5.3977    0.3652 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9997   -4.6921    3.7510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321   -5.8775   -0.0456 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4426   -5.4103    3.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -4.4455    1.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3604   -5.8364    1.7397 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -3.5157    4.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5867   -7.2984    3.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -3.4929   -2.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -3.4853   -3.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -4.7021   -1.9750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2473   -4.1029    4.5475 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.4548   -1.9391    6.0039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   -3.4859    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -5.7480   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -5.2571    6.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -5.9730    5.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390   -6.6955    5.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -7.8169    5.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2830   -8.3154    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6640   -7.7726    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   -7.1940    3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -7.3553    3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022   -5.6409    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   -6.9820    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512   -4.9906   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6880   -4.3560   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3368   -7.1245   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5968   -7.6188    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7271   -2.2567    4.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2374   -3.8021    4.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4715   -2.5773    5.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1815   -4.7989   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6737   -6.3860   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6754   -5.3127   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862   -3.8092    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -5.3789    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -4.6724    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -6.1539    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7693   -5.1773    3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565   -3.9167    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1368   -4.8663    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -3.0588   -4.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  2  0  0  0  0
  2 10  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 40  1  0  0  0  0
  4  9  2  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 39  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 33  1  0  0  0  0
 11 29  2  0  0  0  0
 11 31  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 35  2  0  0  0  0
 13 34  1  0  0  0  0
 13 36  2  0  0  0  0
 14 37  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  1  0  0  0
 22 57  1  1  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 30 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 38 71  1  0  0  0  0
M  END
> <External_ID>
AZ1931

> <First Sample Reg. Date>
2/18/09

> <SAU Gyr IC50 (µM)>
0.00576

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1933
  -OEChem-02281814153D

 68 71  0     1  0  0  0  0  0999 V2000
   -3.2482    5.8079   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    8.0131    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -3.1334    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -4.1265    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    5.8222   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    4.6549   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -3.7376    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    4.6216   -2.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116   -5.3073    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    7.9991    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -3.1416    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    5.6273   -3.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.2802    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    0.8977    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.1892   -1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -0.9822   -1.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0915   -1.4615    0.1585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9181   -6.6594    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -2.1150   -2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732   12.7356    3.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   13.9249    1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   10.3899    1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   11.5303    1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    6.9249   -0.4432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199    6.8962    0.5036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    3.4834   -0.3810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -5.0590    0.6036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5706    9.1837    1.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930   -2.1235    0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683   12.7473    1.9210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -3.5808    1.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    6.8001   -3.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    5.2036   -4.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    3.0659   -2.7335 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -1.4966    1.3892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -3.8964    0.8334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    4.9273   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    8.8942    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.0594    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.5944    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    0.6421    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    1.7454    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    0.5609   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -0.1388   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -0.6128   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -2.2128    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466   -6.7991   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -7.4484    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920   -6.8551    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -2.5130   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -2.9096   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -1.7375   -3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   11.8640    3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   12.6935    4.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   13.6401    3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   13.9436    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   14.8417    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   13.8952    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   10.1701    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   10.6479    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   11.7388    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852   11.2908    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -5.7458    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    9.1483    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.8562   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    5.8884   -5.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 26  2  0  0  0  0
  2 10  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 37  1  0  0  0  0
  4  9  2  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 26  1  0  0  0  0
 10 30  1  0  0  0  0
 11 27  2  0  0  0  0
 11 29  1  0  0  0  0
 11 36  1  0  0  0  0
 12 31  1  0  0  0  0
 12 33  2  0  0  0  0
 13 34  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 32  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  1  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 28 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <External_ID>
AZ1933

> <First Sample Reg. Date>
2/18/09

> <SAU Gyr IC50 (µM)>
0.0041

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
1.9

> <Mean LogD>
1.77

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1932
  -OEChem-02281814153D

 73 77  0     1  0  0  0  0  0999 V2000
   -1.7220   -1.1348   -4.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -2.5562   -5.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5988    2.3420   -7.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6213    3.1674   -6.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.9379   -5.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    0.0368   -6.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5654    2.5503   -8.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247    1.0983   -7.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1819    3.8548   -7.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -2.7527   -3.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    0.9576   -8.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6789    1.9318   -9.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    1.4869   -6.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893    0.2426  -10.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217    0.2342   -8.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621   -7.4897   -1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -5.4918   -2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    2.5614   -9.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   -8.2939   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -6.3432   -2.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1060    2.5703  -10.6714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3353    1.6515  -10.5474 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2764    4.8440   -7.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822    4.0004  -11.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -5.5023   -2.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -4.5152   -3.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -1.6452   -6.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -2.0455   -3.7109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -0.0453   -7.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5323    3.4715   -9.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099    1.1858   -9.0122 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8558   -6.2950   -2.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -3.7281   -3.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3219    2.1646   -9.6246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1785    1.2825  -10.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    0.9013   -5.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -7.4899   -1.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    2.6203   -7.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    2.0373   -8.3239 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6017    1.2910   -6.5060 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -11.0705    3.2826   -5.2351 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -0.5726   -4.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -3.1193   -5.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118   -0.1913  -10.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598   -0.4063   -9.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254    0.4918   -8.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -0.7827   -8.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -8.1195   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -7.1978   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605   -5.1188   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894   -4.6347   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448    3.1444   -9.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    3.0437   -8.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698   -9.1510   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806   -8.6813   -2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914   -6.6648   -3.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036   -5.7644   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    2.1668  -11.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8407    1.5985  -11.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8904    5.8695   -7.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8304    4.8048   -8.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0234    4.6713   -7.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042    4.4418  -10.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328    3.9909  -12.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804    4.5973  -11.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -6.2019   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -4.9671   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -3.8212   -3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -5.0288   -4.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7360    3.8150  -10.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -3.8534   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9875    2.7647   -8.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    2.8955   -7.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  2  0  0  0  0
  2 10  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 40  1  0  0  0  0
  4  9  2  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 33  1  0  0  0  0
 11 29  2  0  0  0  0
 11 31  1  0  0  0  0
 11 39  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  2  0  0  0  0
 13 36  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 37  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  1  0  0  0
 22 59  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 30 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 38 73  1  0  0  0  0
M  END
> <External_ID>
AZ1932

> <First Sample Reg. Date>
2/18/09

> <SAU Gyr IC50 (µM)>
0.00679

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1937
  -OEChem-02281814153D

 47 50  0     0  0  0  0  0  0999 V2000
   -1.9185    1.4061    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    0.0234   -2.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -2.1480    2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.0593    2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.5877   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -1.0976    4.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    1.1746   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.4476   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -1.0786    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -1.0316    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.1654    3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.4439   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.2909   -4.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.4442    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -1.0401   -2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -3.2678    4.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.0216   -5.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -0.2092   -7.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.9743   -6.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    0.2409    2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.0412    3.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.6201   -1.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.3402    1.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.9360   -3.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.1285    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.6508   -5.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -4.2583    3.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.3864   -6.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -3.1081    5.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    1.1083    3.1967 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.0049    3.1187 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.3895    4.0503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    2.1631    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.5363   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -2.9701    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    0.8048    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.0543   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -1.0551    5.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    1.6586   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.0322   -7.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -0.5513   -6.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    0.0586   -8.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    1.7922   -6.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    1.3243   -7.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.2827   -4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.8735   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -3.8483    6.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  2  0  0  0  0
  6 11  1  0  0  0  0
  6 21  2  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  2  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 27  2  0  0  0  0
 16 29  1  0  0  0  0
 17 26  1  0  0  0  0
 17 28  2  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 23 25  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <External_ID>
AZ1937

> <First Sample Reg. Date>
3/25/09

> <SAU Gyr IC50 (µM)>
0.0048

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
>25

> <Mean Human Prot binding (% free)>
11.6

> <Mean LogD>
-0.99

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1929
  -OEChem-02281814153D

 89 94  0     1  0  0  0  0  0999 V2000
    8.5537    1.9108   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517   -0.7001   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054    8.5205   -5.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0713    9.3710   -5.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7950    1.4581   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8644    2.3673   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0068    9.3185   -4.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4869    2.4373    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6917   10.6629   -5.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8101   -0.2474   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3086    3.9547   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6810    8.9248   -4.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660    1.7043    2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -4.0802   -3.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -2.9084   -4.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -4.5708   -2.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -3.2481   -3.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -4.9132   -2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7159    7.3346   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5879    6.1024   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0148   -2.1925   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163   -0.8082   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -3.3909   -2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -2.0513   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8752    5.0574   -2.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -3.7336   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4932    7.5580   -2.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9850    6.2682   -3.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3937   11.9485   -5.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    5.8177   -6.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -4.1177   -1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    5.5710   -5.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0664    0.1446   -0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5389    1.0662   -1.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3340    3.2369   -1.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4352   10.6189   -4.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8113   -1.1917   -1.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0111    4.9330   -1.4380 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6878   -2.9606   -2.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7023    8.0526   -3.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6624    9.3612   -4.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4136    0.8052    2.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0678    3.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    6.4596   -4.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7128    3.6359    0.8943 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9792    6.8239   -5.4455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.5474    8.8801   -6.3688 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3231    2.9645   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808   -1.7540   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -3.7797   -4.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -4.9030   -4.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -2.6263   -5.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497   -2.0372   -3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -3.7964   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -5.4529   -2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -4.0219   -4.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642   -2.3629   -3.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -5.2030   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -5.7862   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7513    7.2137   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1887    8.2213   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5984    6.3024   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6529    5.9145    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0539   -2.5445   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8245   -1.7422   -3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -0.2000   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -0.1998   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -4.0601   -3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -3.9377   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -2.5609   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -1.7250   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    4.1494   -3.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8543    5.2060   -3.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.9079   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7439    8.3490   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    6.0577   -2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1730   12.3850   -6.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1062   12.6892   -4.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4886   11.8369   -5.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5619    6.8440   -6.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8503    5.6419   -7.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677    5.1283   -7.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423   -4.9116   -2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -4.4439   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2524    4.5429   -4.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9637    5.7479   -4.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9057   11.4225   -4.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5844    7.6850   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9599    1.5687    3.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 34  2  0  0  0  0
  2 10  2  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 46  1  0  0  0  0
  4  9  2  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  2  0  0  0  0
  6  8  2  0  0  0  0
  6 35  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 45  1  0  0  0  0
  9 29  1  0  0  0  0
  9 36  1  0  0  0  0
 10 34  1  0  0  0  0
 10 37  1  0  0  0  0
 11 35  2  0  0  0  0
 11 38  1  0  0  0  0
 11 45  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  2  0  0  0  0
 13 42  2  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
 24 39  1  0  0  0  0
 25 28  1  0  0  0  0
 25 38  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 44  1  0  0  0  0
 30 32  1  0  0  0  0
 31 39  1  0  0  0  0
 32 44  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  1  0  0  0
 28 76  1  1  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 36 87  1  0  0  0  0
 40 88  1  0  0  0  0
 43 89  1  0  0  0  0
M  END
> <External_ID>
AZ1929

> <First Sample Reg. Date>
2/12/09

> <SAU Gyr IC50 (µM)>
0.00266

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1930
  -OEChem-02281814153D

 90 94  0     1  0  0  0  0  0999 V2000
   -2.3122   -6.3663   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -8.2303   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    3.6349   -3.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    4.9693   -3.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -6.0544   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -4.7181    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    3.6741   -3.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -4.3992    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    5.7834   -3.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -8.5425   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -2.5604    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    2.5511   -3.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -5.2169    2.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    0.4529   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -0.0730    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433  -10.4835   -2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243  -10.3709   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531  -12.0098   -2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539  -11.9004   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -1.1699   -1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.6239   -2.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1050   -0.6679   -2.7871 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8068    7.2486   -3.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524  -17.9868   -4.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477  -15.9966   -5.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -1.4037   -6.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472  -13.9302   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168  -16.4992   -4.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070  -16.3681   -4.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492  -14.4583   -3.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -1.6827   -4.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -6.9807    0.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -7.6160   -1.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -3.6649   -0.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    4.9852   -3.6411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -9.8650   -1.7974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -1.3059   -0.4765 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7805  -12.4693   -2.9642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    1.7684   -2.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266  -15.8940   -3.9600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    2.3644   -4.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -6.4527    2.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -4.5198    3.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -0.4605   -4.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -2.7155    1.6840 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    2.2475   -2.9557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    5.4682   -3.0474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -5.6302   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -8.9673    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -0.2379   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.4130   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484    0.6965    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.2706    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406  -10.1737   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896  -10.1465   -3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564  -10.0212   -3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -9.9805   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255  -12.4299   -2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241  -12.3508   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013  -12.2379   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728  -12.2390   -2.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -2.1345   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -0.4508   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    0.8499   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -1.4595   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    7.5547   -4.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    7.6290   -3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    7.7789   -3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642  -18.3160   -3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809  -18.3821   -5.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131  -18.4139   -5.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161  -14.9090   -6.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539  -16.4536   -6.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110  -16.3538   -6.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   -0.7288   -6.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -0.9518   -6.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -2.3342   -6.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386  -14.3035   -3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353  -14.2386   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053  -16.1774   -5.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821  -16.1072   -4.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394  -17.4551   -4.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096  -15.9237   -3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510  -14.0798   -3.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846  -14.1551   -4.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -2.3582   -4.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -2.1334   -4.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    5.3135   -3.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    1.9475   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -5.0735    4.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 33  1  0  0  0  0
  2 10  1  0  0  0  0
  2 32  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 46  1  0  0  0  0
  4  9  2  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  2  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 45  1  0  0  0  0
  9 23  1  0  0  0  0
  9 35  1  0  0  0  0
 10 33  2  0  0  0  0
 10 36  1  0  0  0  0
 11 34  2  0  0  0  0
 11 37  1  0  0  0  0
 11 45  1  0  0  0  0
 12 39  1  0  0  0  0
 12 41  2  0  0  0  0
 13 42  2  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 38  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 44  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 27 38  1  0  0  0  0
 28 40  1  0  0  0  0
 29 40  1  0  0  0  0
 30 40  1  0  0  0  0
 31 44  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  1  0  0  0
 22 65  1  1  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 35 88  1  0  0  0  0
 39 89  1  0  0  0  0
 43 90  1  0  0  0  0
M  END
> <External_ID>
AZ1930

