Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    0.8325   -4.7001    5.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -3.8142    4.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -5.6371    5.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -3.8652    3.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -5.6881    3.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -4.8022    2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -3.9672    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -4.8576    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -4.0880    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -4.6611    6.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -3.0853    5.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -6.3277    5.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -3.1709    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731   -6.4213    3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -4.5640    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   -5.8897    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -3.0137   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    6.1829   -4.5432    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134   -5.4844   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620   -3.6949    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -5.5773   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -3.7878    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018   -4.7290    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -3.9375   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.8286    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -4.0295   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658   -4.4719    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -6.1457   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9830   -2.9627    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -6.3135   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -3.1226    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -5.8679    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -4.5636    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -3.0362    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    1.0172   -9.0009   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -8.2173    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -8.4297   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -6.8624    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -7.0749   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -6.2912    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -3.9375   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.8286    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -4.0295   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946  -10.0562   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -8.6621    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -9.0398   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -6.2594    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -6.6384   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -4.5138    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -4.6658    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -3.0362    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.0407   -8.7220   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -8.7211   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -7.5435   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -7.5417    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -6.3641   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -6.3632    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -4.2781    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -5.0896    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -4.7009   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -9.6408   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -9.6389    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -7.5440   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -7.5504    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -5.4506   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -5.3254    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -4.4656    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -2.7784    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.6850   -5.1693   -5.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -4.5529   -4.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928   -5.6392   -4.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -4.4064   -2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -5.4926   -3.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -4.8763   -2.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -3.4199   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -4.7182   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -3.1076   -1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -5.2845   -6.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -4.1880   -4.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -6.1200   -5.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -3.9247   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -5.8617   -3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -4.7666   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -5.5551   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -3.0116    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.3139   -6.2522    2.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -6.7549    2.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -5.3219    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -6.3275    1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -4.8944    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -5.3972    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -3.7142    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -4.9351    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -3.6876    2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -6.5861    2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -7.4801    3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -4.9311    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -6.7245    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -4.1693   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -5.7487    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -4.7030   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.7890   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.8462   -7.7991    3.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -6.4875    3.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -8.2564    2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -5.6331    2.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -7.4019    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -6.0902    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -4.3856   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -5.1683    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -4.9129   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -8.4647    4.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -6.1317    4.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -9.2778    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -4.6126    3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -7.7668    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -4.4610    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448   -5.7468   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -2.6971    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    5.3934   -6.1418   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037   -6.9877   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -4.9491   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -6.6408   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710   -4.6022    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -5.4480   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -4.2610   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -5.0728    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.3822   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.6671   -1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.4304   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717   -6.4127   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332   -7.9169   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756   -4.2908   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -7.3059   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509   -3.6709    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -5.9818    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -4.4959    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -2.7914    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    4.2385   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.4250   -6.3034    4.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -5.0901    4.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -7.1225    3.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -4.6957    3.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -6.7282    2.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457   -5.5148    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -4.2781    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -5.0896    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    3.4671   -0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -4.7009   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    2.0563   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -6.6109    5.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -4.4527    5.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785   -8.0677    3.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -3.7485    3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -7.3727    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -4.4964    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -5.9744    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -2.7784    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    2.8421   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.9554   -8.3572    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -7.4577   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -8.1456    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -6.3464   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -7.0343    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -6.1347    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -3.7142    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -4.9351    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -3.6876    2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -9.2232    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -7.6229   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -8.8463    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -5.6507   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -6.8774    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -4.6814   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -5.1792    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.7890   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    3.2848   -8.2136   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -7.6512   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   -7.6411    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -6.5162   -1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -6.5061    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -5.9436   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -3.4199   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -4.7182   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -3.1076   -1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -9.0982   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -8.0975   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -8.0794    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -6.0847   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -6.0668    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -4.7384   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -4.7280   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -3.0116    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    0.3758   -9.0122    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -8.4868    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -8.1885   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -7.1378    1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -6.8394   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -6.3141    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -3.9672    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -4.8576    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    3.4671   -0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -4.0880    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    2.0563   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587  -10.0629    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   -9.1283    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -8.5974   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -6.7371    2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -6.2052   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -4.7310    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -4.5111    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -3.0137   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    2.8421   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.0986   -3.2781    4.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -2.9835    3.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -4.1609    4.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -3.5717    2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -4.7491    3.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -4.4545    2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -4.2781    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -5.0896    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -4.7009   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -2.8211    5.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -2.2970    3.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -4.3913    5.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -3.3361    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -5.4356    3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969   -5.2321    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -6.0884    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -2.7784    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    4.3650   -2.6559    3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -3.1151    1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -2.9023    3.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -3.8207    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -3.6079    2.