acetsali
  -ISIS-  

 21 21  0  0  1  0  0  0  0  0999 V2000
    0.0042    1.3712    0.2551 C   0  0  0  0  0
    0.0001   -0.0017   -0.0272 C   0  0  0  0  0
    1.2072    2.0810    0.2142 C   0  0  0  0  0
   -1.2545    2.0637    0.5875 C   0  0  0  0  0
    1.1888   -0.6415   -0.3441 C   0  0  0  0  0
   -1.1620   -0.7016    0.0089 O   0  0  0  0  0
    2.3790    1.4290   -0.1026 C   0  0  0  0  0
   -1.2461    3.3836    0.8583 O   0  0  0  0  0
   -2.2992    1.4441    0.6171 O   0  0  0  0  0
    2.3705    0.0720   -0.3815 C   0  0  0  0  0
   -1.1435   -2.0401   -0.1003 C   0  0  0  0  0
   -2.4374   -2.8054   -0.2060 C   0  0  0  0  0
   -0.0895   -2.6306   -0.1137 O   0  0  0  0  0
    1.2184    3.1391    0.4302 H   0  0  0  0  0
    1.1904   -1.6992   -0.5624 H   0  0  0  0  0
    3.3083    1.9785   -0.1343 H   0  0  0  0  0
   -2.0715    3.8378    1.0762 H   0  0  0  0  0
    3.2936   -0.4309   -0.6292 H   0  0  0  0  0
   -2.2236   -3.8712   -0.2864 H   0  0  0  0  0
   -3.0417   -2.6220    0.6824 H   0  0  0  0  0
   -2.9828   -2.4766   -1.0907 H   0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
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 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <Energy>
1

> <Color>
red

$$$$
acyclovi
  -ISIS-  

 27 28  0  0  1  0  0  0  0  0999 V2000
   -0.0169    1.3953    0.0097 C   0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0
    1.2926    1.7928   -0.0007 N   0  0  0  0  0
   -1.1880    2.0423    0.0292 N   0  0  0  0  0
    1.3016   -0.3886   -0.0125 N   0  0  0  0  0
   -1.2306   -0.6979    0.0096 C   0  0  0  0  0
    2.0630    0.6663   -0.0141 C   0  0  0  0  0
    1.7786    3.1748    0.0017 C   0  0  0  0  0
   -2.3267    1.3860    0.0413 C   0  0  0  0  0
   -2.3731    0.0238    0.0241 N   0  0  0  0  0
   -1.2616   -1.9167    0.0030 O   0  0  0  0  0
    3.2075    3.1773   -0.0118 O   0  0  0  0  0
   -3.5029    2.0926    0.0612 N   0  0  0  0  0
    3.6183    4.5460   -0.0088 C   0  0  0  0  0
    5.1464    4.6199   -0.0229 C   0  0  0  0  0
    5.6437    3.9759   -1.1976 O   0  0  0  0  0
    3.1428    0.6526   -0.0248 H   0  0  0  0  0
    1.4060    3.6925   -0.8822 H   0  0  0  0  0
    1.4228    3.6836    0.8976 H   0  0  0  0  0
   -3.2305   -0.4299    0.0298 H   0  0  0  0  0
   -3.4861    3.0624    0.0661 H   0  0  0  0  0
   -4.3512    1.6222    0.0703 H   0  0  0  0  0
    3.2222    5.0461   -0.8926 H   0  0  0  0  0
    3.2390    5.0372    0.8873 H   0  0  0  0  0
    5.4597    5.6639   -0.0206 H   0  0  0  0  0
    5.5425    4.1198    0.8609 H   0  0  0  0  0
    6.6077    4.0449   -1.1673 H   0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <Energy>
2

> <Color>
blue

$$$$
alprenol
  -ISIS-  

 41 41  0  0  1  0  0  0  0  0999 V2000
   -0.0167    1.3829    0.0096 C   0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0
    1.1501    2.0795    0.0022 O   0  0  0  0  0
   -1.2290    2.0579    0.0191 C   0  0  0  0  0
   -1.1856   -0.7100    0.0096 C   0  0  0  0  0
    1.3169   -0.7404   -0.0140 C   0  0  0  0  0
    0.8037    3.4658    0.0130 C   0  0  0  0  0
   -2.4136    1.3476    0.0208 C   0  0  0  0  0
   -2.3921   -0.0351    0.0243 C   0  0  0  0  0
    1.7420   -0.9782   -1.4401 C   0  0  0  0  0
    2.0794    4.3104    0.0054 C   0  0  0  0  0
    2.8752   -0.4866   -1.8764 C   0  0  0  0  0
    1.7084    5.7947    0.0169 C   0  0  0  0  0
    2.8595    4.0054    1.1631 O   0  0  0  0  0
    2.9333    6.6056    0.0095 N   0  0  0  0  0
    2.5086    8.0119    0.0211 C   0  0  0  0  0
    2.3749    8.4923    1.4676 C   0  0  0  0  0
    3.5501    8.8652   -0.7055 C   0  0  0  0  0
   -1.2463    3.1377    0.0254 H   0  0  0  0  0
   -1.1715   -1.7898    0.0037 H   0  0  0  0  0
    2.0734   -0.1441    0.4961 H   0  0  0  0  0
    1.2037   -1.6972    0.4957 H   0  0  0  0  0
    0.2086    3.6984   -0.8701 H   0  0  0  0  0
    0.2256    3.6889    0.9098 H   0  0  0  0  0
   -3.3574    1.8726    0.0282 H   0  0  0  0  0
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    1.1125   -1.5538   -2.1025 H   0  0  0  0  0
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    3.5048    0.0891   -1.2141 H   0  0  0  0  0
    3.1800   -0.6570   -2.8984 H   0  0  0  0  0
    1.1133    6.0273   -0.8662 H   0  0  0  0  0
    1.1303    6.0178    0.9136 H   0  0  0  0  0
    2.3127    4.2166    1.9322 H   0  0  0  0  0
    3.3986    6.4360    0.8886 H   0  0  0  0  0
    1.5467    8.1051   -0.4830 H   0  0  0  0  0
    3.3368    8.3991    1.9718 H   0  0  0  0  0
    2.0598    9.5357    1.4762 H   0  0  0  0  0
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    4.5120    8.7719   -0.2013 H   0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19  4  1  0  0  0  0
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 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
 28 11  1  0  0  0  0
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 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
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 33 14  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 36 17  1  0  0  0  0
 37 17  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 18  1  0  0  0  0
 41 18  1  0  0  0  0
M  END
> <Energy>
3