> <First Sample Reg. Date>
2/12/09

> <SAU Gyr IC50 (µM)>
0.00109

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.098

> <Mean Human Prot binding (% free)>
2.9

> <Mean LogD>
2.26

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1935
  -OEChem-02281814153D

 69 73  0     1  0  0  0  0  0999 V2000
   -3.0563    5.8979    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3898    6.7687   -2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 45  1  0  0  0  0
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 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  1  0  0  0
 21 55  1  1  0  0  0
 22 56  1  1  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 33 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <External_ID>
AZ1935

> <First Sample Reg. Date>
2/18/09

> <SAU Gyr IC50 (µM)>
0.00525

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
1.2

> <Mean LogD>
2.16

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1936
  -OEChem-02281814153D

 70 74  0     1  0  0  0  0  0999 V2000
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 19 53  1  0  0  0  0
 20 54  1  1  0  0  0
 21 55  1  1  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <External_ID>
AZ1936

> <First Sample Reg. Date>
2/26/09

> <SAU Gyr IC50 (µM)>
0.00354

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
2.38

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1940
  -OEChem-02281814153D

 72 75  0     1  0  0  0  0  0999 V2000
   -5.1343   -3.9323    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -5.3043    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -4.9667    3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8224   -8.5049    6.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3263   -6.8613    7.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5713   -6.1001    5.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9975   -6.3432    5.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -4.9616    3.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332   -4.2746    2.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -7.5209   -5.3649    3.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0436   -7.0654    6.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -3.3762    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -5.8606    4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712   -8.6683    6.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6273   -8.9268    5.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7982   -9.0267    7.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5010   -5.7943    7.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3176   -7.3662    8.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1467   -7.2663    6.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -7.0422    4.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -5.5157    5.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5104   -5.3903    5.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5641   -6.9206    4.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664   -5.1089    3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  2  0  0  0  0
  2 10  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 39  1  0  0  0  0
  4  9  2  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 10 31  1  0  0  0  0
 11 28  2  0  0  0  0
 11 30  1  0  0  0  0
 11 38  1  0  0  0  0
 12 32  1  0  0  0  0
 12 34  2  0  0  0  0
 13 35  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 37  1  0  0  0  0
 20 25  1  0  0  0  0
 21 33  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 33  1  0  0  0  0
 25 37  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  1  0  0  0
 18 50  1  1  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 29 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <External_ID>
AZ1940

> <First Sample Reg. Date>
4/17/09

> <SAU Gyr IC50 (µM)>
0.00101

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.19

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
2.23

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1938
  -OEChem-02281814153D

 74 78  0     1  0  0  0  0  0999 V2000
   -1.3150   -6.5694   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -7.2334   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    3.5860   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    4.8101   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -5.7558    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -4.5220    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    3.8908   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -4.2611    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    5.8256   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -8.0467   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    2.9726   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -5.0559    2.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    0.9612    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.0615    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334  -10.2494   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -9.7422   -2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653  -11.1878   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085  -10.6960   -3.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.1951   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.1665   -0.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1891   -0.1700   -0.8625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5025    7.2920   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.6146   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387  -12.7013   -3.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401  -13.6596   -4.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -6.0734   -0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -7.7292   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -3.5152    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    5.2551   -1.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -9.2344   -1.8277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8381  -11.7661   -3.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.1315   -0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    2.9887   -2.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -6.2096    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -4.4378    4.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298  -14.5891   -5.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.6903   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -2.6954    2.4542 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    2.0309   -0.8902 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    4.9865   -0.7636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -6.3252   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -7.4790   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    1.9126    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    0.6254    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.2477    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.3448    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -9.7715   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482  -10.8271   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536  -10.2620   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -8.9098   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341  -11.9849   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713  -10.6389   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650  -10.1315   -4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122  -11.1247   -4.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.8979   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -2.1708   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.5956   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -0.0256   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    7.6503   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    7.8174   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469    7.6253   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -1.9938   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -1.1201   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -2.4466   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651  -12.1231   -4.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704  -13.2508   -3.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224  -14.2226   -3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996  -13.1300   -5.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    5.7629   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    2.1325    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -4.9767    4.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582  -15.1800   -5.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  2  0  0  0  0
  2 10  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 41  1  0  0  0  0
  4  9  2  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 31  1  0  0  0  0
 11 29  2  0  0  0  0
 11 32  1  0  0  0  0
 11 40  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  2  0  0  0  0
 13 36  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 39  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 38  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  1  0  0  0
 22 60  1  1  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 30 71  1  0  0  0  0
 34 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
M  END
> <External_ID>
AZ1938

> <First Sample Reg. Date>
4/17/09

> <SAU Gyr IC50 (µM)>
0.00154

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.047

> <Mean Human Prot binding (% free)>
2

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1939
  -OEChem-02281814153D

 77 81  0     1  0  0  0  0  0999 V2000
    0.6509   -3.2850    3.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -3.5510    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -5.4109   14.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -5.7698   16.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -4.3469    3.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -5.3502    4.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816   -5.7540   13.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -6.6858    4.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660   -6.3215   15.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -2.4887    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -6.1077    6.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -5.5911   12.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -7.3740    3.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -7.4304    9.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -7.3454    8.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432    0.2537   -3.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -0.1760   -2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -4.8593    8.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.1609   -5.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.2598   -4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -6.1445   10.2649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5929   -4.9317    9.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0925   -6.8677   16.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -3.8858   11.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -0.4979   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242   -1.6349   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -3.7388   10.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -4.4991    2.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -2.3367    3.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -5.0170    5.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -6.3070   14.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -6.1397    7.7611 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.1659   -0.5812   -2.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -1.5388    0.8501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -6.2286   11.7024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177   -4.9040   11.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -6.8635    2.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    0.5679   -5.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -8.7246    3.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -5.0148   10.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -7.5691    5.8418 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -4.6876   14.3794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -5.5570   17.5132 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -3.1518    4.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -3.6831    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -8.2894    9.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -7.6218   10.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -8.2453    7.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -7.3302    7.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.0849   -3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    1.2976   -3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.8505   -2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.8349   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -4.6204    7.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -4.0583    8.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    0.8292   -5.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -0.8555   -5.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -1.2906   -4.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    0.0982   -4.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510   -6.0231    9.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -4.0076   10.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7622   -6.0838   17.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7239   -7.6743   16.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -7.3076   17.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -4.2918   12.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -4.5496   10.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -2.9176   11.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.4960   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    0.4632   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -1.6149   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -2.6080   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -3.3323    9.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -3.0760   11.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723   -6.6522   14.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.7765    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -6.7283   12.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -9.2071    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  2  0  0  0  0
  2 10  2  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 42  1  0  0  0  0
  4  9  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 29  1  0  0  0  0
 10 34  1  0  0  0  0
 11 30  2  0  0  0  0
 11 32  1  0  0  0  0
 11 41  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  2  0  0  0  0
 13 37  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 38  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 40  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
 27 40  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  1  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 31 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 39 77  1  0  0  0  0
M  END
> <External_ID>
AZ1939

> <First Sample Reg. Date>
4/17/09

> <SAU Gyr IC50 (µM)>
0.00215

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.047

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1941
  -OEChem-02281814153D

 71 75  0     1  0  0  0  0  0999 V2000
   -0.8093   -5.6713    3.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463   -7.9770    2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    5.2037    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    6.5447    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -5.7028    2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -4.5002    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.4361   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -4.2820    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    6.5558   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -7.9455    3.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691  -11.0946    6.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    2.9714   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -5.0996    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    0.8766   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.6079   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019  -12.2871    7.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260  -12.3640    5.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -1.1427    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446    1.0743   -0.2079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2563    0.3415    1.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5501    7.6612   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.6473    3.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511  -11.5795    4.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124  -10.4271    3.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -6.8562    1.7217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -6.7921    4.4183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -3.4818    1.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    5.2687   -1.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955  -11.4302    7.7669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8464  -11.6835    5.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -9.1668    4.3617 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    2.4779   -0.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778  -10.4158    7.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    2.2878   -0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -6.2381    1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675   -4.5234    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    0.9297    2.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -2.7415    0.3749 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    4.6573    2.4286 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    7.8903    1.5676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -4.7502    4.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -8.8987    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    1.3617   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    1.3622    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.7040   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -1.0624   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073  -11.8584    7.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147  -13.2647    7.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772  -13.3961    5.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537  -11.8339    4.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -1.6524    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -1.6065    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.6701   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    0.4431    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    7.8095   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    7.4764   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    8.6163   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    1.1094    4.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.0361    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -0.4351    3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630  -11.4658    5.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032  -12.5274    4.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888  -10.3769    2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249  -10.5408    3.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    4.9780   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269  -11.1407    8.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -9.1182    5.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    3.0976    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762   -5.0776    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  2  0  0  0  0
  2 10  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 41  1  0  0  0  0
  4  9  2  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 40  1  0  0  0  0
  9 22  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 10 33  1  0  0  0  0
 11 28  2  0  0  0  0
 11 31  1  0  0  0  0
 11 40  1  0  0  0  0
 12 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 35  2  0  0  0  0
 13 34  1  0  0  0  0
 13 36  2  0  0  0  0
 14 37  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 39  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  1  0  0  0
 21 56  1  1  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 38 71  1  0  0  0  0
M  END
> <External_ID>
AZ1941

> <First Sample Reg. Date>
4/24/09

> <SAU Gyr IC50 (µM)>
0.000975

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2793

> <Mean Human Prot binding (% free)>
2.3

> <Mean LogD>
1.73

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1934
  -OEChem-02281814153D

 85 90  0     1  0  0  0  0  0999 V2000
    4.3204   -2.1864   -9.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -1.5122   -7.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -9.5074  -13.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995  -10.3265  -13.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.9787   -9.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.1160  -10.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -9.3803  -14.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -1.0849  -11.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414  -10.6752  -14.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770   -1.7205   -7.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -3.1745  -12.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -8.6286  -15.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    0.2630  -11.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0089    2.6717   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113    1.7272   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832    3.4497   -2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8063    0.7923   -2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803    2.5179   -3.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.2993  -14.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -5.5007  -13.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -2.3498   -5.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -0.3921   -5.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -1.4295   -5.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.5070   -5.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -4.1994  -14.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    1.5719   -3.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -4.9773  -15.9482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3215   -6.3904  -15.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7427  -11.5066  -15.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -4.9960  -16.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9199    0.6149   -4.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -1.6376   -8.6792 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -2.0614   -8.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -3.3151  -11.6737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339  -10.0947  -15.4267 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -1.5710   -5.9948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -4.1940  -13.7756 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7380   -0.2453   -4.6816 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -7.2608  -15.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -9.2345  -15.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    0.7948  -10.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    0.9946  -12.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -1.6268  -13.1513 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -8.8140  -12.0438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084  -10.7916  -11.8678 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -2.4607  -10.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -1.2376   -6.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9440    3.3713   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9317    2.0938   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8270    1.1370   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839    2.3131   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300    4.1360   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896    4.0657   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    0.1070   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9011    0.1739   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0740    3.1172   -4.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    1.9353   -3.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -5.8112  -15.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -7.3018  -14.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -6.0571  -12.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -5.3715  -12.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480   -3.1738   -6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -2.7698   -4.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -0.6989   -4.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    0.1757   -5.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8272   -2.0040   -5.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2445   -1.1294   -6.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408    0.9085   -6.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    1.3512   -4.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -3.1693  -14.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -4.6340  -14.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584    2.1678   -3.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -4.4359  -16.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -6.8610  -16.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367  -10.8963  -15.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635  -12.0219  -16.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359  -12.2997  -14.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -5.5237  -16.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -5.5015  -17.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -3.9763  -17.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -0.0307   -4.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    1.1690   -5.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386  -10.1810  -16.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -6.8211  -14.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    1.9234  -11.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  2  0  0  0  0
  2 10  2  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 44  1  0  0  0  0
  4  9  2  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  2  0  0  0  0
  6  8  2  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 43  1  0  0  0  0
  9 29  1  0  0  0  0
  9 35  1  0  0  0  0
 10 33  1  0  0  0  0
 10 36  1  0  0  0  0
 11 34  2  0  0  0  0
 11 37  1  0  0  0  0
 11 43  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  2  0  0  0  0
 13 41  2  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 38  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 39  1  0  0  0  0
 31 38  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  1  0  0  0
 28 74  1  1  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 35 83  1  0  0  0  0
 39 84  1  0  0  0  0
 42 85  1  0  0  0  0
M  END
> <External_ID>
AZ1934

