ligand_103
  SciTegic09172218193D

 66 70  0  0  1  0            999 V2000
    0.6029  -14.9806    5.6517 C   0  0
   -0.4086  -15.3439    4.7604 C   0  0
   -0.2404  -15.2468    3.3768 C   0  0
    1.8308  -14.5042    5.1937 C   0  0
    2.0262  -14.3972    3.8102 C   0  0
    0.9927  -14.7644    2.9153 C   0  0
    1.5166  -14.5258    1.6513 N   0  0
    2.8186  -14.0658    1.8671 C   0  0
    3.1296  -13.9663    3.1359 N   0  0
    0.7715  -14.7189    0.3822 C   0  0  2  0  0  0
    1.5432  -15.4723   -0.7268 C   0  0
   -0.0243  -13.4384   -0.0657 C   0  0
    1.8575  -14.7938   -1.8445 N   0  0
    1.8592  -16.6499   -0.5508 O   0  0
   -1.2578  -13.1467    0.8293 C   0  0
   -2.0930  -11.9587    0.3100 C   0  0
   -1.2365  -10.6919    0.1268 C   0  0
   -0.0012  -10.9625   -0.7522 C   0  0
    0.8265  -12.1501   -0.2232 C   0  0
    0.3932  -15.0917    6.9833 F   0  0
   -1.5853  -15.8025    5.2446 F   0  0
    3.8268  -13.7124    0.8275 C   0  0
    4.5518  -14.7225    0.1888 C   0  0
    5.5049  -14.3965   -0.7719 C   0  0
    5.7447  -13.0589   -1.0799 C   0  0
    5.0474  -12.0453   -0.4253 C   0  0
    4.0956  -12.3722    0.5369 C   0  0
    6.9155  -12.6550   -2.2812 Cl  0  0
    2.5577  -15.3191   -3.0180 C   0  0  1  0  0  0
    1.6710  -16.2032   -3.9273 C   0  0
    0.5762  -15.3853   -4.6446 C   0  0
    1.1798  -14.1950   -5.4446 C   0  0  2  0  0  0
    2.1434  -13.3295   -4.5881 C   0  0
    3.1965  -14.1939   -3.8620 C   0  0
    0.0879  -13.2875   -6.0646 C   0  0
   -1.1089  -13.4647   -5.7417 O   0  5
    0.4774  -12.4138   -6.8717 O   0  0
   -1.0362  -15.5337    2.7060 H   0  0
    2.6084  -14.2272    5.8899 H   0  0
    0.0021  -15.4568    0.6154 H   0  0
   -0.4412  -13.6569   -1.0520 H   0  0
    1.5499  -13.8355   -1.9154 H   0  0
   -1.8955  -14.0292    0.8933 H   0  0
   -0.9332  -12.9274    1.8470 H   0  0
   -2.5502  -12.2273   -0.6437 H   0  0
   -2.9170  -11.7547    0.9948 H   0  0
   -1.8382   -9.8938   -0.3099 H   0  0
   -0.9129  -10.3296    1.1038 H   0  0
   -0.3203  -11.1702   -1.7750 H   0  0
    0.6212  -10.0684   -0.8040 H   0  0
    1.2499  -11.8747    0.7429 H   0  0
    1.6680  -12.3174   -0.8940 H   0  0
    4.3684  -15.7604    0.4279 H   0  0
    6.0521  -15.1791   -1.2765 H   0  0
    5.2445  -11.0095   -0.6598 H   0  0
    3.5653  -11.5840    1.0512 H   0  0
    3.3754  -15.9346   -2.6351 H   0  0
    2.2963  -16.6978   -4.6721 H   0  0
    1.2132  -17.0053   -3.3466 H   0  0
    0.0133  -16.0428   -5.3091 H   0  0
   -0.1271  -15.0222   -3.8922 H   0  0
    1.7211  -14.5856   -6.3081 H   0  0
    2.6592  -12.5971   -5.2119 H   0  0
    1.5809  -12.7632   -3.8426 H   0  0
    3.8217  -13.5592   -3.2331 H   0  0
    3.8699  -14.6334   -4.5996 H   0  0
  1  2  2  0
  1  4  1  0
  1 20  1  0
  2  3  1  0
  2 21  1  0
  3  6  2  0
  3 38  1  0
  4  5  2  0
  4 39  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 22  1  0
 10 11  1  0
 10 12  1  0
 10 40  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 12 19  1  0
 12 41  1  0
 13 29  1  0
 13 42  1  0
 15 16  1  0
 15 43  1  0
 15 44  1  0
 16 17  1  0
 16 45  1  0
 16 46  1  0
 17 18  1  0
 17 47  1  0
 17 48  1  0
 18 19  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 22 23  2  0
 22 27  1  0
 23 24  1  0
 23 53  1  0
 24 25  2  0
 24 54  1  0
 25 26  1  0
 25 28  1  0
 26 27  2  0
 26 55  1  0
 27 56  1  0
 29 30  1  0
 29 34  1  0
 29 57  1  0
 30 31  1  0
 30 58  1  0
 30 59  1  0
 31 32  1  0
 31 60  1  0
 31 61  1  0
 32 33  1  0
 32 35  1  0
 32 62  1  0
 33 34  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 35 36  1  0
 35 37  2  0
M  CHG  1  36  -1
M  END
> <Name>
ligand_103

