OMEPRAZOLE
  -OEChem-11290614363D

 43 45  0     1  0  0  0  0  0999 V2000
    4.7334    1.6447    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    0.8126    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010   -1.1074   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -1.6896    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121   -0.9786    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    0.0686   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -0.2861    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    1.0574    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -0.5392   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -0.0846   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -0.6899    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    0.5383    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -1.1785    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    1.0216   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032   -1.4004   -1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417    1.9057   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -0.5680    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -1.5676    1.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -0.5902    0.4529 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    1.5600    0.8992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378    2.0384    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293   -1.3189   -0.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074    0.6389   -1.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    0.7126    1.1878 S   0  0  2  0  0  0  0  0  0  0  0  0
    4.8939    2.6942    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867    1.2334   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415   -2.1586   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -2.4016    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8935   -2.1425    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1379   -0.3829    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1831   -1.1604   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    1.0696   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    2.0319   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    0.7180   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893   -2.4414   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767   -0.7878   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383   -1.0283   -2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3844    1.7823    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    2.3305   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    2.5745   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -1.5149    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -0.3200   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    2.5163    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 21 24  2  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 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
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
$$$$
CMN_131
  -OEChem-11290614363D

 18 18  0     0  0  0  0  0  0999 V2000
    2.1310    1.2263    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    0.0406    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    1.1898   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -1.1458    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.0480   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -0.0522    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -0.1241   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214   -1.2208   -0.1761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -1.2614    0.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    1.3955    0.5956 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    2.1769    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    0.0452    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    2.1078   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -2.0979    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -1.0475   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    0.6992   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -2.1436    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -1.3145    1.2008 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  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
$$$$
CLOZAPINE
  -OEChem-11290614363D

 42 45  0     0  0  0  0  0  0999 V2000
    0.8291    3.8037   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    4.3507   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    2.4232   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418    3.5100    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677   -0.1085    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001   -1.2614    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -2.0302   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    1.5672   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -0.8702    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    2.1076    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    0.1072    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -2.2233   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    0.1234   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -1.5041   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -0.1405    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -1.8193   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -0.4267    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -2.5828    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -0.8852   -0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    1.3487    1.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -0.1861   -0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -1.6687    0.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -3.6349   -0.8807 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    4.4472   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    5.4248   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    2.0275   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648    3.9583    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699    0.6470    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653   -1.4013    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.8167   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -1.5090   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -2.2850   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.8663    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.8552    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -2.8396   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -1.1471   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101    0.3954    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806   -0.4699    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449   -3.5253    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -2.7733    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -2.2122    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    1.8715    1.7019 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  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 22  1  0  0  0  0
 18 22  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
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
$$$$
IMIPRAMINE
  -OEChem-11290614363D

 45 47  0     0  0  0  0  0  0999 V2000
   -1.2998    4.0588    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891   -3.5400    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    3.6044    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -3.5185    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    3.1624   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817   -2.4113   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    2.2548    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -2.3658    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    1.8011   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -1.2394   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    1.3240    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -1.1901    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    0.8637   -1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.1265   -1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -1.2305   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180   -0.3718   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -0.1455    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -0.2448    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -0.3996    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -0.0408    0.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550   -0.2445   -0.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    5.1073    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -4.4257    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    4.2955    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -4.3884    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    3.5317   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -2.4466   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    1.9290    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   -2.3945    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    1.4319   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.3603   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368   -0.5844   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    0.3935   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -2.0974   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -1.5685   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -0.7875   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748   -1.4004   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -0.0958    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940    0.2911   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    0.8525   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -0.8609   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    0.4822    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217   -1.2404    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -1.4049    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    0.3105    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
$$$$
benzodiazepine-amidine
  -OEChem-11290614363D

 33 35  0     0  0  0  0  0  0999 V2000
   -3.2651   -1.5020   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137    0.5220   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975   -2.6443   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -0.7686   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -0.2897   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    1.2039   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -2.5717    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -1.3704    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -0.2023   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    0.6104   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -1.3584    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.6970    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    1.1601    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    2.5722    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    3.1011   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    1.4618    0.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008   -1.4266    0.8608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    2.1997    0.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -1.5476   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933    1.0050   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -3.5929   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -1.3105   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.5918   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    2.2295   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -3.4887    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -2.3934    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    1.9081    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    3.5998    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    2.5091    2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    2.6183   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    4.0014   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    3.3999   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -2.2750    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
$$$$
CHLORPROMAZINE
  -OEChem-11290614363D

 40 42  0     0  0  0  0  0  0999 V2000
    2.9279   -1.5597   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -2.7862   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -0.5428   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -2.9955    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -1.2705    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860   -0.3147    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    1.0516   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.7172   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    0.1079   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -1.9775    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -1.0711    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505    0.8461   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    1.0019    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    3.0067   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    2.3102    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    1.6842   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    1.6007    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    0.3105   -0.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    1.6307    0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -2.3521    1.0862 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    2.0368   -0.7738 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8619   -1.3879   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218   -3.5792   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    0.4001   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -3.9654    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -2.1751    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454   -0.4749    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    1.9716   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933    0.3807    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    1.7664    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    0.3732    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    3.2913    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    3.6960    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    3.1050   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    2.3204    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    3.3590    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    1.6855   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    2.2767   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321    0.5606    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    2.0939    2.1233 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  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 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
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
$$$$
BUTACLAMOL
  -OEChem-11290614363D

 57 61  0     1  0  0  0  0  0999 V2000
    4.8658    2.1119    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    2.6001    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -3.5644    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    1.0581   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    2.0423    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -3.3302    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -2.5445    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    0.4905   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -2.0760   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    0.9919   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -1.2833    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -1.0388   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -0.6815   -1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -1.9801   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    1.9131    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   -0.5452    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    2.1608    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    1.2426   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    0.3388   -0.7339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2757   -0.2148    0.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6547    0.5174    0.3809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9661    1.2926   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003    0.2785   -1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -1.1589   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844    0.2339   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    1.1452    0.6777 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.8117    2.5446    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    3.4158    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -4.5367    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881    0.6753   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    2.4491    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -4.1394    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -2.7352    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -0.4647   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -0.8278   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -2.2479   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -2.7639   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    2.6717    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    2.0316   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -0.6451   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647   -1.5191    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    3.1573    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    2.1925    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303    2.2800   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    0.9464   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    0.1769   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -0.2519    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.4769    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001    2.2986   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8631    1.1156   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665    1.2837    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -0.4688   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    1.2616   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644    0.0781   -2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7331   -1.2227    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3290   -1.3918   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -1.9385   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  1  1  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  1  0  0  0
 20 47  1  6  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
M  END
$$$$
AMITRIPTYLLINE
  -OEChem-11290614363D