> <First Sample Reg. Date>
2/18/09

> <SAU Gyr IC50 (µM)>
0.00714

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>
12.05; 7.85; 5.24

$$$$
AZ1942
  -OEChem-02281814153D

 71 75  0     1  0  0  0  0  0999 V2000
   -5.1343   -3.9323    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -5.3043    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -4.9667    3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0527   -6.1637    4.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7901   -6.9836    5.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6975   -4.6938    4.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7744   -6.7887    4.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6854   -4.5045    3.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -4.9616    3.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332   -4.2746    2.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5101   -5.3614    3.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -3.3762    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -5.8606    4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5780   -6.5363    4.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7336   -6.2759    5.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3380   -6.6830    6.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0460   -8.0455    5.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6033   -4.1160    4.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2792   -4.3003    5.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8471   -7.3180    4.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1535   -7.2411    3.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1516   -4.7451    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3890   -3.4458    3.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  2  0  0  0  0
  2 10  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 39  1  0  0  0  0
  4  9  2  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  9 24  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 31  1  0  0  0  0
 11 29  2  0  0  0  0
 11 32  1  0  0  0  0
 11 38  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  2  0  0  0  0
 13 35  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 37  1  0  0  0  0
 25 26  1  0  0  0  0
 26 37  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  1  0  0  0
 23 60  1  1  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 30 69  1  0  0  0  0
 33 70  1  0  0  0  0
 36 71  1  0  0  0  0
M  END
> <External_ID>
AZ1942

> <First Sample Reg. Date>
4/24/09

> <SAU Gyr IC50 (µM)>
0.0016

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.098

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1943
  -OEChem-02281814153D

 69 73  0     1  0  0  0  0  0999 V2000
   -5.1343   -3.9323    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -5.3043    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -4.9667    3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6621   -5.6291    2.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8408   -4.8948    5.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6692   -6.5058    3.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8923   -5.8103    5.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -4.9616    3.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332   -4.2746    2.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5088   -5.3610    3.7947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0302   -5.9126    4.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -3.3762    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -5.8606    4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3473   -6.1284    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1347   -4.6738    2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2338   -3.8685    5.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9477   -4.8759    5.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5794   -6.6115    3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2697   -7.5117    3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4881   -6.8122    5.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2267   -5.4020    6.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  2  0  0  0  0
  2 10  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 39  1  0  0  0  0
  4  9  2  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 10 30  1  0  0  0  0
 11 28  2  0  0  0  0
 11 31  1  0  0  0  0
 11 38  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  2  0  0  0  0
 13 34  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 35  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 37  1  0  0  0  0
 24 25  1  0  0  0  0
 25 37  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  1  0  0  0
 22 58  1  1  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 29 67  1  0  0  0  0
 32 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <External_ID>
AZ1943

> <First Sample Reg. Date>
4/24/09

> <SAU Gyr IC50 (µM)>
0.000613

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.395

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1948
  -OEChem-02281814153D

 51 54  0     0  0  0  0  0  0999 V2000
   -1.9185    1.4061    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    0.0234   -2.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -2.1480    2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.0593    2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.5877   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -1.0976    4.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    1.1746   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.4476   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -1.0786    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -1.0316    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.1654    3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.4439   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.2909   -4.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.4442    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -1.0401   -2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -3.2678    4.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.0216   -5.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -0.2092   -7.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -5.0776    4.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.9743   -6.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    0.2409    2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.0412    3.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.6201   -1.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.3402    1.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.9360   -3.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.1285    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -3.9732    3.8618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.6508   -5.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -3.5452    5.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.3864   -6.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    1.1083    3.1967 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.0049    3.1187 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.3895    4.0503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    2.1631    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.5363   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -2.9701    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    0.8048    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.0543   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -1.0551    5.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    1.6586   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.0322   -7.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -0.5513   -6.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    0.0586   -8.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -6.0248    4.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -5.0819    4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -4.9912    5.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    1.7922   -6.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    1.3243   -7.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.2827   -4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -3.6666    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.8735   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  2  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
 16 29  2  0  0  0  0
 17 28  1  0  0  0  0
 17 30  2  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 24 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 25 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <External_ID>
AZ1948

> <First Sample Reg. Date>
5/6/09

> <SAU Gyr IC50 (µM)>
0.0112

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
6.25

> <Mean Human Prot binding (% free)>
14.9

> <Mean LogD>
2.21

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1944
  -OEChem-02281814153D

 73 77  0     1  0  0  0  0  0999 V2000
   -5.1343   -3.9323    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -5.3043    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -4.9667    3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7800   -6.7855    4.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6913   -4.5134    3.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8483   -6.9703    5.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7292   -4.7711    4.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4489    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0889   -6.4265    5.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -4.9616    3.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332   -4.2746    2.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094   -5.3612    3.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
  -10.0570   -6.1994    4.7781 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -3.3762    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -5.8606    4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8630   -7.3065    4.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1134   -7.2496    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1300   -4.7161    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4083   -3.4505    3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0894   -8.0384    5.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4403   -6.6696    6.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3492   -4.4005    5.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6298   -4.1927    4.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9853   -5.8495    5.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7273   -6.1188    6.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3529   -7.4868    5.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  2  0  0  0  0
  2 10  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 40  1  0  0  0  0
  4  9  2  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 31  1  0  0  0  0
 11 29  2  0  0  0  0
 11 32  1  0  0  0  0
 11 39  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  2  0  0  0  0
 13 36  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 38  1  0  0  0  0
 24 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 38  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  1  0  0  0
 22 59  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 30 71  1  0  0  0  0
 34 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <External_ID>
AZ1944

> <First Sample Reg. Date>
4/24/09

> <SAU Gyr IC50 (µM)>
0.00127

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.2793

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1949
  -OEChem-02281814153D

 67 71  0     1  0  0  0  0  0999 V2000
   -5.1343   -3.9323    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -5.3043    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
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 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  1  0  0  0
 22 57  1  1  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 32 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
> <External_ID>
AZ1949

> <First Sample Reg. Date>
5/6/09

> <SAU Gyr IC50 (µM)>
0.00107

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.14

> <Mean Human Prot binding (% free)>
1.9

> <Mean LogD>
1.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1945
  -OEChem-02281814153D

 73 77  0     1  0  0  0  0  0999 V2000
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   -5.1259   -5.3043    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 34 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <External_ID>
AZ1945

> <First Sample Reg. Date>
4/24/09

> <SAU Gyr IC50 (µM)>
0.000672

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.5604

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
2.03

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1946
  -OEChem-02281814153D

 74 78  0     1  0  0  0  0  0999 V2000
    0.6509   -3.2850    3.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -3.5510    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -5.4109   14.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -5.7698   16.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -4.3469    3.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -5.3502    4.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816   -5.7540   13.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -6.6858    4.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660   -6.3215   15.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -2.4887    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -6.1077    6.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -5.5911   12.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -7.3740    3.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -7.4304    9.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -7.3454    8.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432    0.2537   -3.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -0.1760   -2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -4.8593    8.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.1609   -5.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.2598   -4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -6.1445   10.2649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5929   -4.9317    9.8329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0925   -6.8677   16.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -3.7388   10.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -0.4979   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242   -1.6349   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -4.4991    2.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -2.3367    3.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -5.0170    5.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -6.3070   14.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -6.1397    7.7611 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.1659   -0.5812   -2.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -1.5388    0.8501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -6.2286   11.7024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177   -4.9040   11.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -6.8635    2.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    0.5679   -5.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -8.7246    3.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -5.0148   10.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -7.5691    5.8418 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -4.6876   14.3794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -5.5570   17.5132 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -3.1518    4.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -3.6831    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -8.2894    9.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -7.6218   10.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -8.2453    7.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -7.3302    7.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.0849   -3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    1.2976   -3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.8505   -2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.8349   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -4.6204    7.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -4.0583    8.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    0.8292   -5.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -0.8555   -5.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -1.2906   -4.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    0.0982   -4.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510   -6.0231    9.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -4.0076   10.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7622   -6.0838   17.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7239   -7.6743   16.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -7.3076   17.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322   -3.8353   10.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -3.0655   11.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -3.3377    9.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.4960   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    0.4632   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -1.6149   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -2.6080   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723   -6.6522   14.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.7765    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -6.7283   12.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -9.2071    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  2  0  0  0  0
  2 10  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 41  1  0  0  0  0
  4  9  2  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 33  1  0  0  0  0
 11 29  2  0  0  0  0
 11 31  1  0  0  0  0
 11 40  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  2  0  0  0  0
 13 36  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 37  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 39  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  1  0  0  0
 22 60  1  1  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 30 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  0  0  0  0
 38 74  1  0  0  0  0
M  END
> <External_ID>
AZ1946

> <First Sample Reg. Date>
4/30/09

> <SAU Gyr IC50 (µM)>
0.000836

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.09899

> <Mean Human Prot binding (% free)>
1.3

> <Mean LogD>
2.12

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1950
  -OEChem-02281814153D

 72 75  0     1  0  0  0  0  0999 V2000
   -0.8093   -5.6713    3.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463   -7.9770    2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    5.2037    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    6.5447    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -5.7028    2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -4.5002    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.4361   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -4.2820    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    6.5558   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -7.9455    3.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    2.9714   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -5.0996    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    0.8766   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.6079   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -1.1427    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446    1.0743   -0.2079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2563    0.3415    1.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5501    7.6612   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.6473    3.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480  -12.2844    6.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -9.4081    5.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928  -10.6550    6.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -8.8494    5.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -9.2454    5.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -6.8562    1.7217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -6.7921    4.4183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -3.4818    1.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    5.2687   -1.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2548   -9.1668    4.3617 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    2.4779   -0.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    2.2878   -0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -6.2381    1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675   -4.5234    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    0.9297    2.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747  -10.9745    6.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -9.7612    5.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -2.7415    0.3749 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    4.6573    2.4286 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    7.8903    1.5676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -4.7502    4.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -8.8987    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    1.3617   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    1.3622    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.7040   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -1.0624   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -1.6524    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -1.6065    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.6701   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    0.4431    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    7.8095   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    7.4764   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    8.6163   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    1.1094    4.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.0361    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -0.4351    3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148  -12.4961    6.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524  -12.3602    7.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760  -13.0040    6.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889  -10.1271    4.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257   -9.4032    6.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -8.4104    4.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744  -10.7191    7.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852  -11.4002    5.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -8.8658    6.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -7.8480    5.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -8.5256    6.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    4.9780   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -9.9973    3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    3.0976    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762   -5.0776    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  2  0  0  0  0
  2 10  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 40  1  0  0  0  0
  4  9  2  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 10 31  1  0  0  0  0
 11 28  2  0  0  0  0
 11 30  1  0  0  0  0
 11 39  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  2  0  0  0  0
 13 34  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 36  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 31  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  1  0  0  0
 18 51  1  1  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 29 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 35 72  1  0  0  0  0
M  END
> <External_ID>
AZ1950

> <First Sample Reg. Date>
5/6/09

> <SAU Gyr IC50 (µM)>
0.00179

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.06928

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1951
  -OEChem-02281814153D

 70 74  0     1  0  0  0  0  0999 V2000
   -1.0547   -5.4765    3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -7.8630    2.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.3174    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    6.6438    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -5.6022    2.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -4.4580    1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    4.4883   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -4.3196    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    6.5849   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -7.7373    4.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    3.0104   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516   -5.1799    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507    0.8009   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -0.6982   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003  -11.2922    5.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -9.9774    4.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -1.0651    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -8.7720    6.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534    1.0744   -0.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1313    0.4343    1.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9954  -10.1334    6.4027 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5271    7.6463   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849  -10.0395    7.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    0.8764    3.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -6.7977    1.9831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -6.5417    4.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -3.4179    1.6792 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809    5.2697   -1.2763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507  -11.1521    6.5470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -8.8944    4.8579 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2257    2.4916   -0.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    2.3400   -0.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -6.2895    1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -4.6838    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    1.0601    2.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8296    0.2089 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    4.8506    2.3232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    8.0478    1.3400 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -4.5207    4.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -8.8193    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    1.2188   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.3068   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -0.8441   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -1.1848   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649  -12.0665    5.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304  -11.6380    4.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402  -10.1032    3.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -9.7265    5.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.5918    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -1.4633    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -8.3771    6.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -8.0513    5.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.6454   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    0.5889    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872  -10.4427    5.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    7.8332   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385    7.3872   -2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    8.6003   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -9.7336    8.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -9.3075    7.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182  -11.0091    7.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.3650    4.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.3015    3.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -0.1934    3.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    4.9283   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895  -10.8771    7.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    3.1060    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105   -5.2678    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  2  0  0  0  0
  2 10  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 39  1  0  0  0  0
  4  9  2  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 10 31  1  0  0  0  0
 11 28  2  0  0  0  0
 11 32  1  0  0  0  0
 11 38  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  2  0  0  0  0
 13 35  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 30  1  0  0  0  0
 25 37  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  1  0  0  0
 21 56  1  1  0  0  0
 22 57  1  1  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 33 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <External_ID>
AZ1951