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -4.0671    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -3.9375   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.8286    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -4.0295   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885   -2.1076    3.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470   -2.9242    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -2.5459    4.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326   -4.1745    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -3.7951    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -5.5589   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -5.4031    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -3.0362    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.7886   -7.0583   -3.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883   -6.0164   -3.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -7.4376   -2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -5.3537   -2.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -6.7750   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268   -5.7330   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -3.8213    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -5.0179   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -3.8988    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -7.5751   -4.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -5.7217   -4.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -8.2495   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -4.5429   -2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -7.0772   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -4.6817   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -5.7138    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.7079   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    0.4793   -8.0214    2.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -8.0745    1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -6.9932    2.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -7.0993    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -6.0180    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -6.0711    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -3.8213    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -5.0179   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -3.8988    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468   -8.7815    3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -8.8756    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -6.9522    3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -7.1485    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -5.2206    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -5.4573   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -4.6673   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.7079   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.5685   -4.2530   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -4.7080    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -4.0197   -2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -4.9296    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -4.2413   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -4.6963   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -3.7142    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -4.9351    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -3.6876    2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -4.0817   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -4.8908    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -3.6665   -3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -5.2840    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -4.0567   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -5.7582    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -5.2552   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.7890   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.2200   -4.1363   -2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -4.2260   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -4.2357   -3.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -4.4150   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -4.4247   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -4.5144   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -3.4199   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -4.7182   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -3.1076   -1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -3.9904   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447   -4.1497   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -4.1669   -4.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -4.4836    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -4.5009   -3.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -5.3034   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -5.3084   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -3.0116    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    3.6668   -2.7012    3.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200   -2.9024    2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -3.2004    4.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -3.6026    1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -3.9007    3.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -4.1018    2.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -3.9672    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -4.8576    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.3822   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -4.0880    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.4304   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -2.1571    4.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314   -2.5147    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -3.0449    5.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -3.7544    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -4.2858    4.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -5.3995    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -5.6155    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -3.0137   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    4.2385   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.4244   -6.3012    4.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -7.0950    4.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   -5.1142    4.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -6.7018    2.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -4.7210    3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457   -5.5148    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -4.2781    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -5.0896    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -4.7009   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -6.6082    5.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -8.0198    4.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -4.4964    4.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -7.3265    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -3.7945    2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -4.4964    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -5.9744    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -2.7784    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    5.3928   -6.1423   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -6.9759   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788   -4.9615   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -6.6288    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -4.6144   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -5.4480   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -4.2610   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -5.0728    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.6671   -1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3712   -6.4121   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -7.8949    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -4.3117   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -7.2845    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -3.6925   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -5.9818    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -4.4959    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -2.7914    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.4807   -5.8256    4.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -4.6842    3.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -6.7225    3.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -4.4395    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -6.4778    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -5.3364    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -4.2610   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -5.0728    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.6671   -1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -6.0166    5.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -3.9863    4.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -7.6118    3.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -3.5475    2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -7.1821    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -4.5424    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -6.0248   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -2.7914    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.3198   -8.7853    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -8.6786    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108   -7.6866    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -7.4732    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -6.4812    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -6.3744    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -4.2610   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -5.0728    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.6671   -1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -9.7244    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -9.5343    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -7.7696    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -7.3992    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -5.6304    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -4.4674    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -5.2678   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -2.7914    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    0.3745   -9.0121    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -8.6447    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -8.0305   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -7.2957    1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -6.6815   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -6.3141    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -3.9672    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -4.8576    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -4.0880    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571  -10.0626    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -9.4089    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -8.3162   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   -7.0188    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -5.9236   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -4.7310    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -4.5111    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -3.0137   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    5.2311   -3.1809    1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778   -4.0397    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812   -2.9367    2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -4.6542   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -3.5512    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -4.4100    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -4.2610   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -5.0728    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.3822   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.6671   -1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.4304   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -2.7036    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -4.2308   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226   -2.2690    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -5.3216   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -3.3549    2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -6.0568   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -5.2529    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -2.7914    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    4.2385   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    4.5642   -5.6967   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   -6.6146   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -4.5819   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -6.4177   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -4.3850    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -5.3029    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -4.2781    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -5.0896    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -4.7009   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874   -5.8509   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -7.4833   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357   -3.8676   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -7.1380   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -3.5134    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -6.0611    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -4.5796    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -2.7784    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    4.3668   -2.6557    3.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -3.8527    3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -2.1644    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -4.5584    2.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -2.8701    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -4.0671    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -3.9375   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.8286    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.3822   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -4.0295   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.4304   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -2.1057    3.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -4.2349    4.