 44 46  0     0  0  0  0  0  0999 V2000
   -3.5228    2.3835   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -2.9010   -1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    1.7864   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -3.7347   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.9136   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -1.5576   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117    0.7186    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -3.2277    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    0.8447   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -1.0377   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    0.2301    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -1.8790    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    0.3844   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    1.2895   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.9619    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -1.3343    1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    0.1891    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.4974    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    0.9326   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    1.9187    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    1.5452    0.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    3.2093   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -3.2969   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493    2.1408   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -4.7815   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    2.3934   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -0.9232   -2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410    0.2549    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -3.8946    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    2.3347   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -0.7631    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -1.8311    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -2.0936    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.4781    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695   -0.5288    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    0.1376    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -0.0943    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    2.8644    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934    2.0185    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    3.3501    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    0.9483   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -0.0885   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    2.9359   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    1.9263    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
$$$$
CHLORPROTHIXENE
  -OEChem-11290614363D

 39 41  0     0  0  0  0  0  0999 V2000
    3.4660    2.5490    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -3.0375    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    1.8646   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -3.8591    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    2.0739    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -1.6617    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.6982   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -3.3081   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    0.9100    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -1.0854    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.2085   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -1.9273   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    0.3761    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.2378    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    0.0086   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    2.2942   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.8152    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    1.7905   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    1.3534   -0.0833 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -1.3009   -1.4707 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734    3.4523    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -3.4655    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878    2.2353   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -4.9295    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767    2.6256    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -1.0455    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    0.1741   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -3.9717   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    2.2964    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -0.7489    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -0.1191   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319   -0.1496   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399    3.2032   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3066    1.8382   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    2.5676   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    0.7808    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -0.1991    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336    2.7978    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    1.8486   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
$$$$
TACLAMINE
  -OEChem-11290614363D

 45 49  0     1  0  0  0  0  0999 V2000
   -4.6964    0.8806   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166    1.6323   -1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -3.0731   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    0.0503    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    1.5651   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208   -3.1019   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -1.8548   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -0.0245    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -1.9170    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    0.7488   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -0.6457   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -0.6620   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.9996    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -2.1620    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    0.5301    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    1.6597    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    0.6389   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    1.6986    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    1.9091   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    0.6737    0.3036 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2789    0.6712   -0.9428 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8207    1.7821   -0.0852 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7648    0.9312   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    2.2761   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -3.9982   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935   -0.5531    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076    2.1762   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -4.0701    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -1.8720   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -0.5066    2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -1.3952    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -2.6425    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -2.8986    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    0.5830    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -0.4386    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    1.5306    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    2.6179    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    1.5731   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466   -0.1584   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    0.8169    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    2.5784    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    2.0939   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    2.8132    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    0.7521    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    0.9279   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  1  0  0  0
 21 45  1  6  0  0  0
M  END
$$$$
CLONIDINE
  -OEChem-11290614363D

 23 24  0     0  0  0  0  0  0999 V2000
   -3.2041   -0.0006    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899    1.2077    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   -1.2083    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    0.0005   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    1.2082   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -1.2078   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    0.0001   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    0.0037    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915   -0.0048    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.0008   -1.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    0.0002   -0.8225 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.0005    0.9546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    2.7263   -0.5793 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -2.7254   -0.5814 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -0.0011    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    2.1402    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -2.1413    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    0.8995    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.8828    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -0.9009    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.8814    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    0.0015   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -0.0014    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
$$$$
TOLAZOLINE
  -OEChem-11290614363D

 24 25  0     0  0  0  0  0  0999 V2000
    3.2821    0.0863   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034   -1.1550   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.2532   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -1.2294    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    1.1788    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -0.0619    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -0.0862    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -0.6558   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    0.8792   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.1419    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -1.1705    0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    1.1033    0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.1441   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808   -2.0634   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    2.2196   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -2.2007    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    2.0932    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -1.0285   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -1.0257   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    1.2975   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176    1.3008   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -1.0739    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    0.6861    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    2.0228    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
$$$$
PHENTOLAMINE
  -OEChem-11290614363D

 40 42  0     0  0  0  0  0  0999 V2000
    2.7169   -2.2989   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -1.1358    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -1.5853   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -0.4223    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -1.5794    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    0.3947   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -2.0213    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -0.0472   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -2.0741    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.6407   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -0.3823   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -1.2552    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    2.4036   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    4.0980    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    3.8432    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -2.8369    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    1.2990   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    3.1266    0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    2.7256   -0.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    0.0744   -0.6655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128   -1.6855    0.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -3.0279   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -0.9541    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -1.7683   -2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    0.3065    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -2.1842    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    1.3370   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -2.9627    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    0.5542   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    3.9524    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    5.1206    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    4.7064    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    3.5959    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -3.0360   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -2.2816    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -3.7963    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    1.1777   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    1.5082   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    2.2772   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464   -2.0840   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$
DICHLOROISOPRENALINE
  -OEChem-11290614363D

 27 27  0     1  0  0  0  0  0999 V2000
    0.6016   -1.3026   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -1.5739   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    1.0665   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    0.0134   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -0.5249    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    0.7953    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433    1.3745    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -0.7749    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -0.3587    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    0.3069   -0.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5989   -0.0658    0.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -0.1679   -1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -0.9255    0.4876 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    2.1376    0.3637 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -2.1261   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -2.6087    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    2.0932   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    1.8995   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    1.7600    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039    1.5855    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.9205    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551   -0.2041    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -1.7535    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.0080    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -1.4465    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    1.3929   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    0.0978   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  1  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
$$$$
JMC98_41_4556B
  -OEChem-11290614363D

 41 44  0     1  0  0  0  0  0999 V2000
   -3.7206   -0.7920    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    0.3788    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    1.0265   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358   -0.3767    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335    0.3829    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    1.0306   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    1.0945   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -0.0582   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    0.7006    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    0.7088   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118    0.7742    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727    1.5099   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -2.2553   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521   -0.8331   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -2.0647    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -0.6824    1.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4193   -0.5180   -0.2914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3649    0.6980    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -0.6740    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -1.9348    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -3.2446   -1.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    0.2366    0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568    0.7118   -0.8807 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1508    1.2365    0.6556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040    2.9440   -1.2854 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -1.6895    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    0.1237    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    1.2787   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6758   -0.9621    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272    0.1298    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    1.2860   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    1.6612   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -0.3052   -2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -0.7930   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -2.8921    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -2.2310    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.3376    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.9874    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    1.4590    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -0.9545   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -1.4406    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
 17  8  1  1  0  0  0
  9 18  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  6  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 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
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
$$$$
L-342643
  -OEChem-11290614363D

 45 48  0     0  0  0  0  0  0999 V2000
    5.4823   -0.4379   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565   -1.2604   -1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    0.6758   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -0.9829   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    0.2508   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201    1.3808    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.6931   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    0.4370    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    0.9413   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    0.1235   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696    1.2878   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.5869    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    2.0255    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    1.8821    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    1.1448   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.2894    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    0.0189   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -1.3761    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.6671    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018    2.2962   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -0.7547    0.7013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -2.3330    1.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -2.6366   -0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -1.7805    0.4987 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941   -0.6714   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -2.1242   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112    1.3113   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166   -1.6358   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562    0.1698   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    2.1856    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522   -1.4969   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556    0.5192    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    2.7983    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    2.5582    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.6826   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.8644    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.2910    2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -0.7622    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.4622   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.6480   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -2.1011    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -1.9177    2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322    3.2670   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6542    1.9855   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8423    2.4263   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  2  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 13 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
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
$$$$
BMCL96_6_1623A
  -OEChem-11290614363D