> <OBJECTID>
9223372148527267851

> <activity>
1

> <MY_Bayesian>
37.7519452064338

> <MY_Bayesian#Enrichment>
2.06787330053483

> <MY_Bayesian#EstPGood>
0.999999998726911

> <MY_Bayesian#Prediction>
true

> <%TP>
2.e-002

> <%FP>
0

$$$$
ligand_20
  SciTegic09172218193D

 62 67  0  0  1  0            999 V2000
   21.1015  -11.7028    1.9426 C   0  0
   20.9659  -13.0562    2.2600 C   0  0
   21.9641  -13.9868    1.9602 C   0  0
   22.2469  -11.2213    1.3091 C   0  0
   23.2652  -12.1323    0.9979 C   0  0
   23.1156  -13.5021    1.3246 C   0  0
   24.2857  -14.0979    0.8770 N   0  0
   25.0566  -13.0671    0.3432 C   0  0
   24.4628  -11.8997    0.3869 N   0  0
   24.5996  -15.5427    0.9698 C   0  0  2  0  0  0
   25.5272  -15.8398    2.1723 C   0  0
   25.0214  -16.1770   -0.4056 C   0  0
   25.0078  -15.5895    3.3932 N   0  0
   26.6758  -16.2494    1.9905 O   0  0
   25.1059  -17.7311   -0.3513 C   0  0
   25.5314  -18.3532   -1.6962 C   0  0
   24.6142  -17.9099   -2.8490 C   0  0
   24.5104  -16.3771   -2.9270 C   0  0
   24.0858  -15.7622   -1.5791 C   0  0
   20.1069  -10.8403    2.2527 F   0  0
   19.8389  -13.4827    2.8741 F   0  0
   26.4157  -13.2154   -0.2474 C   0  0
   26.5924  -13.0300   -1.6215 C   0  0
   27.8561  -13.1779   -2.1869 C   0  0
   28.9424  -13.5008   -1.3756 C   0  0
   28.7753  -13.6706   -0.0024 C   0  0
   27.5117  -13.5224    0.5627 C   0  0
   30.5082  -13.6871   -2.0768 Cl  0  0
   25.6861  -15.7298    4.6112 C   0  0
   25.7131  -14.6299    5.4696 C   0  0
   26.3437  -14.7236    6.7096 C   0  0
   26.9449  -15.9212    7.1289 C   0  0
   26.8857  -17.0274    6.2661 C   0  0
   26.2565  -16.9440    5.0239 C   0  0
   27.6270  -16.0190    8.4723 C   0  0
   27.4744  -15.1254    9.4275 N   0  0
   28.2475  -15.5659   10.4752 N   0  0
   28.8435  -16.7359   10.0872 N   0  0
   28.4329  -17.0064    8.8036 N   0  5
   26.1913  -18.0498    4.2447 F   0  0
   21.8371  -15.0288    2.2133 H   0  0
   22.3431  -10.1732    1.0673 H   0  0
   23.6579  -16.0339    1.2199 H   0  0
   26.0235  -15.8230   -0.6503 H   0  0
   24.0935  -15.1650    3.4390 H   0  0
   25.8086  -18.0612    0.4132 H   0  0
   24.1366  -18.1387   -0.0595 H   0  0
   26.5598  -18.0637   -1.9186 H   0  0
   25.5321  -19.4413   -1.6198 H   0  0
   24.9823  -18.3090   -3.7949 H   0  0
   23.6193  -18.3344   -2.7051 H   0  0
   25.4746  -15.9620   -3.2253 H   0  0
   23.8025  -16.0920   -3.7062 H   0  0
   23.0620  -16.0637   -1.3517 H   0  0
   24.0577  -14.6794   -1.6953 H   0  0
   25.7504  -12.7819   -2.2516 H   0  0
   27.9910  -13.0429   -3.2500 H   0  0
   29.6204  -13.9158    0.6240 H   0  0
   27.3875  -13.6472    1.6285 H   0  0
   25.2565  -13.6946    5.1779 H   0  0
   26.3616  -13.8519    7.3475 H   0  0
   27.3218  -17.9707    6.5613 H   0  0
  1  2  2  0
  1  4  1  0
  1 20  1  0
  2  3  1  0
  2 21  1  0
  3  6  2  0
  3 41  1  0
  4  5  2  0
  4 42  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 22  1  0
 10 11  1  0
 10 12  1  0
 10 43  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 12 19  1  0
 12 44  1  0
 13 29  1  0
 13 45  1  0
 15 16  1  0
 15 46  1  0
 15 47  1  0
 16 17  1  0
 16 48  1  0
 16 49  1  0
 17 18  1  0
 17 50  1  0
 17 51  1  0
 18 19  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 22 23  2  0
 22 27  1  0
 23 24  1  0
 23 56  1  0
 24 25  2  0
 24 57  1  0
 25 26  1  0
 25 28  1  0
 26 27  2  0
 26 58  1  0
 27 59  1  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 30 60  1  0
 31 32  2  0
 31 61  1  0
 32 33  1  0
 32 35  1  0
 33 34  2  0
 33 62  1  0
 34 40  1  0
 35 36  2  0
 35 39  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
M  CHG  1  39  -1
M  END
> <Name>
ligand_20