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -1.2320    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -5.4903    2.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -2.4798   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -5.5589   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -5.4031    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -3.0362    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    4.2385   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    1.2930   -6.0573   -4.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -7.0257   -3.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -4.7146   -4.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -6.6515   -2.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -4.3403   -3.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -5.3088   -2.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.6682   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -4.9041   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -3.5971   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -6.3490   -5.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -8.0713   -4.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -3.9605   -5.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -7.4129   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -3.2918   -2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -4.7176   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -5.7295   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.8237    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.2804   -4.6998   -4.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -4.2110   -3.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -5.2919   -4.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -4.3143   -2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -5.3951   -2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -4.9063   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -3.8213    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -5.0179   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -3.8988    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -4.6205   -5.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -3.7509   -3.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -5.6735   -4.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -3.9305   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -5.8579   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -5.1365    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -5.9215   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.7079   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.5568   -7.2439    2.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -7.8956    1.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -5.8733    3.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -7.1766    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -5.1543    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -5.8060    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8381    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -5.0293    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -3.9319    1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -7.8037    3.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -8.9626    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -5.3654    3.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -7.6928    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -4.0867    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -5.6917   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -4.6730   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.6952   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    3.2100   -7.0133   -1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -7.5750   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -5.7518   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -6.8752   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -5.0520   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -5.6137    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -3.9672    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -4.8576    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.3822   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -4.0880    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.4304   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -7.5589   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -8.5577   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341   -5.3147   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -7.3206    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745   -4.0697    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448   -5.5664    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -4.2370    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -3.0137   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    4.2385   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.7008   -6.3580   -2.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -5.4107   -3.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424   -6.8433   -1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -4.9486   -2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -6.3811   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -5.4338   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -3.7142    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -4.9351    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -3.6876    2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -6.7188   -3.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -5.0336   -4.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -7.5817   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -4.2102   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -6.7648    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -4.6909   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   -5.7314    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.7890   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    0.5806   -4.4203    4.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -4.7547    4.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -4.3290    3.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -4.9977    2.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -4.5720    2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -4.9064    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -4.3856   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -5.1683    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -4.9129   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   -4.2324    5.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -4.8269    5.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -4.0697    4.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -5.2575    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -4.4984    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -4.9184    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -6.2382    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -2.6971    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    3.3966   -7.8982   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -8.3170   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -6.5478   -1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -7.3856   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -5.6164   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -6.0353   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8381    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -5.0293    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -3.9319    1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -8.6237   -2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -9.3685   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -6.2215   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -7.7211   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654   -4.5665   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -4.6684   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -5.5124    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.6952   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.5199   -4.8330    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -5.4895   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -4.2402    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   -5.5533   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -4.3040    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   -4.9606    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8381    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -5.0293    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -3.9319    1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -4.7822    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076   -5.9502   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -3.7280    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -6.0672   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -3.8394    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -5.9456    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -5.0966   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.6952   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.0269   -6.5224    2.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -6.9565    2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -5.5630    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -6.4312    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -5.0377    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -5.4718    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.6682   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -4.9041   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -3.5971   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -6.9326    3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -7.7044    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -5.2256    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -6.7752    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -4.2905    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -5.6668   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -4.6497   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.8237    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.2532   -8.3761    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -8.5197    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -7.1052    2.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -7.3923   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131   -5.9779    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -6.1214    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.6682   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -4.9041   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -3.5971   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -9.2541    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -9.5092   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253   -6.9932    3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -7.5138   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -4.9917    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -5.1084   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -4.6874   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.8237    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    0.5805   -4.4217    4.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -3.6357    4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -5.4501    4.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -3.8780    2.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -5.6924    2.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -4.9064    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -4.3856   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -5.1683    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    3.4671   -0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -4.9129   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    2.0563   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -4.2337    5.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -2.8356    4.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -6.0629    4.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -3.2604    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -6.4957    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -4.9184    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -6.2382    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -2.6971    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    2.8421   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.8014   -7.1124    2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -6.7238    3.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -6.7596    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -5.9822    2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -6.0180    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -5.6293    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -3.9375   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.8286    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -4.0295   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -7.6910    3.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -6.9994    4.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -7.0629    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   -5.6836    2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -5.7475   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -4.2047    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -5.5052   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -3.0362    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.8007   -7.1136    2.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -5.8480    3.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -7.6372    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897   -5.1058    2.