 50 52  0     0  0  0  0  0  0999 V2000
    4.9186   -0.1241    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    0.2604   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -0.8135    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5928   -0.4290   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.8962    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069    0.3053    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894   -2.1058   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    0.3039    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    0.4041   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -2.1031    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9931   -0.9016   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -0.9659    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    1.5666    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    2.4720    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.8539   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    1.6708    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    0.0779   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -3.3907    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4795   -0.9046   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    1.1515   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    0.2460   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    1.6293   -0.1271 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    0.9829   -0.6981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422    2.5279    0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480   -1.8181    0.3941 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -0.0099    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    0.6759   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990   -1.2269    2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350   -0.5406   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -0.8952    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8562    1.2441    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245   -3.0467   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    2.9157    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    3.2915   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    1.5660   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    0.1623   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    2.3604    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.9446    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.7076   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -0.4144   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -4.1011    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -3.8445   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -3.2400    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421   -1.1647    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8552    0.0784   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8148   -1.6274   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850    1.9279   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    1.6818    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.2389   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -0.5355    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 25  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  2  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 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
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
$$$$
JMC98_41_3461A
  -OEChem-11290614363D

 38 40  0     0  0  0  0  0  0999 V2000
    5.4016   -0.3443    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.2172   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.2184    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    0.0356   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    0.0344    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    1.7331   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    1.9800   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -0.6372   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    0.1613   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.4241   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -0.4045   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    0.9241   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -1.2074   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -1.5106   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    0.1913    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -2.9368   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791    0.3895    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    0.3891   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    1.2140   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -0.5419    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507   -0.3154   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488   -0.3179    2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    0.1326   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    0.1293    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    2.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    3.0116   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -1.6477   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -2.0237    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -3.5636   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -3.2670    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -3.0106   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761    1.3639    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5466   -0.3872    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    0.3409    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657    1.3713   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    0.3210   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -0.3763   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    2.1878   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
$$$$
JMC98_41_3461B
  -OEChem-11290614363D

 39 41  0     0  0  0  0  0  0999 V2000
   -4.4926   -2.1168    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    1.8512    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    1.9722    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872   -0.7234    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    0.2633   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.4366   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    1.6270   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -0.8491    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    0.6463    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    0.5145    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.3302   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    0.8927    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543    1.5013   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -1.2820   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -1.4619   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.0007    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -2.7779   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832    0.4965   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120   -0.2629    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963   -3.1494    0.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    1.0558    0.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    2.5700   -0.6659 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    2.6938    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    2.9232    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -1.5916    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395    0.1818   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.3631   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    2.5988   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -2.1168   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -3.5786   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -2.7691   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -2.9359   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    1.3738   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903   -0.2839   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    0.7734   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684    0.6348    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -0.5496    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285   -1.0709    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    1.9573    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  3  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
 14 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
$$$$
GABA
  -OEChem-11290614363D

 16 15  0     0  0  0  0  0  0999 V2000
   -1.6479   -0.0885   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    0.6800   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -0.2224    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    0.5319   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -0.3430    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -1.3068   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    0.7487    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    1.3086   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    1.3332    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -0.8037    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -0.9422   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    1.2385    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.0975   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -1.2433    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.0426    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920    0.3040    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
$$$$
HISTAMINE
  -OEChem-11290614363D

 17 17  0     0  0  0  0  0  0999 V2000
   -0.8111    1.0143    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -0.4972   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -0.1461    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -0.4524    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    0.3292    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    0.7938   -0.2096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -1.1133   -0.0809 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    0.0716   -1.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    2.0042    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -1.0417   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -1.5277    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -0.2538    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    1.4041    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    0.0904    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -2.0992   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -0.2102   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    0.9318   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
$$$$
THIOPERAMIDE
  -OEChem-11290614363D

 44 46  0     0  0  0  0  0  0999 V2000
    4.1678    1.4466    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9540    0.3284    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    0.2680   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -0.9734    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940    0.9363    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -0.5266    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587    1.6877   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279   -0.6618    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    1.5540   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -1.6469   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    0.7448   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -1.5823    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    0.7299   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.2733   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898    0.0870   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    1.4811    1.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.4427   -0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.6283    0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    0.0138    0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -2.5422   -0.2016 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814    2.2772    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9358   -0.0058    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2218    0.9956   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842    1.4202    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4353   -1.0167    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327   -1.0469   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760    1.2974   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386    2.7469   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -0.2752    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -1.7230    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    2.0527   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524    2.0822    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -2.2742   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -2.1574   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    0.4931   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    1.7600   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -2.5710    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -1.2558    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    1.1569    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    1.3323   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -0.4339   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907   -0.3989   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -1.3663   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.7622    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
$$$$
salicilic_acid
  -OEChem-11290614363D

 16 16  0     0  0  0  0  0  0999 V2000
   -1.8196   -1.3997    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   -0.1933    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -1.4063    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    1.0063   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -0.2067    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    0.9996   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -0.2360    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    0.6473    0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    2.1821   -0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241   -1.3934   -0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -2.3336    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -0.1883    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -2.3526    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    1.9427   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    2.8991   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -1.4146   -0.4712 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
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
$$$$
ASPIRIN
  -OEChem-11290614363D

 21 21  0     0  0  0  0  0  0999 V2000
   -2.7856   -0.7629   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789   -1.9232    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.4746   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291   -1.8461    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    0.5518    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -0.6086    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    1.8536    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -0.6712   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -0.5993    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    2.1846    0.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -0.8138   -1.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    2.7142   -0.7516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -0.5538    0.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -0.8232   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798   -2.8867    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    1.3718   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -2.7538    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    0.3604    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -0.6817   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -1.4270    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    3.5917   -0.7378 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
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
CORTISOL
  -OEChem-11290614363D

 56 59  0     1  0  0  0  0  0999 V2000
    4.3293   -0.8880    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -0.8169   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416    0.2940    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    0.1468    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -2.0784   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    1.4949    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -2.2707   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    1.7039   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -2.4338   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -2.0696    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451    1.2431    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -1.0280   -0.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9399   -1.2047    0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0907    0.2783   -0.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1458    1.5147   -0.1591 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5187    0.4701   -0.7500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1327   -0.5657    0.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9206   -0.0277   -0.0972 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4796    0.6720   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    0.1764   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525    1.6261    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522    0.2446    1.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -0.4482   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    1.9961   -1.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.4168    2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738    2.3875   -0.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -1.8229    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -2.0152   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067   -2.9590   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    1.3454    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121    2.3749    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -3.1353   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -2.5213    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    2.6033   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    1.9219   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -3.3370    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -2.6235   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   -2.2865   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -2.6777    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134    1.1569    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    2.1046    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -0.9110   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -1.2659    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    0.1046    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    2.3330    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -0.0946   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    0.6075   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    1.6533   -2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368   -0.4616   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -0.0752   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.2176   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657    1.8387    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691    1.9106    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    1.2228   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -0.3177    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056    1.7962   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  2  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  1  0  0  0
 16 19  1  1  0  0  0
 17 18  1  0  0  0  0
 17 25  1  6  0  0  0
 18 20  1  1  0  0  0
 21 26  1  0  0  0  0
  1 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  1  0  0  0
 13 43  1  6  0  0  0
 14 44  1  6  0  0  0
 15 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
$$$$
PREDNISOLONE
  -OEChem-11290614363D