> <First Sample Reg. Date>
5/6/09

> <SAU Gyr IC50 (µM)>
0.00157

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.1955

> <Mean Human Prot binding (% free)>
1.7

> <Mean LogD>
1.91

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1952
  -OEChem-02281814153D

 68 71  0     1  0  0  0  0  0999 V2000
   -5.1343   -3.9323    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -5.3043    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -4.9667    3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0801   -5.4070    5.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5713   -6.1001    5.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0163   -6.3997    5.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -4.9616    3.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332   -4.2746    2.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -7.5209   -5.3649    3.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7198   -5.1781    5.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -3.3762    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -5.8606    4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5886   -4.4493    6.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1321   -5.9928    6.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5611   -5.9611    5.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871   -5.5027    5.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0121   -7.0305    4.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0631   -6.9630    6.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5132   -6.9754    4.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664   -5.1089    3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 26  2  0  0  0  0
  2 10  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 38  1  0  0  0  0
  4  9  2  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 26  1  0  0  0  0
 10 30  1  0  0  0  0
 11 27  2  0  0  0  0
 11 29  1  0  0  0  0
 11 37  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  2  0  0  0  0
 13 33  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 35  1  0  0  0  0
 20 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 30  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  1  0  0  0
 18 49  1  1  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 28 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <External_ID>
AZ1952

> <First Sample Reg. Date>
5/6/09

> <SAU Gyr IC50 (µM)>
0.00168

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.09899

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1953
  -OEChem-02281814153D

 74 78  0     1  0  0  0  0  0999 V2000
   -5.1343   -3.9323    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -5.3043    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -4.9667    3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4798   -6.7528    3.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4639   -9.1072    3.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5363   -8.6696    4.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9981   -6.4187    5.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5713   -6.1001    5.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -4.9616    3.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332   -4.2746    2.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9171   -7.8786    2.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -9.6795   -7.2253    4.4627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5209   -5.3649    3.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7507   -5.5880    3.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -3.3762    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -5.8606    4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9568   -9.7181    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3369   -9.6479    3.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8172   -9.1065    5.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4917   -8.9104    4.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5868   -5.5064    5.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0002   -6.9811    6.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832   -5.4866    5.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834   -7.0130    4.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5200   -7.8287    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664   -5.1089    3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  2  0  0  0  0
  2 10  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 42  1  0  0  0  0
  4  9  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 41  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 34  1  0  0  0  0
 11 29  2  0  0  0  0
 11 32  1  0  0  0  0
 11 41  1  0  0  0  0
 12 31  1  0  0  0  0
 12 33  1  0  0  0  0
 12 36  2  0  0  0  0
 13 35  1  0  0  0  0
 13 37  2  0  0  0  0
 14 38  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 40  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 40  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  1  0  0  0
 21 57  1  1  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 39 74  1  0  0  0  0
M  END
> <External_ID>
AZ1953

> <First Sample Reg. Date>
5/6/09

> <SAU Gyr IC50 (µM)>
0.0268

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.098

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1947
  -OEChem-02281814153D

 91 96  0     1  0  0  0  0  0999 V2000
   -3.7590    2.4413   -7.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    0.9026   -7.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3077    4.2449  -17.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7487    4.6117  -18.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    2.5121   -8.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    3.4110   -9.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9236    5.0881  -16.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948    4.4068  -10.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6205    5.6681  -18.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    0.8322   -6.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835    4.2515  -11.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8031    5.1268  -15.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    4.7828   -9.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -5.6720   -2.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -4.2169   -2.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0890    6.3435  -12.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -6.4305   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411    5.7706  -13.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -1.5017   -5.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    0.2741   -4.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -2.2199   -4.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -0.5007   -3.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -4.9469   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593    3.4535  -13.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -4.1325   -2.4453 C   0  0  3  0  0  0  0  0  0  0  0  0
   -7.2425    5.3722  -13.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9283    3.9751  -12.7196 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3783    6.4503  -19.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1319    1.0371  -12.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -7.1180   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -2.6775   -2.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0264    1.9734  -12.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    1.7438   -8.7321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019    1.6003   -6.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482    3.3207  -10.8492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7190    5.9493  -17.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593   -0.0684   -5.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    4.4494  -12.8428 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1083   -6.3449   -1.3382 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.4333   -1.9435   -3.5307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    5.3338  -14.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8063    4.9580  -14.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    4.2465   -8.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    5.8414   -9.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9555    3.0621  -13.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148    5.2701  -11.5780 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2162    2.9882  -17.2168 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.2821    3.8786  -20.3389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    3.0535   -7.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947    0.2896   -7.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761   -5.7153   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -6.1586   -3.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112   -3.7246   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -3.6895   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480    6.5675  -11.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2691    7.3014  -13.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -6.0344   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821   -7.4797   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    5.7074  -14.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    6.4400  -13.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -1.6576   -6.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -1.9355   -6.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    0.0429   -4.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    1.3489   -4.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -3.2930   -4.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -1.9071   -4.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092   -0.1401   -3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934   -0.2956   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -4.9173   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -4.4832   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306    2.5123  -12.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5827    3.2876  -14.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -4.5579   -3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1538    5.7547  -12.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410    4.0231  -11.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3675    6.0017  -19.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5394    7.4917  -19.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8492    6.5128  -20.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0979    1.5497  -12.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9320    0.6478  -13.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1947    0.1731  -11.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -7.0503   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -8.1690   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -6.7328    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -2.6553   -2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -2.2291   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0632    1.4546  -12.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2282    2.3621  -11.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2901    6.6807  -16.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7343    5.4025  -15.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    6.1073   -9.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 34  2  0  0  0  0
  2 10  2  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 47  1  0  0  0  0
  4  9  2  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  2  0  0  0  0
  6  8  2  0  0  0  0
  6 35  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 46  1  0  0  0  0
  9 28  1  0  0  0  0
  9 36  1  0  0  0  0
 10 34  1  0  0  0  0
 10 37  1  0  0  0  0
 11 35  2  0  0  0  0
 11 38  1  0  0  0  0
 11 46  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  2  0  0  0  0
 13 43  2  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 39  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 40  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 38  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 45  1  0  0  0  0
 29 32  1  0  0  0  0
 30 39  1  0  0  0  0
 31 40  1  0  0  0  0
 32 45  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 74  1  1  0  0  0
 27 75  1  1  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 36 89  1  0  0  0  0
 41 90  1  0  0  0  0
 44 91  1  0  0  0  0
M  END
> <External_ID>
AZ1947

> <First Sample Reg. Date>
4/30/09

> <SAU Gyr IC50 (µM)>
0.00109

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>

> <Mean LogD>

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1955
  -OEChem-02281814153D

 69 72  0     1  0  0  0  0  0999 V2000
   -5.1343   -3.9323    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -5.3043    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -4.9667    3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8224   -8.5049    6.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3263   -6.8613    7.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5713   -6.1001    5.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9975   -6.3432    5.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -4.9616    3.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332   -4.2746    2.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -7.5209   -5.3649    3.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0436   -7.0654    6.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -3.3762    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -5.8606    4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712   -8.6683    6.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6273   -8.9268    5.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7982   -9.0267    7.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5010   -5.7943    7.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3176   -7.3662    8.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1467   -7.2663    6.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -7.0422    4.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -5.5157    5.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5104   -5.3903    5.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5641   -6.9206    4.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664   -5.1089    3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 26  2  0  0  0  0
  2 10  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 38  1  0  0  0  0
  4  9  2  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 26  1  0  0  0  0
 10 30  1  0  0  0  0
 11 27  2  0  0  0  0
 11 29  1  0  0  0  0
 11 37  1  0  0  0  0
 12 31  1  0  0  0  0
 12 33  2  0  0  0  0
 13 34  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 36  1  0  0  0  0
 20 32  1  0  0  0  0
 21 32  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 32  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  1  0  0  0
 18 49  1  1  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 28 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <External_ID>
AZ1955

> <First Sample Reg. Date>
5/15/09

> <SAU Gyr IC50 (µM)>
0.00164

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
2.8

> <Mean LogD>
1.56

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1957
  -OEChem-02281814153D

 73 77  0     1  0  0  0  0  0999 V2000
   -1.3150   -6.5694   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -7.2334   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    3.5860   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    4.8101   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -5.7558    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -4.5220    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    3.8908   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -4.2611    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    5.8256   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -8.0467   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    2.9726   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -5.0559    2.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    0.9612    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.0615    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334  -10.2494   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -9.7422   -2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653  -11.1878   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085  -10.6960   -3.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.1951   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.1665   -0.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1891   -0.1700   -0.8625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5025    7.2920   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456  -13.8191   -3.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.6146   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387  -12.7013   -3.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -6.0734   -0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -7.7292   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -3.5152    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    5.2551   -1.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -9.2344   -1.8277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8381  -11.7661   -3.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.1315   -0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    2.9887   -2.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -6.2096    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -4.4378    4.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.6903   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -2.6954    2.4542 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    2.0309   -0.8902 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    4.9865   -0.7636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -6.3252   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -7.4790   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    1.9126    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    0.6254    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.2477    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.3448    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -9.7715   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482  -10.8271   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536  -10.2620   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -8.9098   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341  -11.9849   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713  -10.6389   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650  -10.1315   -4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122  -11.1247   -4.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.8979   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -2.1708   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.5956   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -0.0256   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    7.6503   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    7.8174   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469    7.6253   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762  -14.3840   -2.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826  -13.4408   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6582  -14.5096   -3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -1.9938   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -1.1201   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -2.4466   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3124  -12.1416   -4.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145  -13.0822   -4.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4623    2.1325    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -4.9767    4.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
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  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 40  1  0  0  0  0
  4  9  2  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
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 13 36  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 38  1  0  0  0  0
 24 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 33  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  1  0  0  0
 22 59  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 30 71  1  0  0  0  0
 34 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <External_ID>
AZ1957

> <First Sample Reg. Date>
5/15/09

> <SAU Gyr IC50 (µM)>
0.00166

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.049

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1954
  -OEChem-02281814153D

 77 81  0     1  0  0  0  0  0999 V2000
   -1.3150   -6.5694   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -7.2334   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    3.5860   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    4.8101   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -5.7558    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -4.5220    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    3.8908   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -4.2611    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    5.8256   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -8.0467   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    2.9726   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -5.0559    2.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    0.9612    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.0615    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334  -10.2494   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -9.7422   -2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653  -11.1878   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085  -10.6960   -3.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.1951   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.1665   -0.2537 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1891   -0.1700   -0.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5025    7.2920   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -2.1322   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387  -12.7013   -3.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.6146   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401  -13.6596   -4.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -6.0734   -0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -7.7292   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -3.5152    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    5.2551   -1.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -9.2344   -1.8277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8381  -11.7661   -3.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.1315   -0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    2.9887   -2.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -6.2096    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -4.4378    4.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298  -14.5891   -5.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.6903   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -2.6954    2.4542 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    2.0309   -0.8902 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    4.9865   -0.7636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -6.3252   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -7.4790   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    1.9126    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    0.6254    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.2477    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.3448    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -9.7715   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482  -10.8271   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536  -10.2620   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -8.9098   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341  -11.9849   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713  -10.6389   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650  -10.1315   -4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122  -11.1247   -4.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.8979   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -2.1708   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.5956   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -0.0256   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    7.6503   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    7.8174   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469    7.6253   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757   -1.3147    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -2.6399    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -2.8671   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651  -12.1231   -4.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704  -13.2508   -3.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805   -2.4371   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -1.1070   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224  -14.2226   -3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996  -13.1300   -5.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    5.7629   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    2.1325    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -4.9767    4.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582  -15.1800   -5.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  2  0  0  0  0
  2 10  2  0  0  0  0
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  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 42  1  0  0  0  0
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  5 28  2  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
 11 30  2  0  0  0  0
 11 33  1  0  0  0  0
 11 41  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  2  0  0  0  0
 13 37  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 34  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 40  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 34  1  0  0  0  0
 26 40  1  0  0  0  0
 27 39  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  1  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 31 74  1  0  0  0  0
 35 75  1  0  0  0  0
 38 76  1  0  0  0  0
 39 77  1  0  0  0  0
M  END
> <External_ID>
AZ1954