> <OBJECTID>
9223372251606482955

> <activity>
1

> <MY_Bayesian>
37.6277214673347

> <MY_Bayesian#Enrichment>
2.06787330032302

> <MY_Bayesian#EstPGood>
0.999999998624478

> <MY_Bayesian#Prediction>
true

> <%TP>
4.e-002

> <%FP>
0

$$$$
ligand_135
  SciTegic09172218193D

 70 75  0  0  1  0            999 V2000
    5.3332    0.8194   -1.1792 F   0  0
    4.1374    1.2907   -0.7581 C   0  0
    3.0105    0.4759   -0.8610 C   0  0
    1.7817    0.9847   -0.4196 C   0  0
    0.5549    0.3877   -0.4399 N   0  0
   -0.2628    1.2695    0.0798 C   0  0
   -1.7258    1.0030    0.1828 C   0  0
   -2.3951    0.9906    1.4107 C   0  0
   -3.7671    0.7389    1.4532 C   0  0
   -4.4512    0.4954    0.2506 C   0  0
   -3.8062    0.4928   -0.9504 N   0  0
   -2.4719    0.7375   -0.9694 C   0  0
   -5.8490    0.2323    0.2241 N   0  0
   -6.6378   -0.0657   -0.8681 C   0  0
   -7.9226   -0.2355   -0.3914 C   0  0
   -7.8184   -0.0232    0.9828 C   0  0
   -6.5894    0.2553    1.3528 N   0  0
    0.3675    2.4505    0.4578 N   0  0
   -0.2674    3.6526    1.0399 C   0  0  1  0  0  0
    0.3552    4.0504    2.4270 C   0  0
   -0.4438    5.1837    3.1334 C   0  0
    0.1722    5.5958    4.4854 C   0  0
    0.3486    4.3917    5.4271 C   0  0
    1.1428    3.2601    4.7515 C   0  0
    0.5200    2.8500    3.4025 C   0  0
   -0.3136    4.7893   -0.0062 C   0  0
    0.4988    5.7149    0.0311 O   0  0
   -1.2576    4.6760   -0.9591 N   0  0
   -1.4545    5.5890   -2.0858 C   0  0
   -0.3705    5.4648   -3.1870 C   0  0
   -0.6040    6.4343   -4.3630 C   0  0
   -2.0186    6.2896   -4.9537 C   0  0
   -3.1023    6.4344   -3.8694 C   0  0
   -2.8709    5.4638   -2.6937 C   0  0
    1.7068    2.2917    0.1221 C   0  0
    2.8383    3.1144    0.2138 C   0  0
    4.0496    2.5822   -0.2347 C   0  0
    5.1650    3.3436   -0.1601 F   0  0
    3.0861   -0.5185   -1.2753 H   0  0
   -1.8580    1.1698    2.3291 H   0  0
   -4.2772    0.7329    2.4054 H   0  0
   -2.0006    0.7249   -1.9419 H   0  0
   -6.2236   -0.1293   -1.8637 H   0  0
   -8.8104   -0.4785   -0.9566 H   0  0
   -8.6280   -0.0721    1.6965 H   0  0
   -1.3072    3.4008    1.2441 H   0  0
    1.3567    4.4433    2.2502 H   0  0
   -0.5051    6.0685    2.4994 H   0  0
   -1.4730    4.8582    3.2931 H   0  0
    1.1418    6.0654    4.3122 H   0  0
   -0.4506    6.3530    4.9632 H   0  0
    0.8492    4.7043    6.3443 H   0  0