 54 57  0     1  0  0  0  0  0999 V2000
    4.3603   -1.7086   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    0.8115   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -1.6789    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582    0.8346    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -0.4597   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283   -0.1722   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    2.1499    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    2.2727    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    2.4409   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    2.0291   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -1.2888   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.0760    0.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9240    1.1773   -0.2052 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1175   -0.2836    0.0596 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1688   -1.4977    0.3145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5877   -0.4226    0.6227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1508    0.4936   -0.6023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8942    0.0426    0.1918 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6773   -0.5411    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    0.0252    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   -1.4490   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033   -0.4753   -1.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    0.3019    0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -1.8909    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    0.1798   -1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123   -1.9667   -0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790   -2.6439   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    1.7227   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -2.6344    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    2.2287    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    2.9977    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    3.2039    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    2.3610   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    3.2762   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468    2.7623    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    2.3465    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    2.5370   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -1.3242   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -2.1232    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.1098    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    1.1115   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -0.2384   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -2.3683   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -1.5602    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -0.2943    2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.1428    2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -0.6743    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.2829    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    1.0199    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009   -2.1941   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921   -1.2322   -1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529   -1.8746    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    0.3372   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6992   -1.7198   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 22  2  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  1  0  0  0
 16 19  1  1  0  0  0
 17 18  1  0  0  0  0
 17 25  1  6  0  0  0
 18 20  1  1  0  0  0
 21 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  1  0  0  0
 13 41  1  6  0  0  0
 14 42  1  6  0  0  0
 15 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
$$$$
URACIL
  -OEChem-11290614363D

 12 12  0     0  0  0  0  0  0999 V2000
    1.2049   -1.0676    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -1.6955   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    0.4141    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -1.0221   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.0198    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    1.0233   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    0.9651   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -1.6063    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -2.7761   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -1.5703   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    2.0358    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
$$$$
5FLUOROURACIL
  -OEChem-11290614363D

 12 12  0     0  0  0  0  0  0999 V2000
    0.2079    1.5178    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    0.5646    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.8612    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -0.0897    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    1.2139    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158   -1.0774    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -1.7485   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -0.3572   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    0.8376   -0.0007 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    2.5718   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    1.9775   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -2.0437    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  1 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
$$$$
PROGESTERONE
  -OEChem-11290614363D

 53 56  0     1  0  0  0  0  0999 V2000
   -4.1541   -0.9001   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -0.8489    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    0.3286   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    0.6343   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -2.1367    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    1.6332   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -2.1636   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    1.6559   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -1.6285   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -2.1537   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    1.6275    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.5283   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -0.0991   -0.7150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0467   -0.9472    0.2678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6906    0.3705   -0.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4340   -0.9517   -0.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1519    0.4550    0.4598 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3076    0.2434    0.0544 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1398    1.9311   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    0.6647    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    0.3064    1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850    0.2533   -1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197    0.1973    0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -1.8423   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -2.2487    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -3.0079    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370    2.4503   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    1.7606    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -3.0895    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -2.1917   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    1.6588   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    2.6039    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -1.9091    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -2.0713   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -3.0127   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -2.4721    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    1.7972    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    2.5174   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    1.5593   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    2.4090   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    0.1423   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -0.9793    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    0.3336   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -0.8822   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    1.7456   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    2.6313   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    2.3672   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    1.7077    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    0.4121    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    0.0311    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    1.3445    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -0.1486    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -0.2297    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  2  0  0  0  0
 13  4  1  1  0  0  0
  4 19  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  1  0  0  0
  1 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  1  0  0  0
 15 43  1  6  0  0  0
 16 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
$$$$
RU2323
  -OEChem-11290614363D

 47 50  0     1  0  0  0  0  0999 V2000
    3.0837   -1.9818    2.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -1.1805    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -1.3364   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385    0.8078    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -1.3108   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -0.1940   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    0.8932   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -0.2776   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -0.5050    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    2.2380   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -1.5247   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -1.7414    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    2.1213    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045    1.9314    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    1.2373    1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    1.1304   -0.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2861    0.8100    0.4370 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4378   -0.1950    0.5000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2088   -0.0686   -0.4461 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4632   -0.3612   -2.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293    0.5917   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116   -0.5603    0.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -0.5237   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -2.6926    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -2.2707   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238    1.6855    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -2.1978   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    2.6033   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    2.9826    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -1.4187   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -2.4364   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -1.9855    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952   -2.5713   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    3.1064    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    1.7968    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    2.3907    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    2.7212    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    1.8132    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487    1.2215    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    1.5955   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.2512    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805   -0.6459   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -1.2736   -2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    0.1258   -3.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    1.4918   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242    0.8679   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052   -1.1726    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
 18  2  1  6  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  1  0  0  0
 19 21  1  1  0  0  0
 20 21  1  0  0  0  0
  1 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  1  0  0  0
 17 41  1  6  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
$$$$
8-Chloro-AZATADINE
  -OEChem-11290614363D

 44 47  0     0  0  0  0  0  0999 V2000
   -1.7870   -3.9936    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    1.2003    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -3.5366   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    1.5447    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -0.0642   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   -3.1397    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    0.2274    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -2.2519   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -0.4234   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    0.9127    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.4688    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -0.1009    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664    0.8852    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -1.7281   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -1.5343   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    0.6337    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    2.3420    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    1.4485   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    3.0911   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    3.6428   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.8907    1.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    2.8793   -0.2412 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    1.3243    0.0997 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -4.9877    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    1.7042    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -4.1891   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    2.2990    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752   -0.5588   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831   -3.4469    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.4401   -2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -0.7956   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -1.3445   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -2.4739   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -0.4306    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    0.9177    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    2.7728    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    2.4723    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544    1.0555   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045    1.3191   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    4.1612   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    2.7726   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    3.2384   -2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    4.6906   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553    3.6004   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  2  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  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
  6 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
$$$$
LORATADINE
  -OEChem-11290614363D

 50 53  0     0  0  0  0  0  0999 V2000
   -2.9230   -4.0435    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    2.0614    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -3.1897   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    3.3164    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    2.5374   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -3.6152    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    1.0183    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -1.9419   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148    1.2604   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    3.5559    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.6024    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   -0.2990    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -0.3521    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -0.5399   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -0.9979   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    0.2533   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -1.6500    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.8793    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -1.7404   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    0.7333   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8262    2.2496   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    0.7954   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.4191    1.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -0.5301   -0.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205   -1.5598   -0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    0.7189   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    5.1014    0.1348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -5.0143    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    1.9041    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -3.5039   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    4.1007    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373    2.7454   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -4.2435    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -0.7380   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -1.5054   -2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.0442   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    0.7778   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -1.6902    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -2.5132    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278    1.7801    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591    1.0068    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -2.6388   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -1.8274   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    0.7315   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    1.5834   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125    2.3441   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995    2.7254   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601    2.8037    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134    0.3279    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541    0.2482   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
$$$$
ALAPRO
  -OEChem-11290614363D