> <First Sample Reg. Date>
5/6/09

> <SAU Gyr IC50 (µM)>
0.00107

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
<0.06928

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
2.43

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1963
  -OEChem-02281814153D

 50 54  0     0  0  0  0  0  0999 V2000
   -1.9185    1.4061    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    0.0234   -2.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -2.1480    2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.0593    2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.5877   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -1.0976    4.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    1.1746   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.4476   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -1.0786    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -1.0316    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.1654    3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.4439   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.2909   -4.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.4442    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -1.0401   -2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -3.2678    4.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -4.2871    6.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.0216   -5.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -0.2092   -7.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.9743   -6.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    0.2409    2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.0412    3.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.6201   -1.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.3402    1.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -4.3240    4.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.9360   -3.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.1285    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -4.9806    5.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.6508   -5.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -4.5877    7.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.3864   -6.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -3.1531    5.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    1.1083    3.1967 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.0049    3.1187 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.3895    4.0503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    2.1631    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.5363   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -2.9701    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    0.8048    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.0543   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -1.0551    5.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    1.6586   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.0322   -7.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -0.5513   -6.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    0.0586   -8.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    1.7922   -6.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    1.3243   -7.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.2827   -4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -5.8700    5.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.8735   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 22  2  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  2  0  0  0  0
 15 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 25  2  0  0  0  0
 16 32  1  0  0  0  0
 17 28  1  0  0  0  0
 17 30  2  0  0  0  0
 17 32  1  0  0  0  0
 18 29  1  0  0  0  0
 18 31  2  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 26 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <External_ID>
AZ1963

> <First Sample Reg. Date>
5/21/09

> <SAU Gyr IC50 (µM)>
0.000811

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
0.354

> <Sau516  MIC (µM)>
0.395

> <Mean Human Prot binding (% free)>
4.6

> <Mean LogD>
1.645

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1956
  -OEChem-02281814153D

 86 91  0     1  0  0  0  0  0999 V2000
    8.5537    1.9108   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517   -0.7001   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6510    9.4843   -5.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9498   10.0201   -5.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7950    1.4581   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8644    2.3673   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2743    9.7507   -3.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4869    2.4373    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3273   10.5976   -4.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8101   -0.2474   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3086    3.9547   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0088    9.4036   -3.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660    1.7043    2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -4.0802   -3.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -2.9084   -4.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -4.5708   -2.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -3.2481   -3.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -4.9132   -2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7159    7.3346   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5879    6.1024   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0148   -2.1925   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163   -0.8082   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -3.3909   -2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -2.0513   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8752    5.0574   -2.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -3.7336   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4932    7.5580   -2.5365 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9850    6.2682   -3.2051 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5650   11.2992   -3.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    5.5710   -5.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -4.1177   -1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0664    0.1446   -0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5389    1.0662   -1.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3340    3.2369   -1.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3013   10.4275   -3.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8113   -1.1917   -1.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0111    4.9330   -1.4380 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6878   -2.9606   -2.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7023    8.0526   -3.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076   10.3038   -2.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4136    0.8052    2.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0678    3.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    6.4596   -4.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7128    3.6359    0.8943 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7363    8.6643   -6.3963 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8695    9.9572   -6.8291 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3231    2.9645   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808   -1.7540   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -3.7797   -4.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -4.9030   -4.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -2.6263   -5.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497   -2.0372   -3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -3.7964   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -5.4529   -2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -4.0219   -4.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642   -2.3629   -3.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -5.2030   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -5.7862   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7513    7.2137   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1887    8.2213   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5984    6.3024   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6529    5.9145    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0539   -2.5445   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8245   -1.7422   -3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -0.2000   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -0.1998   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -4.0601   -3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -3.9377   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -2.5609   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -1.7250   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    4.1494   -3.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8543    5.2060   -3.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.9079   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7439    8.3490   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    6.0577   -2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4880   12.3811   -4.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7917   11.1689   -2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4463   10.9210   -4.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8856    5.7421   -6.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599    5.7357   -4.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2585    4.5430   -4.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423   -4.9116   -2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -4.4439   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3021   10.7510   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3015    7.3704   -3.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9599    1.5687    3.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  2  0  0  0  0
  2 10  2  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 45  1  0  0  0  0
  4  9  2  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  2  0  0  0  0
  6  8  2  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 44  1  0  0  0  0
  9 29  1  0  0  0  0
  9 35  1  0  0  0  0
 10 33  1  0  0  0  0
 10 36  1  0  0  0  0
 11 34  2  0  0  0  0
 11 37  1  0  0  0  0
 11 44  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  2  0  0  0  0
 13 41  2  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 38  1  0  0  0  0
 24 38  1  0  0  0  0
 25 28  1  0  0  0  0
 25 37  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
 28 43  1  0  0  0  0
 30 43  1  0  0  0  0
 31 38  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  1  0  0  0
 28 75  1  1  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 35 84  1  0  0  0  0
 39 85  1  0  0  0  0
 42 86  1  0  0  0  0
M  END
> <External_ID>
AZ1956

> <First Sample Reg. Date>
5/15/09

> <SAU Gyr IC50 (µM)>
0.00158

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>2.5

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1961
  -OEChem-02281814153D

 71 74  0     1  0  0  0  0  0999 V2000
   -3.2482    5.8079   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    8.0131    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -3.1334    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -4.1265    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    5.8222   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    4.6549   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -3.7376    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    4.6216   -2.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116   -5.3073    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    7.9991    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.5772   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -3.1416    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    5.6273   -3.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.2802    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    0.8977    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.1892   -1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -0.9822   -1.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0915   -1.4615    0.1585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9181   -6.6594    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -2.1150   -2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   11.2952    4.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935   10.8330   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   10.4388    2.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8967    9.4433    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    9.2770    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    6.9249   -0.4432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199    6.8962    0.5036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    3.4834   -0.3810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -5.0590    0.6036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2683   -0.7314 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5706    9.1837    1.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930   -2.1235    0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -3.5808    1.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    6.8001   -3.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    5.2036   -4.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   10.2318    3.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196   10.6550   -0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    3.0659   -2.7335 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -1.4966    1.3892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -3.8964    0.8334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    4.9273   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    8.8942    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.0594    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.5944    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    0.6421    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    1.7454    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    0.5609   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -0.1388   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -0.6128   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -2.2128    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466   -6.7991   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -7.4484    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920   -6.8551    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -2.5130   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -2.9096   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -1.7375   -3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   11.1045    5.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   11.3759    5.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8739   12.2282    4.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2535   11.7703   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5282   10.8512   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   10.0004   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091   10.4972    3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   11.3944    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9292    9.4792    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027    8.6208   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    8.3262    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -5.7458    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602    9.9771    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.8562   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    5.8884   -5.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  2  0  0  0  0
  2 10  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 39  1  0  0  0  0
  4  9  2  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  8  2  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 10 31  1  0  0  0  0
 11 28  2  0  0  0  0
 11 30  1  0  0  0  0
 11 38  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  2  0  0  0  0
 13 34  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 32  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 31  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  1  0  0  0
 18 50  1  1  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 29 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
> <External_ID>
AZ1961

> <First Sample Reg. Date>
5/21/09

> <SAU Gyr IC50 (µM)>
0.00525

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1960
  -OEChem-02281814153D

 75 78  0     1  0  0  0  0  0999 V2000
   -5.1343   -3.9323    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -5.3043    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -4.9667    3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7867   -3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4176   -8.3061    3.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5926   -2.0905    5.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8488   -6.0323    3.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1823   -3.6167    3.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8006   -5.0649    3.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -4.9616    3.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332   -4.2746    2.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -7.5209   -5.3649    3.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4755   -7.3662    3.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2809   -3.4363    4.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -3.3762    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -5.8606    4.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.3410   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.2853   -3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    1.0292   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1010   -9.3170    3.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4022   -8.0963    3.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4669   -8.2189    5.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6605   -1.9881    6.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5422   -1.8109    4.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8002   -1.4392    4.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.5633   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.1925   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8273   -5.8398    3.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9393   -5.9537    4.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1441   -3.3521    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4154   -2.9289    3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6816   -5.2055    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4518   -5.8770    4.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  2  0  0  0  0
  2 10  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 41  1  0  0  0  0
  4  9  2  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 32  1  0  0  0  0
 11 29  2  0  0  0  0
 11 31  1  0  0  0  0
 11 40  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  2  0  0  0  0
 13 35  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 37  1  0  0  0  0
 20 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 32  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  1  0  0  0
 18 52  1  1  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 30 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 36 75  1  0  0  0  0
M  END
> <External_ID>
AZ1960

> <First Sample Reg. Date>
5/15/09

> <SAU Gyr IC50 (µM)>
0.00134

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.1382

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1958
  -OEChem-02281814153D

 87 92  0     1  0  0  0  0  0999 V2000
   -7.9760   -2.8803    2.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8513   -4.9520    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7740    0.1780    6.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9792    0.7584    6.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3704   -4.1726    3.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3962   -4.4552    4.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8912    0.0274    7.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5684   -5.1077    3.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7962    0.9449    7.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4572   -3.6597    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3275   -4.4539    6.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9108   -0.5303    8.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0399   -5.6288    2.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -1.5402   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -1.6080   -1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1713   -2.3122    8.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -1.7741   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5402   -3.5537    8.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -4.0468    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747   -2.2116   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -4.1454   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -2.3702   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7264   -4.7450    8.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -3.0984   -3.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -2.9134   -2.2243 C   0  0  3  0  0  0  0  0  0  0  0  0
  -11.9448   -4.0504    9.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6195   -2.5442    9.4724 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.1563    1.5066    7.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3549   -4.3206   10.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -3.2887   -4.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -2.9389   -2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8150   -5.2317    2.6009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125   -2.6007    2.0543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2566   -4.0792    5.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1244    0.4972    8.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492   -3.4567    0.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5237   -4.2346    7.5260 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2324   -3.0544   -3.2057 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3107   -2.8435   -1.3083 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5458   -1.8517    8.6010 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5010    0.1788    9.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4415   -5.5891    1.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2754   -6.2193    2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5418   -5.2639    5.2644 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4352   -0.2498    5.5108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -15.3437    1.1517    4.3913 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.4147   -2.0203    3.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115   -5.8110    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -0.5622   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -2.2939   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -1.5317   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -0.7475   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5668   -2.0130    9.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1348   -1.4793    8.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.9404   -3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -1.7752   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6730   -3.2709    7.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1865   -4.2126    9.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -5.0525    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -3.4361    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582   -1.3911    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5083   -1.9461   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -4.4918   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445   -4.8904   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893   -3.0659   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313   -1.3972   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6318   -5.8291    8.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5991   -4.6053    7.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -4.0718   -3.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -2.3304   -4.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -3.7503   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2362   -4.4943   10.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7499   -2.0871   10.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9213    0.7202    7.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3188    2.0018    8.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3535    2.2732    6.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0893   -3.8942    9.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4715   -3.8683   11.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5183   -5.3935   10.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -4.2424   -4.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -3.3160   -4.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.4891   -5.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -3.8712   -3.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -2.0976   -3.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4832    0.5121    9.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9750   -2.3944    7.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6083   -6.5817    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  2  0  0  0  0
  2 10  2  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 45  1  0  0  0  0
  4  9  2  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  2  0  0  0  0
  6  8  2  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 44  1  0  0  0  0
  9 28  1  0  0  0  0
  9 35  1  0  0  0  0
 10 33  1  0  0  0  0
 10 36  1  0  0  0  0
 11 34  2  0  0  0  0
 11 37  1  0  0  0  0
 11 44  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  2  0  0  0  0
 13 42  2  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 38  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 39  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 40  1  0  0  0  0
 30 38  1  0  0  0  0
 31 39  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  1  0  0  0
 27 73  1  1  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 35 85  1  0  0  0  0
 40 86  1  0  0  0  0
 43 87  1  0  0  0  0
M  END
> <External_ID>
AZ1958

> <First Sample Reg. Date>
5/15/09

> <SAU Gyr IC50 (µM)>
0.00432

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
2.15

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1962
  -OEChem-02281814153D

 68 71  0     1  0  0  0  0  0999 V2000
   -5.1348   -3.9328    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245   -5.3043    3.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068   -4.9672    3.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 28 66  1  0  0  0  0
 30 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <External_ID>
AZ1962