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -6.8950    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -5.6293    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -3.9375   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.8286    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    3.4671   -0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -4.0295   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    2.0563   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -7.6919    3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   -5.4406    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -8.6230    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -4.1204    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -7.3109   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -4.2047    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -5.5052   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -3.0362    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    2.8421   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    3.2083   -7.0150   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -6.6516   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -6.6776   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -5.9510    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202   -5.9770   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -5.6137    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -3.9672    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -4.8576    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -4.0880    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -7.5593   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -6.9132   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -6.9594   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -5.6722    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -5.7186   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448   -5.5664    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -4.2370    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -3.0137   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    5.3040   -4.2955   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -4.6745    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -4.1997   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464   -4.9580    1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -4.4831   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -4.8623    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -4.3856   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -5.1683    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -4.9129   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504   -4.0735   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148   -4.7481    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -3.9035   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -5.2528    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -4.4060   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -6.2406    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -4.9515    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -2.6971    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    3.8762   -7.6719   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -8.0442   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -6.4868   -2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -7.2313    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -5.6739   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -6.0462   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -4.3856   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -5.1683    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    3.4671   -0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -4.9129   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    2.0563   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -8.3043   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322   -8.9664    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -6.1961   -3.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -7.5294    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -4.7524   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -5.7832    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -4.4601    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -2.6971    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    2.8421   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.3133   -6.2521    2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -7.1755    1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -4.9012    2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -6.7481    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -4.4738    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -5.3972    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -3.7142    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -4.9351    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    2.8996   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -3.6876    2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    3.5260    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428   -6.5850    2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -8.2273    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265   -4.1819    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -7.4747    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -3.4193    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -5.7487    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -4.7030   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.7890   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    4.4267    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    1.4340   -5.4865   -4.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -5.9103   -3.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -4.9144   -3.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -5.7620   -2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -4.7661   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -5.1899   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8381    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -5.0293    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -3.9319    1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -5.6032   -5.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -6.3567   -4.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -4.5853   -3.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -6.0949   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -4.3192   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -4.9223    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -5.9360    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.6952   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.3184   -8.7865    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -7.6322    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -8.7348    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -6.4261    1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -7.5288    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -6.3744    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -4.2610   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -5.0728    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    3.5014   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.6671   -1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    2.0121   -2.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -9.7258    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -7.6724    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -9.6336   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -5.5317    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -7.4980   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -4.4674    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -5.2678   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -2.7914    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    2.7965   -2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.4810   -5.8242    4.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -5.7235    4.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -5.6810    2.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -5.4796    2.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -5.4371    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -5.3364    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -4.2610   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -5.0728    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    3.4671   -0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.6671   -1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    2.0563   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   -6.0155    5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -5.8361    4.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -5.7604    2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -5.4025    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -5.3268    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -4.5424    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -6.0248   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -2.7914    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    2.8421   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    0.7520   -7.1815    2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -7.2269    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -6.3361    2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -6.4270    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -5.5363    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358   -5.5817    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -3.4199   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -4.7182   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -3.1076   -1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -7.8033    3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -7.8842    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -6.2997    2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -6.4691   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -4.8809    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -5.2752   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -4.4812   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -3.0116    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.0989   -3.2769    4.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -4.0768    3.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -3.0657    4.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -4.6656    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -3.6545    2.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -4.4545    2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -4.2781    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -5.0896    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.3822   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -4.7009   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.4304   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -2.8196    5.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -4.2422    4.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4438    4.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   -5.2873    2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -3.4843    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969   -5.2321    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -6.0884    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -2.7784    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    4.2385   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    3.8772   -7.6714   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -8.1724   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -6.3578   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -7.3598   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -5.5452   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -6.0462   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -4.3856   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -5.1683    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    3.5014   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -4.9129   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    2.0121   -2.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -8.3047   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -9.1955   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -5.9677   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -7.7586   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -4.5229   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -5.7832    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -4.4601    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -2.6971    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    2.7965   -2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.9845   -4.2040   -3.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -5.1762   -2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -3.4593   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -5.4037   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -3.6869   -2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -4.6591   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.6682   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -4.9041   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.8531   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -3.5971   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.5855    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -4.0278   -4.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -5.7568   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -2.7031   -4.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539   -6.1632   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -3.1018   -2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -5.2760    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -5.6918   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.8237    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    4.4877    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.5897   -5.6628    1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972   -6.2691    2.