 27 27  0     1  0  0  0  0  0999 V2000
    1.9926    0.6533   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.8592    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -2.2626   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -1.5865    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -1.5320   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -0.1327    0.7027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0338   -0.5736    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    0.5661   -0.0467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1708   -0.1939    0.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    0.2177   -1.4571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    0.7046   -1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    1.9767    0.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    1.3037    0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -2.0973   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -3.3410   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -2.0173    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -1.7185    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -1.4772   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -1.9946    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    0.3799    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -0.9685    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.2434    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -1.4058    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    1.4742    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.8745   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    0.3285   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    1.8232   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 11  2  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  8  7  1  1  0  0  0
  8 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
$$$$
METHYLPHENIDATE
  -OEChem-11290614363D

 36 37  0     1  0  0  0  0  0999 V2000
    3.6758   -1.3500   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -1.3343   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -0.8255    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -0.7943   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -0.2855    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -0.2814    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    1.7972   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.2030    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -1.4959    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -1.9342   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -0.0142    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512   -0.4374   -0.7957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6164    3.8746    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    0.3073    0.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5786    0.1968   -0.7965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    2.3243   -1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.4556    0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761   -1.7715   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -1.7427   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -0.8387    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -0.7865   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    0.1199    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -1.8476    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -3.2810    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124   -1.9746    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726   -1.6076    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -2.3649   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -2.4544   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037    0.4447    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    0.5062    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.3477   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    4.3632    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    4.1344   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    4.2026    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    0.2137    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251   -0.2048   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
 14  6  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  1  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
$$$$
SEROTONIN
  -OEChem-11290614363D

 25 26  0     0  0  0  0  0  0999 V2000
   -2.3247   -1.1616   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102    0.1057   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    1.1334    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764   -1.9629    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -0.1338    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -0.5989    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -1.2499   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    1.2368    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.2248    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    0.7551   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -2.3462   -0.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    1.5379   -0.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    2.4594    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -2.0417   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813    0.2024   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    2.0212    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -2.6955    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.3614    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    1.0849    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -0.0688   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    1.3876   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -3.2963   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    1.5157   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    1.1237    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    3.1430   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
$$$$
LYSERGIDE
  -OEChem-11290614363D

 49 52  0     1  0  0  0  0  0999 V2000
   -3.2481   -2.8619   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -2.2670   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -2.1133   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266    1.4741    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -0.1499    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -0.8898   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    1.2318    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.7422    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.6324    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -0.0745   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -0.6544   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    2.1050    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    1.5162   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    0.1671    0.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7392    1.4545   -0.2893 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1238   -2.4604    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873    1.6323   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781    3.5773   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641   -1.6073   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    0.7224    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804    0.2725    0.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    2.2164    0.0626 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.1972   -0.5193    0.0659 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -1.3972   -1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -3.9336   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -2.8965   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -2.5826   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    2.3818    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524   -1.6882    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    3.0885   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    2.2547    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    2.1179   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    1.3914   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    0.3074    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    1.5437   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669   -1.8683    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -2.9067    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529   -3.2738    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    1.1522   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    1.8996   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514    2.5584    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    3.7383   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    4.3102    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    3.7433   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -2.2258   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673   -1.1895   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.2338    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    0.4862    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837    0.1537    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 11  1  1  0  0  0
 11 23  1  0  0  0  0
 11 24  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  9 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  1  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
$$$$
COCAINE
  -OEChem-11290614363D

 43 45  0     1  0  0  0  0  0999 V2000
   -4.4248    0.9047   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138    0.4516    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    0.4626   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607   -0.4437    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -0.4327   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -0.8662    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -1.8184    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    1.0286    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -1.1277    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -0.4001    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -1.1844   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -0.0053    0.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3441   -0.4773   -0.9524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3911    0.6108    0.8459 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0346   -1.2903   -0.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0825    1.8029   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    3.1888    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.8693   -0.4938 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1940   -2.6433    1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    0.8842   -1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -1.6357   -0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.1215    0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    1.6004   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    0.7950    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248    0.8146   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -0.7888    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -0.7703   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -0.9587    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -2.2090    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -1.0929    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    0.1204    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -0.6504   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -2.1908   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -0.2465    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.4524   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    1.5270    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -2.1186    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    2.6104   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    1.2829   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    2.2389    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    2.8390    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    3.5313   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    4.0144    1.1156 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  7  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
 12  8  1  1  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  1  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  1  0  0  0
 14 36  1  6  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
$$$$
L-536619
  -OEChem-11290614363D

 41 43  0     0  0  0  0  0  0999 V2000
    2.9244    3.0768    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.5206   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    2.2865    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    1.1740   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.9399    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -2.4610    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -1.0749   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771   -2.4670    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -1.0809   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    1.5969   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295    0.2148    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.5215   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -0.8255    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -1.7649   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.3922    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    1.4374    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -1.7770    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -1.7583   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -1.0563    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -0.6252   -0.5840 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1969    2.5126    0.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -1.7823    0.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    4.1257   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    3.1362   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    2.7199    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    0.7490   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    0.3320    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -3.0013    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -0.5297   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -3.0111    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -0.5409   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    2.5409   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    0.0670    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    0.5729   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -1.8028    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -1.6801   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -2.6878   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -1.4722   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   -1.1821    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056    2.3534    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811    3.3926    0.4531 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 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 17  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  CHG  1  20   1
M  END
$$$$
TETRAETHYLAMMONIUM
  -OEChem-11290614363D

 29 28  0     0  0  0  0  0  0999 V2000
    1.7497   -1.4108   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    1.4110    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -1.0349    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    1.0349   -1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -0.1888   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    0.1888    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -1.2283    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    1.2282   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000   -0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3901   -1.5609   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -1.3016   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -2.3124   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    1.5611    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    1.3018    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    2.3124    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -1.9108    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -0.8984    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -0.1589    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    1.9107   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    0.8985   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    0.1589   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -0.2999   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    0.7203   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    0.2998    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -0.7202    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -1.3388   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -2.0870    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    1.3386    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    2.0869   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  CHG  1   9   1
M  END
$$$$
SQ26180
  -OEChem-11290614363D

 24 24  0     1  0  0  0  0  0999 V2000
    0.2454   -0.2611   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -0.8964    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626    1.0963    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    0.6806    0.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6202   -1.5062    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    2.5639   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    0.1690    0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -0.0194    0.8062 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0031   -0.0753 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.0680   -1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -1.1889   -0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -1.2539   -0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -0.7909    1.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    1.7172   -0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -0.2454    0.1833 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    2.1382    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    0.8308    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495   -1.9881    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -2.2531    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270   -0.7352    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    2.8144    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    2.0596   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689    3.4798   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    0.1398    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  6  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  CHG  1   9  -1
M  END
$$$$
GUANOSINE
  -OEChem-11290614363D