> <First Sample Reg. Date>
5/21/09

> <SAU Gyr IC50 (µM)>
0.0015

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
0.13

> <Sau516  MIC (µM)>
0.1952

> <Mean Human Prot binding (% free)>
3.79

> <Mean LogD>
0.8033

> <Determination of pKa HA1>
2.17

> <Determination of pKa HA2>
11.83

> <Determination of pKa B1>
8.47

> <Determination of pKa B2>
4.36

> <Sirius pKa>
11.82; 8.74; 4.16

$$$$
AZ1959
  -OEChem-02281814153D

 86 90  0     1  0  0  0  0  0999 V2000
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 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 37  1  0  0  0  0
 28 39  1  0  0  0  0
 29 39  1  0  0  0  0
 30 39  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  1  0  0  0
 22 63  1  1  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 34 84  1  0  0  0  0
 38 85  1  0  0  0  0
 42 86  1  0  0  0  0
M  END
> <External_ID>
AZ1959

> <First Sample Reg. Date>
5/15/09

> <SAU Gyr IC50 (µM)>
0.00634

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
1.2

> <Mean LogD>
2.14

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1965
  -OEChem-02281814153D

 68 72  0     1  0  0  0  0  0999 V2000
   -6.3280   -4.9640    3.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215   -4.2550    2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5047   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -5.2927    3.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -7.4447    7.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3530   -6.5285    7.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435   -8.0255    6.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8989   -5.4313    6.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   -6.9247    5.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455   -3.8897    1.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237   -4.9604    3.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -6.0118    5.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2924   -5.2368    3.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1058   -3.9516    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -6.8829    8.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -8.2550    8.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1413   -7.1252    6.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910   -6.0761    8.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865   -8.6461    6.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -8.6806    5.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7806   -4.8614    5.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338   -4.7268    6.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -6.3605    5.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -7.3897    4.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 38  1  0  0  0  0
  4  8  2  0  0  0  0
  4 39  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 37  1  0  0  0  0
  8 24  1  0  0  0  0
  8 29  1  0  0  0  0
  9 28  1  0  0  0  0
  9 30  1  0  0  0  0
 10 26  1  0  0  0  0
 10 28  2  0  0  0  0
 11 27  2  0  0  0  0
 11 31  1  0  0  0  0
 11 37  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  2  0  0  0  0
 13 34  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 36  1  0  0  0  0
 25 36  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  1  0  0  0
 23 59  1  1  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 29 66  1  0  0  0  0
 32 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <External_ID>
AZ1965

> <First Sample Reg. Date>
5/29/09

> <SAU Gyr IC50 (µM)>
0.00156

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.2

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1967
  -OEChem-02281814153D

 66 70  0     1  0  0  0  0  0999 V2000
   -6.3277   -4.9654    3.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321   -4.1667    3.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.7939   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.7639   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.8974    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.5048   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.8166    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    6.0378   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231   -5.3828    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -4.2693    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5556   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -6.2418    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.1439   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2449    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2325   -7.1690    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1383   -5.6982    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.0519    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2528   -8.2643   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0570   -6.8720    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.1949   -0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    1.0619   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4490    6.9575   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.1210   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -3.7979    3.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.5706    1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379   -5.0523    1.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2664   -1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8027   -6.1950    1.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3333    2.2311   -0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9809    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -6.9694    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4812   -7.6955   -0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -6.8084    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7658   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -3.9978    0.6059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    4.1198   -3.4735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    6.4580   -4.8735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2818   -5.2389    3.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624   -3.7905    4.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.0556   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.4265   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2017    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.0560    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144   -7.6181    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9695   -6.6527   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0602   -5.0394   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5676   -5.1090    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.2371    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2033    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775   -8.9262   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4419   -8.8788    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2566   -7.4783    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0186   -6.5033    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.5081    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.0103    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    7.9550   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    6.5878   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    7.0856   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8830   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    2.1897   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.5523   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.2596   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.9656   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -7.7885    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 38  1  0  0  0  0
  4  8  2  0  0  0  0
  4 39  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 37  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 26  2  0  0  0  0
 11 30  1  0  0  0  0
 11 37  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  2  0  0  0  0
 13 33  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 34  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 36  1  0  0  0  0
 24 36  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  1  0  0  0
 22 57  1  1  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 28 64  1  0  0  0  0
 31 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <External_ID>
AZ1967

> <First Sample Reg. Date>
6/11/09

> <SAU Gyr IC50 (µM)>
0.00367

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
2.5

> <Mean LogD>
1.9

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1964
  -OEChem-02281814153D

 77 81  0     1  0  0  0  0  0999 V2000
    2.0843    1.1280   -2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -0.1173   -4.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157    8.8243    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    9.2132    2.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.5391   -2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966    2.6507   -2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    9.8344    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    2.5419   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   10.4492    3.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -0.5289   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    4.7404   -1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    9.9236    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.4173   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    8.1344   -2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    6.6282   -2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768   -6.3045   -8.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -4.2245   -9.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -5.5362   -7.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -3.4567   -8.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    6.7854   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    8.2958   -0.5399 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3082    8.9025   -1.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0654   11.3310    4.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    9.0134    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329   -6.3049  -11.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -3.4560   -6.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -2.3307   -5.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.9240   -3.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    0.0864   -3.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    3.9105   -2.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   10.8171    2.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    6.1044   -1.4674 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9715   -5.5727   -9.9451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -4.1883   -7.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -1.6301   -4.7177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    8.9378   -0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   10.8492   -0.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639    0.2469   -1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2215    1.7155   -0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853    4.0734   -1.0263 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    7.3702    0.6354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    8.3142    3.4711 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    1.6147   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.6047   -5.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    8.3090   -3.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    8.5150   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    6.4103   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    6.1332   -2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -6.4841   -8.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -7.2842   -8.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -3.6659  -10.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -4.2696   -9.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -5.4879   -7.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -6.0926   -6.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -2.4804   -8.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -3.2825   -8.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961    6.3833   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    6.5870    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    8.4303   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    9.9489   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355   11.1146    5.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   12.3975    3.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   11.2171    4.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778    8.9067    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154   10.0701    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354    8.5795    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -5.7504  -11.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -7.2874  -11.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -6.4438  -10.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -3.0765   -6.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -4.1787   -5.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -2.7312   -5.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -1.5985   -6.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   11.6815    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -1.9096   -4.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    8.2395    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175    0.9487   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  2  0  0  0  0
  2 10  2  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 41  1  0  0  0  0
  4  9  2  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 29  1  0  0  0  0
 10 35  1  0  0  0  0
 11 30  2  0  0  0  0
 11 32  1  0  0  0  0
 11 40  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  2  0  0  0  0
 13 38  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 27 35  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  1  0  0  0
 22 60  1  1  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 31 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 39 77  1  0  0  0  0
M  END
> <External_ID>
AZ1964

> <First Sample Reg. Date>
5/29/09

> <SAU Gyr IC50 (µM)>
0.00436

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>
11.74; 8.20; 5.33; 3.13

$$$$
AZ1973
  -OEChem-02281814153D

 45 48  0     0  0  0  0  0  0999 V2000
    0.9855   -3.2460    4.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185    1.4061    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -2.1477    2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    0.0234   -2.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -1.0950    4.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -0.0583    2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.5877   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    1.1746   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -2.1637    3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.4476   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -1.0786    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -1.0316    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.4439   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.2909   -4.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.4442    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -1.0401   -2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.0216   -5.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -0.2092   -7.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.9743   -6.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    0.2409    2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -4.1265    5.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754   -0.0389    3.6227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.6201   -1.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.3402    1.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.9360   -3.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.1285    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.6508   -5.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.3864   -6.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    1.1083    3.1967 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.0049    3.1187 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.3895    4.0503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    2.1631    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -2.9694    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.5363   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -1.0478    5.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    0.8042    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.0543   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    1.6586   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.0322   -7.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -0.5513   -6.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    0.0586   -8.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    1.7922   -6.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    1.3243   -7.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.2827   -4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.8735   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  3  0  0  0  0
  2  8  2  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 22  2  0  0  0  0
  6 11  2  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  2  0  0  0  0
  8 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 15 24  2  0  0  0  0
 16 23  1  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  2  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 24 26  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <External_ID>
AZ1973

> <First Sample Reg. Date>
8/7/09

> <SAU Gyr IC50 (µM)>
0.0229

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
3.13

> <Mean Human Prot binding (% free)>
8.9

> <Mean LogD>
2.62

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1966
  -OEChem-02281814153D

 77 81  0     1  0  0  0  0  0999 V2000
   -2.4929   -6.4264   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -4.6988   -2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5533   -8.8270    6.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6690   -9.2139    7.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -6.1367   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943   -6.7485   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9718   -7.8226    5.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -7.5263   -2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7354   -8.4343    7.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -4.9878   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6901   -7.2434   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1937   -7.0742    4.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -7.9009   -3.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9536   -8.0527    1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1003   -7.4460    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206   -5.9275    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489   -3.5798    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -5.5807   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -3.2334    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4842   -6.5729    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8096   -7.2608    2.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3365   -7.1689    3.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.1362   -8.3976    7.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1179   -5.1808    1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6958   -8.3943    4.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -3.9800   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -4.7403   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -5.2680   -2.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -5.8569   -0.4575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624   -6.5848   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3000   -7.5924    6.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7081   -7.2955    0.8043 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1104   -4.8501    0.9140 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998   -4.3105    0.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6154   -7.8390    3.8298 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0869   -5.8549    4.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449   -7.5737   -3.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077   -8.6987   -4.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -4.3886   -1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8386   -8.4702    3.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927   -8.0821   -1.6393 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9878   -9.4916    6.7952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -12.6828  -10.4219    8.6789 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   -7.1235    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -4.0010   -3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0036   -8.0738    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6588   -9.0980    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1609   -8.0943   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5000   -6.4644    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -6.1214    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187   -6.8557    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -2.7715    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -3.6221    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -5.5380   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199   -6.3890   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -2.3046    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -3.0411   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7342   -5.5135    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4240   -6.6360    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2014   -6.2474    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2331   -6.5570    4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2602   -7.6869    8.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8304   -8.0966    6.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4829   -9.3858    7.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484   -4.3716    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   -6.1005    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450   -5.3260    2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3395   -9.4028    4.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9550   -7.8742    5.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -7.8399    3.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896   -4.2410   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -2.9014   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -4.4686    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -5.8232   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8714   -6.9072    5.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6961   -8.8512    3.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724   -8.9626   -5.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  2  0  0  0  0
  2 10  2  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 42  1  0  0  0  0
  4  9  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 29  1  0  0  0  0
 10 39  1  0  0  0  0
 11 30  2  0  0  0  0
 11 32  1  0  0  0  0
 11 41  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  2  0  0  0  0
 13 37  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 40  1  0  0  0  0
 24 33  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 27 39  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  1  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 31 75  1  0  0  0  0
 35 76  1  0  0  0  0
 38 77  1  0  0  0  0
M  END
> <External_ID>
AZ1966

> <First Sample Reg. Date>
5/29/09

> <SAU Gyr IC50 (µM)>
0.00167

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>
0.18

> <Sau516  MIC (µM)>
0.2

> <Mean Human Prot binding (% free)>
2.3

> <Mean LogD>
0.91

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>
11.81; 8.31; 4.43; 2.76

$$$$
AZ1970
  -OEChem-02281814153D

 70 74  0     1  0  0  0  0  0999 V2000
   -6.2998   -5.8394    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881   -5.5145   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    3.8476   -3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    4.8409   -3.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -4.0736    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    4.1301   -1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -4.6593    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    5.7001   -2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192   -5.5347    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -4.6893    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    3.3994   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -5.9062    2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    0.1857    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -0.7168    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1537   -5.2463    2.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660   -6.1851    3.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1110   -6.0727    3.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2840   -6.9819    4.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -0.3793   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308    1.2227   -0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2162    0.5342   -1.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8294    6.9055   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5140   -7.0168    5.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -0.4835   -3.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -4.9365   -0.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -2.8374    0.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -4.9575    1.7193 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    5.2582   -1.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8168   -5.8479    2.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -8.5672   -6.2727    4.6451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    2.0712   -0.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676    3.9835   -0.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -6.7543    2.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -6.1383    3.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -0.2482   -2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -3.6300    1.9017 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    2.5490   -4.0545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0057    4.9466   -4.6647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484   -6.3023   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995   -5.7158   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.6851    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -0.4269    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -1.5011    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -0.1387    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5540   -5.1901    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0967   -4.2152    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916   -5.2621    4.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -6.7825    3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0678   -5.5393    3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3035   -7.0382    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184   -7.9762    4.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -7.1297    5.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.2220    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -0.9490   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    1.8873    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    1.2830   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    7.8119   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    7.0493   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    6.8498   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1021   -7.1617    6.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7160   -7.9961    5.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4563   -6.4685    5.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -1.0828   -3.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    0.4714   -3.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -1.0268   -2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    5.6966   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    1.6396   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -6.9939    3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 39  1  0  0  0  0
  4  8  2  0  0  0  0
  4 40  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 38  1  0  0  0  0
  8 23  1  0  0  0  0
  8 29  1  0  0  0  0
  9 28  1  0  0  0  0
  9 30  1  0  0  0  0
 10 26  1  0  0  0  0
 10 28  2  0  0  0  0
 11 27  2  0  0  0  0
 11 31  1  0  0  0  0
 11 38  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  2  0  0  0  0
 13 35  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 37  1  0  0  0  0
 24 32  1  0  0  0  0
 25 37  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  1  0  0  0
 22 58  1  1  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 29 68  1  0  0  0  0
 33 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <External_ID>
AZ1970