> <Color>
green

$$$$
aminopy
  -ISIS-  

 34 35  0  0  1  0  0  0  0  0999 V2000
    0.0788    1.3905   -0.0183 N   0  0  0  0  0
    0.1480   -0.0043   -0.0892 C   0  0  0  0  0
    1.1181    2.2438   -0.1178 C   0  0  0  0  0
   -1.0837    2.1514    0.1629 N   0  0  0  0  0
    0.8490   -0.6147   -1.1211 C   0  0  0  0  0
   -0.4794   -0.7824    0.8755 C   0  0  0  0  0
    0.6083    3.5618    0.0080 C   0  0  0  0  0
    2.2850    1.9380   -0.2852 O   0  0  0  0  0
   -0.7283    3.4787    0.1771 C   0  0  0  0  0
   -2.4421    1.6235    0.3118 C   0  0  0  0  0
    0.9154   -1.9927   -1.1883 C   0  0  0  0  0
   -0.4091   -2.1595    0.8025 C   0  0  0  0  0
    1.3655    4.7514   -0.0387 N   0  0  0  0  0
   -1.6702    4.6426    0.3483 C   0  0  0  0  0
    0.2850   -2.7643   -0.2297 C   0  0  0  0  0
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   -2.8665    1.9729    1.2531 H   0  0  0  0  0
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    1.4600   -2.4680   -1.9907 H   0  0  0  0  0
   -0.8967   -2.7650    1.5522 H   0  0  0  0  0
   -2.6786    4.2704    0.5293 H   0  0  0  0  0
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    0.3384   -3.8416   -0.2845 H   0  0  0  0  0
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    0.3253    6.0212    1.2668 H   0  0  0  0  0
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    2.9878    5.3755   -1.2123 H   0  0  0  0  0
    3.3810    5.0047    0.4836 H   0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
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 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20 10  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
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 25 14  1  0  0  0  0
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 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 17  1  0  0  0  0
 34 17  1  0  0  0  0
M  END
> <Energy>
4.5

$$$$
atenolol
  -ISIS-  

 41 41  0  0  1  0  0  0  0  0999 V2000
   -0.0167    1.3833    0.0096 C   0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0
    1.1763    2.0908    0.0021 C   0  0  0  0  0
   -1.2021    2.0479    0.0189 O   0  0  0  0  0
    1.2081   -0.6771   -0.0131 C   0  0  0  0  0
    2.3801    1.4128   -0.0131 C   0  0  0  0  0
   -0.8934    3.4431    0.0250 C   0  0  0  0  0
    2.3962    0.0305   -0.0211 C   0  0  0  0  0
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    3.7106   -0.7064   -0.0376 C   0  0  0  0  0
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    4.1349   -0.9449   -1.4639 C   0  0  0  0  0
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    5.2882   -1.5916   -1.7246 N   0  0  0  0  0
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   -2.5801    8.4253    1.5026 C   0  0  0  0  0
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    5.8452   -1.9036   -0.9943 H   0  0  0  0  0
   -1.7693    8.0604   -0.4596 H   0  0  0  0  0
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   -1.8146    7.8379    2.0096 H   0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20  2  1  0  0  0  0
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 38 18  1  0  0  0  0
 39 19  1  0  0  0  0
 40 19  1  0  0  0  0
 41 19  1  0  0  0  0
M  END
> <Energy>
-3.5

> <Color>
purple

$$$$
caffeine
  -ISIS-  

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   -0.0168    1.3850    0.0097 C   0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0
    1.2064    2.0895    0.0018 C   0  0  0  0  0
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    1.2244   -0.6561   -0.0136 N   0  0  0  0  0
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    1.2160    3.3074    0.0078 O   0  0  0  0  0
   -2.0702    0.6164    0.0337 C   0  0  0  0  0
   -1.8728    3.1206    0.0443 C   0  0  0  0  0
    2.3684    0.0538   -0.0211 C   0  0  0  0  0
    1.2722   -2.1203   -0.0224 C   0  0  0  0  0
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    3.4318   -0.5360   -0.0344 O   0  0  0  0  0
   -3.1490    0.5658    0.0482 H   0  0  0  0  0
   -2.0173    3.4652   -0.9797 H   0  0  0  0  0
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    0.7792   -2.5053    0.8702 H   0  0  0  0  0
    0.7619   -2.4952   -0.9096 H   0  0  0  0  0
    4.4621    1.4096   -0.0330 H   0  0  0  0  0
    3.6909    2.7539   -0.9084 H   0  0  0  0  0
    3.7079    2.7443    0.8714 H   0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
M  END
> <Energy>
0

> <Color>
black

$$$$