 33 35  0     1  0  0  0  0  0999 V2000
   -1.0745   -2.3997    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -0.7801    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -0.2543    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    0.0775   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    1.8223   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -0.0959   -1.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9596   -1.4970   -0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6565    0.5149    0.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1983   -1.2876    0.6309 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5984    2.0319    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445   -2.1113    0.4185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.0141   -0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -1.3049    0.4732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    1.3870   -0.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    3.1505   -0.6570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -0.3020   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -0.0146    1.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -0.0727   -1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -2.3686   -0.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    2.4903    1.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -3.3741    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    0.4397   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -1.9481   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190    0.1994    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -2.0638    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    2.3706    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    2.4390   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    2.0785   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    3.4281   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    3.8005   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    0.7356   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -3.1798   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    2.5055    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  6  0  0  0
  7  9  1  0  0  0  0
  7 19  1  6  0  0  0
  8 10  1  1  0  0  0
  8 17  1  0  0  0  0
  9 13  1  1  0  0  0
  9 17  1  0  0  0  0
 10 20  1  0  0  0  0
  1 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
$$$$
GANCICLOVIR
  -OEChem-11290614363D

 31 32  0     0  0  0  0  0  0999 V2000
    0.0326    2.3387   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.0608    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.2463   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    0.4486    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -1.5544   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -1.5660    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    0.8655    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.7134   -1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -0.2599    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    2.3617    0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -1.0756   -0.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.8850    0.4753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    1.0828   -0.9765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635   -2.9434   -0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    1.1455    1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -2.5833    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    1.0712    1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -0.4670   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    3.1944   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524   -1.8834    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -1.4728    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401    0.6324   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167    1.8082   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    1.5373   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    0.5439   -2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    0.0088    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -3.3474    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -3.4748   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    1.4465    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -2.2098    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    2.0249    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 18  1  0  0  0  0
  1 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
$$$$
CAMPTOTHECIN
  -OEChem-11290614363D

 42 46  0     1  0  0  0  0  0999 V2000
    6.4649    0.8617    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    2.0772    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387   -0.3246    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.1078    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -1.4924   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -0.3009   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -1.4045   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    0.9413    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -0.1463    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    0.5805    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -0.3262   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    0.1247    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -1.1871   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -2.2120   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    0.5822    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -2.4699   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -1.6653   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    1.1372    0.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6568    2.7217   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    1.6787   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    1.0210    0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.6834   -0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -3.4119   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    1.2950    1.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8247   -0.7323    0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    2.2278    0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    0.8368    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555    3.0060    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -1.2687   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    3.0743    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -2.4612   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    1.6425    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -3.0465   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -3.1332    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -1.8883   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806   -2.5823    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934    2.3019   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    3.5736   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8377    3.0933   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453    0.8484   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    2.1134   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.8473    1.7530 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  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 21  2  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  2  0  0  0  0
 15 18  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  6  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
 10 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
$$$$
9-AMINOCAMPTOTHECIN
  -OEChem-11290614363D

 44 48  0     1  0  0  0  0  0999 V2000
    5.4877    2.3011    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    2.2895    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    1.1063    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.3336   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -0.1202    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -1.2871   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    1.1007    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -0.1015    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -0.0470    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    0.6063    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -0.2704   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    0.1090    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.2109   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -2.2022   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262    0.4945    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -2.3836   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -1.7316   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    1.0875    0.0151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9766    2.6283   -1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467    1.6190   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.1397    0.0633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -1.6352   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653   -1.2947   -0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419   -3.4092   -0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555    1.1835    1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -0.8273    0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    2.1892    0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204    3.2466    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    3.2405    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2816    1.1282    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -2.2961   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    1.6743    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -2.9602   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -3.0447    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358   -1.9646   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -2.6509    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004    2.1807   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275    3.4887   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1678    2.9932   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083    0.7796   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    2.0807   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -1.7354   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615   -1.7179    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    1.8142    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  2  0  0  0  0
 15 18  1  0  0  0  0
 15 25  2  0  0  0  0
 15 26  1  0  0  0  0
 16 22  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  6  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 10 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
$$$$
MORPHINE
  -OEChem-11290614363D

 40 44  0     1  0  0  0  0  0999 V2000
   -0.4175   -2.5416    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -2.6945    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388   -1.4302    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -0.5300   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -0.6309   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304   -1.7226   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    1.8193    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    2.3501    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.1042    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    0.3903   -1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -0.4759   -1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    1.3051    0.4166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3632    2.5071    0.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3441    0.2029    0.7638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9382    1.4748   -0.9849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3696    0.7149   -0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3728   -0.7919   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    0.0100   -0.4479 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9935    0.4736   -1.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -1.8437   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827    2.5175    0.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -3.2834    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -3.5638    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.7954    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    2.7516    2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -0.9664    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -1.9605    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.3329   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -0.1184   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -1.5215   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -0.4593   -2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    2.1759    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    3.5061   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    0.6015    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.0118   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -1.7402    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -0.2513    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -1.0036   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -2.0828   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098    3.2024   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 16 10  1  1  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  6  0  0  0
 14 18  1  1  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  1  0  0  0
 13 33  1  0  0  0  0
 14 34  1  6  0  0  0
 15 35  1  1  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$
NALBUPHINE
  -OEChem-11290614363D

 52 57  0     1  0  0  0  0  0999 V2000
   -0.8846   -2.2624    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -2.9240    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -1.0111    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -0.4827   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -1.0871   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -2.3290   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -0.1636    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   -1.3651   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    2.3872    1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -1.3510   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    0.0628    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    2.9478    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    0.5554   -1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.9304   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    1.8063    0.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3779    0.1872   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.0837    1.0202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1880    1.0551   -1.2319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1410    1.8471   -0.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7699    0.8127   -0.6756 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3702    0.9288    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    0.5719    0.0326 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7589   -0.2628   -1.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -2.9423   -0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    1.0047    0.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -2.7293    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -3.8995    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    0.1811    2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.7755    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189   -2.1182    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -1.4159   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    3.1932    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    1.6414    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -1.8444   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -1.7159    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    0.1042    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.7532   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    3.4243    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    3.7219   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    1.1602   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -0.4915   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    0.4151   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    2.0049   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    2.6777   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    0.5754   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    1.7957    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    1.6137   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481    2.2797   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051    2.0087    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.6925    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -3.7214   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452    1.5818    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 20 13  1  1  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 19 25  1  6  0  0  0
 21 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  1  0  0  0
 16 45  1  0  0  0  0
 17 46  1  6  0  0  0
 18 47  1  1  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
$$$$
MDDR_273694_Lead?_y/n
  -OEChem-11290614363D

 51 54  0     0  0  0  0  0  0999 V2000
   -3.3621   -3.4859   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -4.2877   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -2.1607   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -3.7929   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -0.0930   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    1.1504    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   -0.6160   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    0.6274    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -1.6400    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -0.3962    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -2.4665    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.7875    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -0.2558   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -0.4602    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    4.4334   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961    3.1743   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    4.4944    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.9227   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913    3.2010    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523   -2.2117    1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    0.8097    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    0.5576    1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -1.7240    0.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    2.0324    0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    1.3011    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774   -0.9015   -1.0406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611   -3.8931   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -5.3143   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -1.5485   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -4.4227   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -0.3769   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    1.8392    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -1.3030   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307    0.9177    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    5.3232   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706    4.4332   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    3.0877   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    3.2546   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    4.6678    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    5.3444    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131    1.7587   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    1.0578   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    3.2704    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061    3.1001   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666   -2.1027    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -1.6290    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -3.2621    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    0.6900    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    0.9548    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    1.2678    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.0993    2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
$$$$
SU4029
  -OEChem-11290614363D