> <First Sample Reg. Date>
7/10/09

> <SAU Gyr IC50 (µM)>
0.00274

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
1.56

> <Mean Human Prot binding (% free)>
4

> <Mean LogD>
1.43

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1968
  -OEChem-02281814153D

 72 76  0     1  0  0  0  0  0999 V2000
   -3.0323    1.7275    3.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -0.7279    2.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   12.5254   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   13.8342   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630    1.4480    2.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    2.4626    2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   11.6484   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199    2.3775    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   13.7171   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -0.4484    4.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    4.3592    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   10.1655   -1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809    1.3678    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -1.9175   10.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -2.5895    9.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    7.5607   -0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -1.8651    8.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -2.8923    8.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0457    6.0390   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    6.0639    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    8.0663   -0.9443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8293    7.5882    0.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7100   14.7375   -3.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    8.1840    2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -2.2752    6.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -1.0640    5.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    0.2153    2.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611    0.7844    4.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300    3.5981    1.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   12.3840   -2.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887    5.5921    0.3426 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3263   -1.8926    7.8067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    9.5041   -1.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    9.6161   -2.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4703    0.3048    2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9396    1.6509    1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -1.4319    4.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    8.1795    1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2088    3.7711    0.8447 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   12.1267    0.9988 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   15.2810   -0.3040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    2.7147    4.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -1.7173    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -2.4730   10.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.9074   10.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -1.9046    9.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972   -3.5004   10.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887    7.8641   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    8.0202   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -2.7387    8.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -0.9589    8.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452   -2.7995    7.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -3.9188    8.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954    5.7291   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    5.5708   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    5.5905   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.7692    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    7.6749   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    7.9095    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   15.0746   -3.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   14.3575   -4.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   15.6267   -3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    8.6412    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    8.7450    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    7.1537    2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -3.0704    6.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -2.6610    5.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -0.2805    5.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -0.6634    6.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   12.0016   -3.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2426   10.0309   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6083    0.9628    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  2  0  0  0  0
  2 10  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 40  1  0  0  0  0
  4  9  2  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 37  1  0  0  0  0
 11 29  2  0  0  0  0
 11 31  1  0  0  0  0
 11 39  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  2  0  0  0  0
 13 35  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 32  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 38  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 37  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  1  0  0  0
 22 59  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 30 70  1  0  0  0  0
 33 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <External_ID>
AZ1968

> <First Sample Reg. Date>
6/11/09

> <SAU Gyr IC50 (µM)>
0.000807

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.14

> <Mean Human Prot binding (% free)>
1.5

> <Mean LogD>
0.93

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1974
  -OEChem-02281814153D

 50 53  0     0  0  0  0  0  0999 V2000
   -2.2252    0.8424    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    0.0234   -2.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -0.0556    2.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -2.1442    2.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.5877   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -1.2365    4.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267    0.2017   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.4476   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -1.0786    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -1.0316    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314   -0.1284    3.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.4439   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.2909   -4.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    1.1116    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -1.0401   -2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    0.9235    4.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.0216   -5.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -0.4085   -6.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -0.1322   -7.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.9743   -6.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    1.7883    2.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -2.2499    3.6136 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.6201   -1.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    0.6772    1.3460 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.9360   -3.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.1285    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.6508   -5.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    1.9443    3.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.3864   -6.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.6768    5.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    2.1885    3.2018 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    1.0239    4.0680 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    2.9297    3.1135 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    1.0785    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.5363   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    0.8003    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -2.9758    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.0543   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -1.3491    5.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -0.1962   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -0.7051   -5.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610    0.4920   -6.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065   -1.2039   -6.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    0.1605   -8.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -1.0565   -7.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    1.1357   -7.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    1.9183   -6.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.2827   -4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.8735   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    1.3823    6.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  2  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 16 28  2  0  0  0  0
 16 30  1  0  0  0  0
 17 27  1  0  0  0  0
 17 29  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 27  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 24 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <External_ID>
AZ1974

> <First Sample Reg. Date>
8/13/09

> <SAU Gyr IC50 (µM)>
0.0575

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
>25

> <Mean Human Prot binding (% free)>
7.6

> <Mean LogD>
-0.79

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1977
  -OEChem-02281814153D

 48 52  0     0  0  0  0  0  0999 V2000
   -8.4902    3.6115   -9.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    1.7425   -6.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8755    1.7127   -6.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3672    3.9300   -5.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3250    1.7473   -3.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4795    3.4668   -6.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8550    3.3454   -8.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2920    1.8460   -5.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9535    2.6207   -5.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6024    2.2104   -5.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1648    2.1358   -6.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5676    2.2655   -6.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420    1.2479   -5.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7911    3.1026   -9.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1551    1.4044   -4.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1507    1.2120   -6.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    0.9719   -5.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    1.9856   -6.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    1.7265   -8.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    0.9765   -7.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8990    3.1213  -10.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6108    4.3781   -5.6660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1186    1.3311   -3.5124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9730    2.5546   -8.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464    1.0461   -4.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7780    2.7175   -7.4671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    1.2243   -6.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9600    0.0121   -7.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    0.4995   -4.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3530    1.8082   -7.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5901    3.7110  -11.4357 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3704    1.8779  -10.5784 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0033    3.8013   -9.7855 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0684    4.1031  -10.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7513    2.0006   -7.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5933    0.6744   -6.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6948    4.6880   -4.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1100    1.6916   -3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4699    3.8561   -6.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8477    3.5481   -7.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    1.6266   -6.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    2.9245   -6.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967    2.4909   -8.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.1938   -8.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -0.0681   -6.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624    0.6883   -3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    1.5456   -7.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0264    1.1921   -7.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  2  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 16 28  2  0  0  0  0
 16 30  1  0  0  0  0
 17 27  1  0  0  0  0
 17 29  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 27  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 24 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 25 46  1  0  0  0  0
 27 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <External_ID>
AZ1977

> <First Sample Reg. Date>
9/4/09

> <SAU Gyr IC50 (µM)>
0.0385

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
>25

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
-0.98

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1979
  -OEChem-02281814153D

 50 53  0     0  0  0  0  0  0999 V2000
   -0.0190    0.0234   -2.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -1.7237    2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    0.5974    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -0.4823    2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.5877   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.1262    4.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.4476   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -1.0786    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -1.0316    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -1.7525    3.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.4439   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.2909   -4.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    1.4323    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -0.2407    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -1.0401   -2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -2.4178    4.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.0216   -5.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.3358   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -0.2092   -7.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.9743   -6.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    2.5227    2.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477   -0.4895    3.5843 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.6201   -1.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097    1.1501    0.9776 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.9360   -3.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.1285    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.6508   -5.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -2.4932    5.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.3864   -6.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -2.9726    3.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    2.7178    2.8283 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    2.3527    3.5917 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    3.7453    1.9477 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.5363   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -2.2056    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    0.6027    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.0392    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.0543   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -1.1162    5.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.9630   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -2.1281   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.8312   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.0322   -7.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -0.5513   -6.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    0.0586   -8.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    1.7922   -6.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    1.3243   -7.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.2827   -4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.8735   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -3.4239    4.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  2  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  6 22  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  2  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 16 28  2  0  0  0  0
 16 30  1  0  0  0  0
 17 27  1  0  0  0  0
 17 29  2  0  0  0  0
 19 20  1  0  0  0  0
 20 27  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 24 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <External_ID>
AZ1979

> <First Sample Reg. Date>
9/17/09

> <SAU Gyr IC50 (µM)>
0.133

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
>25

> <Mean Human Prot binding (% free)>
45.2

> <Mean LogD>
-0.88

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1971
  -OEChem-02281814153D

 73 77  0     1  0  0  0  0  0999 V2000
   -6.2998   -5.8394    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881   -5.5145   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    3.8476   -3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    4.8409   -3.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -4.0736    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    4.1301   -1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -4.6593    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    5.7001   -2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192   -5.5347    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -4.6893    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    3.3994   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -5.9062    2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    0.1857    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -0.7168    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1537   -5.2463    2.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660   -6.1851    3.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1110   -6.0727    3.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2840   -6.9819    4.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -0.3793   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308    1.2227   -0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2162    0.5342   -1.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8294    6.9055   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8076   -6.2866    5.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -0.4835   -3.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5140   -7.0168    5.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -4.9365   -0.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -2.8374    0.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -4.9575    1.7193 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    5.2582   -1.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8168   -5.8479    2.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -8.5672   -6.2727    4.6451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    2.0712   -0.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676    3.9835   -0.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -6.7543    2.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -6.1383    3.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -0.2482   -2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -3.6300    1.9017 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    2.5490   -4.0545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0057    4.9466   -4.6647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484   -6.3023   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995   -5.7158   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.6851    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -0.4269    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -1.5011    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -0.1387    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5540   -5.1901    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0967   -4.2152    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916   -5.2621    4.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -6.7825    3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0678   -5.5393    3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3035   -7.0382    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184   -7.9762    4.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -7.1297    5.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.2220    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -0.9490   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    1.8873    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    1.2830   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    7.8119   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    7.0493   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    6.8498   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6590   -5.3064    6.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2779   -6.1528    4.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4972   -6.8597    6.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -1.0828   -3.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    0.4714   -3.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -1.0268   -2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6696   -7.9945    5.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0534   -7.1634    6.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    5.6966   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    1.6396   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -6.9939    3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 40  1  0  0  0  0
  4  8  2  0  0  0  0
  4 41  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7 13  1  0  0  0  0
  7 39  1  0  0  0  0
  8 23  1  0  0  0  0
  8 30  1  0  0  0  0
  9 29  2  0  0  0  0
  9 31  1  0  0  0  0
 10 27  2  0  0  0  0
 10 29  1  0  0  0  0
 11 28  2  0  0  0  0
 11 32  1  0  0  0  0
 11 39  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  2  0  0  0  0
 13 36  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 38  1  0  0  0  0
 24 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 33  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  1  0  0  0
 22 59  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 30 71  1  0  0  0  0
 34 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <External_ID>
AZ1971

> <First Sample Reg. Date>
7/10/09

> <SAU Gyr IC50 (µM)>
0.000596

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
2.8

> <Mean LogD>
2.26

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1976
  -OEChem-02281814153D

 48 51  0     0  0  0  0  0  0999 V2000
   -1.9185    1.4061    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    0.0234   -2.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -2.1480    2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.0593    2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.5877   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -1.0976    4.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    1.1746   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.4476   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -1.0786    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -1.0316    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.1654    3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.4439   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.2909   -4.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.4442    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -1.0401   -2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -3.2678    4.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.0216   -5.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -0.2092   -7.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.9743   -6.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    0.2409    2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.0412    3.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.6201   -1.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.3402    1.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.9360   -3.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.1285    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -3.2154    5.8140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.6508   -5.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278   -4.2389    3.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.3864   -6.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    1.1083    3.1967 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.0049    3.1187 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.3895    4.0503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    2.1631    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.5363   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -2.9701    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    0.8048    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.0543   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -1.0551    5.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    1.6586   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.0322   -7.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -0.5513   -6.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    0.0586   -8.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    1.7922   -6.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    1.3243   -7.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.2827   -4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -2.4198    6.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -3.9548    6.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.8735   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  2  0  0  0  0
  6 11  1  0  0  0  0
  6 21  2  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  2  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 28  2  0  0  0  0
 17 27  1  0  0  0  0
 17 29  2  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 23 25  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <External_ID>
AZ1976

> <First Sample Reg. Date>
8/28/09

> <SAU Gyr IC50 (µM)>
0.00904

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
25

> <Mean Human Prot binding (% free)>
36.2

> <Mean LogD>
1.81

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1978
  -OEChem-02281814153D

 54 58  0     0  0  0  0  0  0999 V2000
   -1.9185    1.4061    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    0.0234   -2.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -2.1479    2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.5877   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -0.0590    2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    1.1746   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.4476   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -1.0786    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -1.0316    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -2.1647    3.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.4439   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.2909   -4.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.4442    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -1.0401   -2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -1.0966    4.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -3.2796    4.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -5.1517    4.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.0216   -5.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -0.2092   -7.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.0530    6.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.9743   -6.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    0.2409    2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.6201   -1.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -0.0404    3.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.3402    1.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562   -3.4645    5.6811 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.9360   -3.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.1285    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173   -4.6526    5.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.6508   -5.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -6.1913    4.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.3864   -6.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -4.2385    3.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -1.0739    5.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    1.1083    3.1967 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.0049    3.1187 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.3895    4.0503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    2.1631    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.5363   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -2.9698    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.0543   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    0.8042    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    1.6586   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.0322   -7.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -0.5513   -6.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    0.0586   -8.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.0494    7.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.9652    5.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    0.0998    5.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    1.7922   -6.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    1.3243   -7.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.2827   -4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -5.1142    6.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.8735   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  2  0  0  0  0
  5 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 22  1  0  0  0  0
 13 25  2  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 15 24  2  0  0  0  0
 15 34  1  0  0  0  0
 16 26  2  0  0  0  0
 16 33  1  0  0  0  0
 17 29  1  0  0  0  0
 17 31  2  0  0  0  0
 17 33  1  0  0  0  0
 18 30  1  0  0  0  0
 18 32  2  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 30  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 27 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <External_ID>
AZ1978