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -4.8474    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -6.0598    1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -4.6382    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -5.2444    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -3.8213    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -5.0179   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    2.8996   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -3.8988    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    3.5260    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978   -5.8269    2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -6.9049    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -4.3762    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -6.5361    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -4.0012   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -5.9122   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -4.8749   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.7079   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    4.4267    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.5201   -4.8321    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -5.4460    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -4.2825   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -5.5102    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -4.3467   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   -4.9606    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8381    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -5.0293    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    2.9171   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -3.9319    1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    3.5049   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -4.7835    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -5.8750    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -3.8055   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -5.9903    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -3.9156   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -5.9456    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -5.0966   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.6952   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    4.4061   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    6.1829   -4.5434    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5799   -5.7365    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954   -3.4430   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894   -5.8293    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049   -3.5358   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018   -4.7290    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -3.9375   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.8286    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    2.8387   -1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -4.0295   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    2.8508   -1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -4.4709    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929   -6.5931    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645   -2.5136   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -6.7631    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -2.6734   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -5.8679    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -4.5636    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -3.0362    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    3.6484   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    0.8339   -4.6980    5.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -5.8653    5.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -3.5828    4.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -5.9173    3.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -3.6349    3.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -4.8022    2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -3.9672    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -4.8576    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.3822   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -4.0880    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.4304   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -4.6581    6.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -6.7340    5.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -2.6743    5.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -6.8310    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -2.7611    2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -4.5640    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   -5.8897    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -3.0137   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    4.2385   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.7008   -6.3567   -2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -6.5357   -2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -5.7163   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -6.0742   -1.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638   -5.2548   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -5.4338   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -3.7142    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -4.9351    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    2.8996   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -3.6876    2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    3.5260    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -6.7173   -3.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -7.0353   -3.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -5.5778   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -6.2179   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -4.7569   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -4.6909   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   -5.7314    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.7890   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    4.4267    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.0248   -6.5236    2.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -6.6708    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -5.8503    2.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -6.1450    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573   -5.3245    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -5.4718    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.6682   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -4.9041   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    2.8996   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -3.5971   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    3.5260    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -6.9319    3.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -7.1941    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -5.7345    3.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -6.2647   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -4.8016    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -5.6668   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -4.6497   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.8237    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    4.4267    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    1.0151   -9.0006   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -8.6081    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -8.0384   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -7.2534    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -6.6837   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -6.2912    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -3.9375   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.8286    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    3.5014   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -4.0295   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    2.0121   -2.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916  -10.0555   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -9.3572    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -8.3436   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -6.9569    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -5.9410   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -4.5138    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -4.6658    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -3.0362    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    2.7965   -2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    5.3040   -4.2939   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714   -5.3206   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -3.5515    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -5.6047   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -3.8356    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -4.8623    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -4.3856   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -5.1683    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    2.8387   -1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -4.9129   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    2.8508   -1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510   -4.0737   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -5.8995   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851   -2.7528    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -6.4064   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -3.2518    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -6.2406    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -4.9515    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -2.6971    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    3.6484   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    0.7498   -7.1806    2.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -7.3243    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -6.2376    2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -6.5248    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -5.4381    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358   -5.5817    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -3.4199   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -4.7182   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    2.9171   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -3.1076   -1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    3.5049   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -7.8041    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -8.0592    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -6.1263    2.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -6.6435   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -4.7060    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -5.2752   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -4.4812   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -3.0116    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    4.4061   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    5.2321   -3.1817    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -4.0213    2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -2.9561    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -4.6355    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -3.5703   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -4.4100    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -4.2610   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -5.0728    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    2.8387   -1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.6671   -1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    2.8508   -1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -2.7025    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277   -4.1962    3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685   -2.3016   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -5.2883    2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -3.3888   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -6.0568   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -5.2529    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -2.7914    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    3.6484   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.8467   -7.7972    3.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -8.1248    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -6.6162    2.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -7.2713    1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098   -5.7628    2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -6.0902    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -4.3856   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -5.1683    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    3.5014   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -4.9129   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    2.0121   -2.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -8.4626    4.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -9.0448    3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -6.3615    3.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -7.5345    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -4.8447    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -4.4610    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448   -5.7468   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -2.6971    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    2.7965   -2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    3.9206   -2.8562    4.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -2.8663    3.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -3.2204    4.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -3.2406    2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -3.5947    3.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -3.6048    2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -2.8441    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -4.0088    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -1.8743   -0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -2.5660    5.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   -2.5837    3.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -3.2137    5.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -3.2453    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -3.8769    3.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -4.4964    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -4.7526    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -3.8634    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    6.1829   -4.5447    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -4.8427    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205   -4.3388   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -4.9349    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -4.4309   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018   -4.7290    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -3.9375   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.8286    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.3822   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -4.0295   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.4304   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -4.4716    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483   -5.0020    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -4.1057   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835   -5.1677    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -4.2691   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -5.8679    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -4.5636    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -3.0362    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    4.2385   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.5884   -5.6640    1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -6.0349    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -5.0831    2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -5.8252   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -4.8734    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -5.2444    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -3.8213    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -5.0179   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    2.9171   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -3.8988    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    3.5049   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -5.8261    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -6.4862    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143   -4.7932    3.