 26 26  0     0  0  0  0  0  0999 V2000
    1.9081   -0.2502    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    0.5250   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    1.3276    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -0.7677   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.4512    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -1.0867    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.5388    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.9792    0.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -0.3855   -0.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -0.8793   -1.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    1.6252   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    0.3308   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    1.0831   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    2.2736    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    1.5642    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -1.5432   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -1.1305   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    1.0486    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.1512    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -1.9507    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388   -0.4859    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -2.1417    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -2.1701   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -1.8451   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -0.3881   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025    2.5127   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
$$$$
TESICAM
  -OEChem-11290614363D

 33 35  0     0  0  0  0  0  0999 V2000
   -3.5561   -2.6733   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554   -1.9680   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -0.5763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -1.0823   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    1.2943    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -1.3333   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    1.0433    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -0.5885    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    0.1072    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    0.2280    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519   -0.2705   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.1755    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    1.5920    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    1.5200   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -0.4453    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    2.1964   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.4825    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    2.2202    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -1.6714    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    2.3205   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451   -0.5802   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -3.7597   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009   -2.5021   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -2.5892    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -0.0425   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -1.9179   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    2.3219    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -2.3619   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759    1.8809    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    3.2114   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.4657    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    3.2209   -0.2484 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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
$$$$
PIROXICAM
  -OEChem-11290614363D

 36 38  0     1  0  0  0  0  0999 V2000
   -3.0403    2.5634   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    2.0758    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    1.7574    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326    2.4348    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    1.8373   -1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    0.8665    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    0.5571    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    1.8741    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    0.6068   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.1530    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    0.0932   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -0.1893   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -1.0931   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -1.7915   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -2.2815    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    0.7102    0.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -1.3347    0.8506 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.5801   -1.1286   -0.7791 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -2.8478   -1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -2.4246    0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.1401    2.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    0.0338   -2.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -1.3324    1.0739 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896    3.5111   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    2.6418    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    2.1644    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    3.3720    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    2.2487   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    0.4976    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    0.0221   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    2.3630    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   -2.2605    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -2.0135    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -3.2997    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -1.5612   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.7426   -2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  2  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
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 18 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$
HOMATROPINE
  -OEChem-11290614363D

 41 43  0     1  0  0  0  0  0999 V2000
    4.8668    1.7113   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    1.2335    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    1.2137   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154    0.2583    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    0.2384   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -0.2271    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -1.1990   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358    1.6987   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    0.3696   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    1.2639    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -0.9872   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    1.3148    0.6332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6018   -0.6866   -0.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2554   -0.1281    0.4435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3215   -0.0805    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -1.2820    0.6089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8998   -0.0529    0.8324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -2.0801   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -2.5616    0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -0.0169   -0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    2.4715   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186    1.6211    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    1.5866   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -0.1081    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -0.1426   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377    2.3683   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095    2.2028   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266    0.2400   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    0.3309   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    2.0126    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    1.5509    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -2.0373   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -0.9044   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605    2.0285    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -1.6176   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.6615    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709    0.1111    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475   -1.0577    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8581    0.6816    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -1.1991    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -2.4421   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  6  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  6  0  0  0
 13 35  1  1  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
$$$$
MEPERIDINE
  -OEChem-11290614363D

 39 40  0     0  0  0  0  0  0999 V2000
   -3.9820   -1.2109   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    0.0678    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513   -2.2078   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    0.3494    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -1.9262   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.6485    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    1.1160    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -1.2371    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895   -0.5248   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -1.0914    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.3863   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -0.3382    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    3.9121   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069   -1.2442   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470    3.3037   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -1.3331   -0.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    1.5010    1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149    1.8985   -0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -1.4304   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    0.8439    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -3.2037   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    1.3484    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -2.7096   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -2.2890    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.0098    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    0.2045   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -1.5163   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -0.0967    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -1.8223    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -0.5956   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    0.6458   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    4.9883   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    3.7424   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    3.4456    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -1.1928    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -0.3507   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -2.1201   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    3.4539    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    3.7541   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
$$$$
DICOUMAROL
  -OEChem-11290614363D

 37 40  0     0  0  0  0  0  0999 V2000
   -5.4543    0.9314   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -0.9373   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981   -0.3351   -1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908    0.3261   -1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    1.2932   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814   -1.2946   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715   -1.2424   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    1.2346   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    0.3911    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -0.3912    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -0.8652   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    0.8619   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901    0.7031    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -0.6985    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -0.2041    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.2097    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -1.5527    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    1.5549    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.0067    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -2.4034    0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    2.4065    0.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -1.8167   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    1.8146   -0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090    1.9688    1.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -1.9613    1.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2551    1.6411   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -1.6480   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311   -0.6122   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    0.5997   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835    2.2896    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -2.2887    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014   -2.2302   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933    2.2200   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -0.8761    2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.8872    2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.9592    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -1.8993    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
$$$$
SALOL
  -OEChem-11290614363D

 26 27  0     0  0  0  0  0  0999 V2000
    4.1591    0.2186    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258   -1.7242    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.3418    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.2426   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248   -0.7221    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -1.3932   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    0.0039    1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -0.5805   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    0.6108    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -0.0603   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -0.4483   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    0.9417    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    0.2636   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    1.3279   -1.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    2.2500    0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -0.7871   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    0.4822    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407   -2.7621    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    0.7010    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   -0.3382   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619   -0.9799    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -2.1828   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.1020    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.9388   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474    1.3868    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    2.8213    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
$$$$
DICLOFENAC
  -OEChem-11290614363D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.8364    0.9229    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411    2.0315    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -0.1971    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -0.1602   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061    2.0570    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.3754   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -0.3670    1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -0.1347   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    0.9739   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    0.6105   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    0.7779   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444    0.0355    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -2.3668   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -1.3076   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    1.0169   -0.7515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -2.9491    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -2.6061   -0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    1.4823   -2.3417 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -0.1953    1.9954 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    0.9029    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603    2.8745    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -0.5100    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   -1.0195   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    2.9257    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    0.5011   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -0.8146    2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -0.9760   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -1.7785   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    1.4209   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -3.2854   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
$$$$
7-Cl-KYNURENIC_ACID
  -OEChem-11290614363D

 21 22  0     0  0  0  0  0  0999 V2000
    2.0545   -1.4383    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    1.3359    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -0.8990    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    0.4917    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.7997    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -1.1436   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216   -1.7898   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    0.1989   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349    1.0110   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -3.0093   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    0.1999    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    2.1612   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    1.8478   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -2.5121    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -1.0092   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    2.4149    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -1.7913   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    2.0140    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    2.6121   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
$$$$
JMC97_40_841
  -OEChem-11290614363D