> <First Sample Reg. Date>
9/11/09

> <SAU Gyr IC50 (µM)>
0.00369

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.78

> <Mean Human Prot binding (% free)>
10.45

> <Mean LogD>
2.32

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1980
  -OEChem-02281814153D

 50 53  0     0  0  0  0  0  0999 V2000
   -1.9185    1.4061    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    0.0234   -2.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -2.1480    2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.0593    2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.5877   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -1.0976    4.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    1.1746   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.4476   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -1.0786    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -1.0316    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.1654    3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.4439   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.2909   -4.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.4442    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -1.0401   -2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -3.2678    4.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.0216   -5.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    2.2579   -6.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -0.1916   -7.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.9743   -6.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    0.2409    2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.0412    3.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.6201   -1.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.3402    1.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.9360   -3.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.1285    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.6508   -5.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -4.2583    3.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.3864   -6.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -3.1081    5.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    1.1083    3.1967 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.0049    3.1187 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.3895    4.0503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    2.1631    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.5363   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -2.9701    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    0.8048    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.0543   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -1.0551    5.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    1.6586   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    2.1310   -5.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    3.0898   -6.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    2.5468   -7.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -0.3607   -6.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -1.1132   -7.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405   -0.0023   -8.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    1.1244   -7.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.2827   -4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.8735   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -3.8483    6.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  2  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 16 28  2  0  0  0  0
 16 30  1  0  0  0  0
 17 27  1  0  0  0  0
 17 29  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 27  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 24 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <External_ID>
AZ1980

> <First Sample Reg. Date>
10/1/09

> <SAU Gyr IC50 (µM)>
0.147

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
>25

> <Mean Human Prot binding (% free)>
22.7

> <Mean LogD>
-0.62

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1969
  -OEChem-02281814153D

 78 82  0     1  0  0  0  0  0999 V2000
    0.1443    7.9473   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    6.4186   -3.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043   16.8007    2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7431   17.9450    2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    8.4721   -2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559    9.8542   -2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666   16.4148    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   10.7192   -3.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6343   18.2237    1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    5.8935   -2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   11.6722   -2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0280   15.2774    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   10.5059   -4.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.8228    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    0.7364    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   14.7705   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    1.1606    2.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    0.1107    2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   13.6625   -2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618   11.9730   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    2.0497    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082   14.2256   -0.8304 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5957   13.0740    0.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6454   19.2897    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -0.7493    4.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   12.6955    2.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    2.6175   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    4.1025   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    7.7173   -3.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    6.6485   -0.9034 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   10.3988   -1.8628 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4571   17.2872    0.8179 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   12.5358   -1.7204 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1686   -0.1037    2.7184 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   15.2752   -0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8415   14.4109    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    9.4274   -4.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   11.6327   -4.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    4.5671   -1.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   13.5606    0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   12.2810   -3.2226 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737   16.0514    3.3347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5577   18.8122    4.2685 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    8.5444   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    5.8154   -4.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    2.7794    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.1911    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.0260   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    0.9167    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   15.5612   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   15.2355   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    0.9713    3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    1.8533    3.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    0.7516    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -0.8491    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   14.0761   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868   13.3109   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   11.4661   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976   11.2271   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    2.7805    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   13.8552   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164   12.6528    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6175   18.9725    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8042   19.5721    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3465   20.2152    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -1.6889    3.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -0.0968    4.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -0.9617    4.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   13.0938    2.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   12.6101    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   11.7090    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    2.4405   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    2.0783   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    4.6635   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    4.2949    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768   17.2467   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635   15.9947    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152   11.4966   -5.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 30  2  0  0  0  0
  2 10  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 42  1  0  0  0  0
  4  9  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  2  0  0  0  0
  6  8  2  0  0  0  0
  6 31  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  0  0  0  0
  9 24  1  0  0  0  0
  9 32  1  0  0  0  0
 10 30  1  0  0  0  0
 10 39  1  0  0  0  0
 11 31  2  0  0  0  0
 11 33  1  0  0  0  0
 11 41  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  2  0  0  0  0
 13 37  2  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 34  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 40  1  0  0  0  0
 25 34  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 28 39  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  1  0  0  0
 23 62  1  1  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 32 76  1  0  0  0  0
 35 77  1  0  0  0  0
 38 78  1  0  0  0  0
M  END
> <External_ID>
AZ1969

> <First Sample Reg. Date>
6/18/09

> <SAU Gyr IC50 (µM)>
0.00123

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
1.4

> <Mean LogD>
0.93

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1981
  -OEChem-02281814153D

 54 58  0     0  0  0  0  0  0999 V2000
   -1.9185    1.4061    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    0.0234   -2.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -2.1579    2.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.5877   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -1.1381    4.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    1.1746   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.4476   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -1.0786    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -1.0316    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -2.1959    3.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.4439   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.2909   -4.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.4442    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -1.0401   -2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683   -0.0707    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -3.3089    4.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -4.3544    6.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.0216   -5.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -0.2092   -7.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    2.0059    2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.9743   -6.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    0.2409    2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.6201   -1.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.0727    3.6442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.3402    1.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -4.3583    3.9473 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.9360   -3.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.1285    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -5.0314    5.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.6508   -5.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -4.6722    7.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.3864   -6.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -3.2140    5.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.0142    1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    1.1083    3.1967 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.0049    3.1187 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.3895    4.0503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    2.1631    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.5363   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -2.9724    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.0543   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -1.1110    5.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    1.6586   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.0322   -7.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -0.5513   -6.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    0.0586   -8.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    2.8113    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169    1.5563    3.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    2.4097    3.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    1.7922   -6.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    1.3243   -7.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.2827   -4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -5.9210    5.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.8735   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 23  2  0  0  0  0
  5 10  1  0  0  0  0
  5 24  2  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 22  1  0  0  0  0
 13 25  2  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 15 24  1  0  0  0  0
 15 34  1  0  0  0  0
 16 26  2  0  0  0  0
 16 33  1  0  0  0  0
 17 29  1  0  0  0  0
 17 31  2  0  0  0  0
 17 33  1  0  0  0  0
 18 30  1  0  0  0  0
 18 32  2  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 30  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 27 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <External_ID>
AZ1981

> <First Sample Reg. Date>
11/4/09

> <SAU Gyr IC50 (µM)>
0.00181

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.098

> <Mean Human Prot binding (% free)>
NV

> <Mean LogD>
2.91

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1972
  -OEChem-02281814153D

 79 83  0     1  0  0  0  0  0999 V2000
   -6.2998   -5.8394    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881   -5.5145   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    3.8476   -3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    4.8409   -3.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -4.0736    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    4.1301   -1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -4.6593    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    5.7001   -2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192   -5.5347    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -4.6893    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -2.5037    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    3.3994   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -5.9062    2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    0.1857    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -0.7168    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1537   -5.2463    2.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660   -6.1851    3.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1110   -6.0727    3.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2840   -6.9819    4.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -0.3793   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308    1.2227   -0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2162    0.5342   -1.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8294    6.9055   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4012   -5.3108    7.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1674   -7.6563    7.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -0.4835   -3.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5140   -7.0168    5.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2658   -6.7837    6.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -4.9365   -0.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -2.8374    0.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -4.9575    1.7193 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    5.2582   -1.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8168   -5.8479    2.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3093    0.5416 N   0  0  3  0  0  0  0  0  0  0  0  0
   -8.5672   -6.2727    4.6451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    2.0712   -0.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676    3.9835   -0.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -6.7543    2.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -6.1383    3.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -0.2482   -2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -3.6300    1.9017 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    2.5490   -4.0545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0057    4.9466   -4.6647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484   -6.3023   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995   -5.7158   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.6851    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -0.4269    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -1.5011    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -0.1387    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5540   -5.1901    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0967   -4.2152    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916   -5.2621    4.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -6.7825    3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0678   -5.5393    3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3035   -7.0382    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184   -7.9762    4.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -7.1297    5.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.2220    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -0.9490   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    1.8873    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    1.2830   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    7.8119   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    7.0493   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    6.8498   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151   -4.9352    7.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1722   -5.1718    8.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7048   -4.6911    6.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2265   -7.4195    7.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9356   -7.5079    8.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0207   -8.7174    7.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -1.0828   -3.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    0.4714   -3.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -1.0268   -2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4272   -8.0810    5.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5270   -6.6966    5.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2277   -7.0793    7.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    5.6966   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    1.6396   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -6.9939    3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2 29  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 42  1  0  0  0  0
  4  8  2  0  0  0  0
  4 43  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 41  1  0  0  0  0
  8 23  1  0  0  0  0
  8 32  1  0  0  0  0
  9 31  1  0  0  0  0
  9 33  1  0  0  0  0
 10 29  1  0  0  0  0
 10 31  2  0  0  0  0
 11 30  2  0  0  0  0
 11 34  1  0  0  0  0
 11 41  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  2  0  0  0  0
 13 38  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 35  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 40  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  1  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 32 77  1  0  0  0  0
 36 78  1  0  0  0  0
 39 79  1  0  0  0  0
M  END
> <External_ID>
AZ1972

> <First Sample Reg. Date>
7/22/09

> <SAU Gyr IC50 (µM)>
0.00144

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
<1

> <Mean LogD>
>3

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>

$$$$
AZ1975
  -OEChem-02281814153D

 76 81  0     1  0  0  0  0  0999 V2000
    1.4925   -5.5178   -2.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -2.8691   -3.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140  -14.5769  -10.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985  -15.6871  -11.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -4.9542   -3.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -5.7643   -4.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779  -13.4380  -11.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644   -5.6784   -4.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116  -15.1929  -12.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -3.4326   -2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -7.2972   -6.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331  -12.0155  -10.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203   -4.8489   -4.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526   -9.8658   -8.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -8.4456   -8.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846    0.8202    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    1.0186   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    1.3456    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    1.4862   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -8.7033   -7.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -1.0411   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006  -10.2734   -9.2394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4721  -10.1246   -7.9590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7034   -0.5694   -0.2774 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5332  -15.8788  -13.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363  -11.3042   -5.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -1.1622   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -3.6198   -4.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -4.7671   -1.9825 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.6917   -5.5755 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982  -13.8246  -12.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -8.2992   -7.2487 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.1069    0.1007   -0.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    0.9158   -0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.5823   -1.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246  -11.6163   -9.7637 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357  -11.2908  -11.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803   -3.9909   -3.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -5.0627   -4.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363  -11.0457   -6.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -6.8012   -6.0884 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609  -14.6536   -8.6063 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2668  -17.3277  -10.7238 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -6.5894   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -1.7974   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -9.9272   -9.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240  -10.5658   -8.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847   -8.2279   -8.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -7.7220   -9.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343    0.1500    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    1.6522    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218    1.8826   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    0.5160   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    2.4411    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    0.9848    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021    1.2176   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    2.5819   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -7.9965   -8.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -8.6656   -6.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -1.5629   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -1.7674    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -9.6241  -10.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217  -10.3684   -8.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -0.9476    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419  -16.0692  -14.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169  -15.2879  -14.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518  -16.8487  -13.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206  -12.0101   -5.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504  -11.7180   -6.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722  -10.3672   -5.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -0.7978   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.8612   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676  -13.1965  -13.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -3.0310   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969  -12.2904   -9.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -4.4975   -4.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  2  0  0  0  0
  2 10  2  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3 42  1  0  0  0  0
  4  9  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  0  0  0  0
  9 25  1  0  0  0  0
  9 31  1  0  0  0  0
 10 29  1  0  0  0  0
 10 35  1  0  0  0  0
 11 30  2  0  0  0  0
 11 32  1  0  0  0  0
 11 41  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  2  0  0  0  0
 13 38  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  1  0  0  0  0
 24 34  1  0  0  0  0
 26 40  1  0  0  0  0
 27 35  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  1  0  0  0
 23 63  1  1  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 31 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 39 76  1  0  0  0  0
M  END
> <External_ID>
AZ1975

> <First Sample Reg. Date>
8/21/09

> <SAU Gyr IC50 (µM)>
0.000986

> <SAU Gyr Ki (µM)>

> <Sau516 MIC (µg/ml)>

> <Sau516  MIC (µM)>
0.39

> <Mean Human Prot binding (% free)>
2.9

> <Mean LogD>
1.33

> <Determination of pKa HA1>

> <Determination of pKa HA2>

> <Determination of pKa B1>

> <Determination of pKa B2>

> <Sirius pKa>
12.13; 8.28; 5.32; 2.30

$$$$