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -6.1176   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -4.4204    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -5.9122   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -4.8749   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.7079   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    4.4061   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    4.5632   -5.6985   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868   -5.6373    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -5.5619   -1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -5.4395    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -5.3641   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -5.3029    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -4.2781    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -5.0896    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    3.5014   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -4.7009   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    2.0121   -2.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -5.8512   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275   -5.7426    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -5.6084   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -5.3933    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -5.2588   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -6.0611    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -4.5796    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -2.7784    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    2.7965   -2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    1.0158   -9.0006   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -8.5013    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -8.1452   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -7.1466    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -6.7905   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -6.2912    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -3.9375   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.8286    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.3822   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -4.0295   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.4304   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933  -10.0558   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -9.1674    1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -8.5338   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -6.7663    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -6.1315   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -4.5138    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -4.6658    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -3.0362    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    4.2385   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.0387   -8.7231   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -8.0673   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -8.1990   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -6.8873    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -7.0190   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -6.3632    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -4.2781    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -5.0896    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.3822   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -4.7009   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.4304   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -9.6411   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -8.4746   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -8.7087   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -6.3832    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -6.6181   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -5.3254    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -4.4656    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -2.7784    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    4.2385   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    0.8326   -4.6987    5.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -4.9544    4.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -4.4948    4.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -5.0061    3.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -4.5465    3.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -4.8022    2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -3.9672    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -4.8576    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    3.4671   -0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -4.0880    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    2.0563   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -4.6598    6.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -5.1142    5.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -4.2968    5.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -5.2057    3.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -4.3863    3.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -4.5640    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   -5.8897    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -3.0137   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    2.8421   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    5.4780   -6.0446   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580   -6.4552   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624   -4.9732   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -5.7943   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268   -4.3123    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   -4.7228    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -2.8441    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -4.0088    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -1.8743   -0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -6.5602   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -7.2901   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901   -4.6539   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -6.1210   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -3.4784    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -4.7173    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -3.6358    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -3.8634    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.8471   -7.7981    3.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -7.2406    3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -7.5017    2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373   -6.3867    2.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -6.6478    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -6.0902    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -4.3856   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -5.1683    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.3822   -1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -4.9129   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.4304   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -8.4640    4.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -7.4721    4.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -7.9364    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -5.9568    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -6.4224    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -4.4610    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448   -5.7468   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -2.6971    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    4.2385   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.5695   -4.2533   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -5.1807   -1.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405   -3.5473   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -5.4023   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -3.7688    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -4.6963   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -3.7142    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -4.9351    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    2.8996   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -3.6876    2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    3.5260    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627   -4.0800   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -5.7298   -2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -2.8243    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -6.1270   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387   -3.2142    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -5.7582    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -5.2552   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.7890   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    4.4267    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    1.2947   -6.0590   -4.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -5.1749   -4.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -6.5680   -3.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -4.7998   -3.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -6.1929   -2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -5.3088   -2.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.6682   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -4.9041   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.0442   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -3.5971   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    3.3423    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -6.3520   -5.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -4.7793   -5.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -7.2572   -4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -4.1103   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -6.5944   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -4.7176   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -5.7295   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.8237    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    4.2396    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.5580   -7.2439    2.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -7.5822    2.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -6.1866    2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -6.8633    1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -5.4676    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -5.8060    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8381    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -5.0293    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.0442   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -3.9319    1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    3.3423    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -7.8046    3.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -8.4061    3.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -5.9236    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -7.1339    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -4.6454    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -5.6917   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -4.6730   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.6952   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    4.2396    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    3.3965   -7.8995   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -6.8520   -2.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -8.0151   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -5.9198   -1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -7.0829    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -6.0353   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8381    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -5.0293    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.0442   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -3.9319    1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    3.3423    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650   -8.6260   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -6.7625   -3.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465   -8.8312    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -5.1067   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -7.1808    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -4.6684   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -5.5124    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.6952   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    4.2396    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.6856   -5.1680   -5.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -5.7515   -3.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -4.4386   -4.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -5.6056   -2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -4.2928   -3.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -4.8763   -2.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -3.4199   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -4.7182   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    2.8996   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -3.1076   -1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    3.5260    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -5.2828   -6.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -6.3203   -4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006   -3.9851   -5.