 37 39  0     0  0  0  0  0  0999 V2000
    7.1897   -0.7270   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -0.8035   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -0.4657    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -0.6188   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -0.2810    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180   -0.4719   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -2.5118    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -0.4067    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    0.6033    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    0.2248   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -0.3604   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099   -1.8550   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -1.8018    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    1.8060   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.4719    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.2218   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    3.1144   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    0.0920    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    1.5675   -0.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -0.1738   -0.5541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    3.4235    0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    0.2177    1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    4.0836   -0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496   -2.7589   -0.5855 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -2.5903    0.8968 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2620   -0.8705   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890   -1.0071   -2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -0.4063    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.6815   -2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.0789    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089    0.0504   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748   -3.5897    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    0.5587    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    0.1018   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    2.2726   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.2422   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    4.9808   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
$$$$
JMC98_41_3276A
  -OEChem-11290614363D

 31 33  0     0  0  0  0  0  0999 V2000
   -4.8972    0.5809   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964    0.4490   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    0.5127    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    1.9401   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    0.8642   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    0.1795   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    0.2489   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374    0.3126    1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -0.3981    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    0.5499   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    1.0329   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -0.0319    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -1.4218    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -2.8501    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.8162   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.5713    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -1.5337    0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.3745   -0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -2.3859    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057    0.0935   -2.7387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    0.2379    2.7389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721    0.7362   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425    0.5042   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798    0.6170    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.9648   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    2.0458   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -3.0752    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -2.8831   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -3.6210   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684   -0.1882   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890    0.7366    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
 11 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
$$$$
JMC98_41_1060A
  -OEChem-11290614363D

 26 28  0     0  0  0  0  0  0999 V2000
    4.5236   -0.2921    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -1.8668    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849   -1.6150   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395   -0.7885    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    0.7496    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -1.6396    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -1.8975   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    0.5169   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    0.4576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -0.8595   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720    0.7441   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -0.1611   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    1.5403    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -1.1586   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    2.7179    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    1.1556    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    2.7297   -0.0014 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -0.0721    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378   -2.8831    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -2.4267   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110   -0.9661    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    1.7750    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -2.4897    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -2.9331   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    1.3404   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
$$$$
JMC98_41_1060B
  -OEChem-11290614363D

 31 33  0     0  0  0  0  0  0999 V2000
    3.9717    1.3310    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    1.8249    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -0.5721   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    0.3416    1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390    0.6979   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192    1.3293   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378    1.6908    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -0.7009    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    0.4208    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -0.1461    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    1.8292   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    0.3399   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -2.0289    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.8945    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -2.5446    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    0.3012    0.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -1.1566    0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -3.0529    0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -2.0517    0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318    3.3973   -0.1235 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -0.3556   -2.8346 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961    1.7171    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3007    2.5949    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148   -1.4437   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.0352    2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213    0.7899   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    1.7303   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    2.5728    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -2.6078    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -3.1753   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -2.9322    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
$$$$
JMC98_41_1059A
  -OEChem-11290614363D

 48 51  0     0  0  0  0  0  0999 V2000
    4.7055   -2.7218    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443   -1.5422   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -2.6737    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -0.3088   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -0.2335    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -0.2456   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092   -0.2572    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -0.2693   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -0.2276    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -1.4421    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -0.2555   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958   -0.2752   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -1.3967    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -0.2027    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    1.0605   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    3.4132    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    3.4140   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299    2.3070    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322    0.5790    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1749   -2.0955   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799    0.5375   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    2.1197   -0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    1.0234    0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589   -0.3069   -0.0294 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -3.6802    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -1.5826   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -3.6062    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    0.5923   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -0.2195    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -0.2415   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -0.2613    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -0.2832   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -2.3347    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    3.2483    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    4.3833    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363    3.6658   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    4.1812    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    2.2626    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    2.5340   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264   -0.0416    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6986    1.5171    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939    0.8172    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680   -2.7886    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744   -2.2290    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5690   -2.3911   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5745    1.5684   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517    0.5660   -2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1662    0.0084   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 23  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 13 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
$$$$
SB203580
  -OEChem-11290614363D

 43 46  0     1  0  0  0  0  0999 V2000
    2.9315    1.5778   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    1.6477    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    1.3838    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -0.7354   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.2861   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    2.3560    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431    1.5007    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106   -0.6185   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -2.3805    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -2.4504   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -3.4027    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -3.4695   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.2587   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420    0.2658   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -1.9005    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254    2.6752   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2218    0.4995   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    0.5293   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -0.8377    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    0.1448   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3313   -0.1801    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -3.9615    0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    1.1372   -0.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -1.0702    0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5084   -0.2607   -1.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793    3.3551   -0.0725 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0083    0.6497   -0.0843 S   0  0  2  0  0  0  0  0  0  0  0  0
    2.4827    1.2814   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    1.4067    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    2.1726    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -1.6127   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080    2.5351   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    2.6592    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    2.3778    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -1.4070   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -1.9770    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -2.1025   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324   -3.8121    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -3.9312   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3809   -0.4311    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9043   -1.0906    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9030    0.4914    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -1.9756    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  2  0  0  0  0
  2  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 22  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 25 27  2  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
$$$$
BMCL98_8_3367A
  -OEChem-11290614363D

 40 43  0     0  0  0  0  0  0999 V2000
    4.8441   -1.1660   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900    0.0793    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.4380   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -1.9835   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -2.1552   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.0586    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.7018   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -0.4689   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    0.2578   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995    0.4220   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -1.0556   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982    0.7875    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    1.0930   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    1.3504   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    1.7724    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715   -0.2439    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    2.6906   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272   -0.2372    1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256   -0.5516   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -1.3017   -0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    1.7917    0.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -1.9322   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    0.2864    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -2.4242   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -2.8745   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -3.1666   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    2.0322    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    1.8898   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    2.1891   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    2.4588    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    3.2864   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    2.5542   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    3.1984   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986   -0.7126    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.7818    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766    0.7881    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320   -0.3831   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.5940   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565    0.0917   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -2.2643    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
$$$$
SQ13297
  -OEChem-11290614363D

 31 31  0     1  0  0  0  0  0999 V2000
    1.2053   -1.5610   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    1.1848   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -0.3222    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    0.6121    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -0.0353   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    1.4811    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -0.2555   -0.6129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7642    0.7934   -2.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    0.2563   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    0.3182   -1.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0129    0.8028    0.1303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.7408    1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    2.1643    0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -0.2470    1.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -2.5254   -1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -0.9259    0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -0.1609    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    1.1860    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    0.6688   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -0.9536   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    1.5948    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.4749    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.2185   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    1.7286   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.0359   -3.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    0.9819   -3.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -0.3771   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    1.2430   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.6864   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -3.3892   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -1.3064    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 12  2  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10  8  1  1  0  0  0
  9 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
$$$$
CAPTOPRIL
  -OEChem-11290614363D

 29 29  0     1  0  0  0  0  0999 V2000
   -1.9236    1.1972    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    0.0736   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -1.9329    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -0.9808   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -1.8425    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.1403   -0.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6673   -0.1398    1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468    0.3342   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.3974    0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4263   -0.4971   -0.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    1.2321    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    0.9183   -1.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    2.1192    0.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -0.2245    0.5748 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -1.5721    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -2.9538    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -1.4942   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -0.6389   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.9987    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -2.5572   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.6194   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    0.3390    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -1.0786    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    0.5212    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.1494   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    1.4164   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -1.4765   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    2.8215    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -0.5710    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 11  2  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
$$$$