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -6.0636   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -3.7227   -3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -4.7666   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -5.5551   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -3.0116    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    4.4267    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.2518   -8.3763    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -8.0997    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -7.5256    2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -6.9723   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -6.3981    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -6.1214    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.6682   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -4.9041   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.0442   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -3.5971   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    3.3423    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -9.2550    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -8.7626   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -7.7412    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -6.7645   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -5.7409    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -5.1084   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -4.6874   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.8237    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    4.2396    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.6869   -5.1678   -5.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -6.2945   -4.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -3.8953   -4.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -6.1488   -3.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -3.7496   -3.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -4.8763   -2.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -3.4199   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -4.7182   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    2.9171   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -3.1076   -1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    3.5049   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -5.2814   -6.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -7.2854   -4.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -3.0178   -5.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -7.0323   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -2.7542   -2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -4.7666   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -5.5551   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -3.0116    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    4.4061   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    0.3764   -4.5865    4.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -3.7519    4.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -5.2335    3.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -3.5642    3.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -5.0458    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -4.2111    2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -2.8441    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -4.0088    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -1.8743   -0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065   -4.7336    5.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -3.2489    5.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -5.8842    3.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -2.9119    3.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -5.5538    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -3.8433    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -4.9199    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -3.8634    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.9564   -8.3564    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591   -8.1868   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -7.4152    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -7.0760   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -6.3043    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -6.1347    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -3.7142    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -4.9351    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    2.8996   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -3.6876    2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    3.5260    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -9.2222    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -8.9202   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -7.5475    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -6.9519   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -5.5760    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -4.6814   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -5.1792    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.7890   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    4.4267    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.5559   -7.2450    2.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -7.1989    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -6.5716    3.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -6.4794    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -5.8521    2.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -5.8060    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8381    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -5.0293    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    2.8996   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -3.9319    1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    3.5260    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -7.8042    3.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -7.7223    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -6.6064    4.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -6.4492   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -5.3306    2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -5.6917   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -4.6730   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.6952   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    4.4267    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.9840   -4.2051   -3.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -4.0318   -2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -4.6055   -4.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -4.2587   -1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -4.8324   -3.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -4.6591   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.6682   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -4.9041   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.0442   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -3.5971   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    3.3423    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -4.0296   -4.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -3.7211   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -4.7416   -5.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -4.1210   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -5.1440   -3.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -5.2760    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -5.6918   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.8237    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    4.2396    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    3.2857   -8.2134   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -8.2521   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -7.0398   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -7.1172   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -5.9049   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -5.9436   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -3.4199   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -4.7182   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    2.8996   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -3.1076   -1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    3.5260    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -9.0968   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -9.1655    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -7.0090   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -7.1567   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -4.9950   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -4.7384   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -4.7280   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -3.0116    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    4.4267    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    6.0600   -4.9695   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326   -5.2212    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -4.3707   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -4.8742    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662   -4.0237   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -4.2755    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -2.6988    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -3.9008    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -1.5878    0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -5.2385   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595   -5.6864    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817   -4.1736   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -5.0743    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -3.5577   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -4.7531    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -3.6854    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -3.9734   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.7887   -7.0571   -3.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -7.0555   -3.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -6.3967   -2.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214   -6.3934   -2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -5.7347   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268   -5.7330   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -3.8213    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -5.0179   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    2.8996   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -3.8988    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    3.5260    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -7.5738   -4.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -7.5705   -4.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -6.3987   -2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -6.3972   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -5.2228   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -4.6817   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -5.7138    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.7079   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    4.4267    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    1.9337   -7.7749   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -7.3407   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692   -6.9862   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   -6.1178    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -5.7633   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -5.3291    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -2.8441    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -4.0088    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -1.8743   -0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -8.7277   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -7.9552   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -7.3244   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -5.7875    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -5.1554   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -4.0642    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -3.8031    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -3.8634    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.3127   -6.2533    2.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883   -6.4601    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -5.6184    2.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -6.0321    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -5.1904    2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -5.3972    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -3.7142    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -4.9351    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    2.9171   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -3.6876    2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    3.5049   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419   -6.5854    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -6.9534    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -5.4563    3.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -6.1976   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -4.6968    2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -5.7487    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -4.7030   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.7890   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    4.4061   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.4253   -6.3021    4.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -6.0793    4.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -6.1313    3.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -5.6856    3.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -5.7376    2.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457   -5.5148    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -4.2781    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -5.0896    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    2.8387   -1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -4.7009   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    2.8508   -1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -6.6099    5.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -6.2133    5.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -6.3057    4.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -5.5141    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -5.6068    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -4.4964    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -5.9744    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -2.7784    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    3.6484   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    1.4343   -5.4878   -4.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -4.7158   -3.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813   -6.1110   -3.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -4.5668   -2.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -5.9620   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -5.1899   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8381    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -5.0293    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.0442   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -3.9319    1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    3.3423    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -5.6048   -5.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -4.2314   -4.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -6.7131   -3.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -3.9631   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -6.4511   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -4.9223    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -5.9360    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.6952   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    4.2396    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    5.3924   -6.1437   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130   -5.9578    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -5.9817   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -5.6100    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -5.6339   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -5.4480   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -4.2610   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -5.0728    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    2.8387   -1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.6671   -1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    2.8508   -1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -6.4132   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511   -6.0829    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -6.1252   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269   -5.4674    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -5.5099   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -5.9818    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -4.4959    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -2.7914    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    3.6484   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    1.2943   -6.0576   -4.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -6.3293   -4.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -5.4116   -4.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -5.9549   -2.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -5.0371   -2.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -5.3088   -2.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.6682   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -4.9041   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    2.9171   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -3.5971   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    3.5049   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -6.3505   -5.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -6.8333   -4.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -5.2009   -4.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -6.1704   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -4.5341   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -4.7176   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -5.7295   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.8237    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    4.4061   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.3196   -8.7858    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -8.1271    2.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -8.2388    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -6.9214    2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -7.0331   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -6.3744    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -4.2610   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -5.0728    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    2.8387   -1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.6671   -1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    2.8508   -1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -9.7253    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -8.5534    3.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -8.7519   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -6.4151    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -6.6144   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -4.4674    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -5.2678   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -2.7914    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    3.6484   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.9566   -8.3563    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -8.5312    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -7.0706    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -7.4204    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -5.9598    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -6.1347    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -3.7142    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -4.9351    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.0442   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -3.6876    2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    3.3423    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -9.2213    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -9.5322    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -6.9341    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -7.5662    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   -4.9619    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -4.6814   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -5.1792    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.7890   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    4.2396    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    3.2858   -8.2131   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349   -8.2565   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -7.0350    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -7.1217   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -5.9003    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -5.9436   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -3.4199   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -4.7182   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    3.4568   -0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -3.1076   -1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    2.8192    0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -9.0972   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -9.1740   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -7.0013    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -7.1647   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -4.9868    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -4.7384   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -4.7280   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -3.0116    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    3.7077    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.2537   -8.3767    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -8.2335    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -7.3922    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -7.1059    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -6.2646    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -6.1214    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.6682   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -4.9041   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    2.9171   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -3.5971   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    3.5049   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -9.2541    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974   -8.9994    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -7.5029    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -7.0029    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -5.5028    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -5.1084   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -4.6874   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.8237    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    4.4061   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    3.0043   -7.1773   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -7.4246   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -5.8662   -1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -6.3608    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -4.8024   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -5.0497    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.9512   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3544   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -2.6988    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.0483   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    1.1392   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0444   -0.8982   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1081    1.1977    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7195    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.9963    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -3.9008    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0224   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -3.0250   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.9239   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.5618   -1.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -1.5878    0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    3.2020   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5829    1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -8.0057   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -8.4453    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082   -5.6733   -2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -6.5629    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   -3.7843   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.5434   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.9629   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.7480   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.7494    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.7219    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0622    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9838    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5476    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.0223    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -4.2312    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -3.5868    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -3.9734   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.0058   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    2.7877   -7.0566   -3.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -7.7660   -2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -5.6855   -3.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -7.1042   -1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -5.0237   -2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268   -5.7330   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -3.8213    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -5.0179   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    3.4568   -0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -3.8988    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    2.8192    0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407   -7.5724   -4.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -8.8338   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -5.1331   -4.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -7.6650   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -3.9552   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -4.6817   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -5.7138    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.7079   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    3.7077    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
Penicillin G
  -OEChem-08161800023D

 41 43  0     1  0  0  0  0  0999 V2000
    0.4807   -8.0214    2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -8.3876    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -6.6800    3.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -7.4124    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -5.7049    2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -6.0711    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5690    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6265   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -3.8213    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.3654    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    1.2614    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903   -0.1837   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.5504   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4948   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5027   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -5.0179   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4813    0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -2.6586    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.7879    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.0442   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -3.8988    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    3.3423    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.3629   -1.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -8.7806    3.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -9.4318    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -6.3944    4.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -7.7070   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -4.6623    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.4608    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.3239    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.3512   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.9854   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.0068    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.2394    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.9298   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.2016   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.0509   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -5.4573   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -4.6673   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.7079   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    4.2396    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$