   -0.6320    4.0184    5.7268 H   0  0
    2.1725    3.5839    4.5914 H   0  0
    1.1959    2.3962    5.4153 H   0  0
   -0.4526    2.3951    3.5887 H   0  0
    1.1409    2.0712    2.9594 H   0  0
   -1.8721    3.8760   -0.9283 H   0  0
   -1.3859    6.5965   -1.6664 H   0  0
    0.6187    5.6456   -2.7641 H   0  0
   -0.3520    4.4402   -3.5622 H   0  0
   -0.4578    7.4599   -4.0203 H   0  0
    0.1431    6.2646   -5.1395 H   0  0
   -2.1735    7.0314   -5.7381 H   0  0
   -2.1135    5.3143   -5.4338 H   0  0
   -3.1069    7.4600   -3.4967 H   0  0
   -4.0885    6.2652   -4.3037 H   0  0
   -3.0297    4.4400   -3.0371 H   0  0
   -3.6236    5.6420   -1.9242 H   0  0
    2.7941    4.1199    0.6032 H   0  0
  1  2  1  0
  2  3  1  0
  2 37  2  0
  3  4  2  0
  3 39  1  0
  4  5  1  0
  4 35  1  0
  5  6  2  0
  6  7  1  0
  6 18  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  8 40  1  0
  9 10  2  0
  9 41  1  0
 10 11  1  0
 10 13  1  0
 11 12  2  0
 12 42  1  0
 13 14  1  0
 13 17  1  0
 14 15  2  0
 14 43  1  0
 15 16  1  0
 15 44  1  0
 16 17  2  0
 16 45  1  0
 18 19  1  0
 18 35  1  0
 19 20  1  0
 19 26  1  0
 19 46  1  0
 20 21  1  0
 20 25  1  0
 20 47  1  0
 21 22  1  0
 21 48  1  0
 21 49  1  0
 22 23  1  0
 22 50  1  0
 22 51  1  0
 23 24  1  0
 23 52  1  0
 23 53  1  0
 24 25  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 58  1  0
 29 30  1  0
 29 34  1  0
 29 59  1  0
 30 31  1  0
 30 60  1  0
 30 61  1  0
 31 32  1  0
 31 62  1  0
 31 63  1  0
 32 33  1  0
 32 64  1  0
 32 65  1  0
 33 34  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 35 36  2  0
 36 37  1  0
 36 70  1  0
 37 38  1  0
M  END
> <Name>
ligand_135

> <OBJECTID>
9223372174297071627

> <activity>
1

> <MY_Bayesian>
37.1423968612799

> <MY_Bayesian#Enrichment>
2.06787329932263

> <MY_Bayesian#EstPGood>
0.999999998140701

> <MY_Bayesian#Prediction>
true

> <%TP>
6.e-002

> <%FP>
0

$$$$
ligand_75
  SciTegic09172218193D

 68 72  0  0  1  0            999 V2000
    2.6753   -3.1121    3.5173 C   0  0
    2.5244   -4.6346    3.6768 C   0  0
    1.0994   -5.0974    3.3279 C   0  0
    0.6650   -4.6151    1.9294 C   0  0
    0.7866   -3.0720    1.7584 C   0  0
    2.2377   -2.6360    2.1183 C   0  0
    0.3296   -2.5814    0.3361 C   0  0  1  0  0  0
   -1.1392   -2.8786   -0.0489 C   0  0
   -1.9583   -3.2197    0.8053 O   0  0
   -1.4586   -2.7166   -1.3476 N   0  0
   -2.7838   -2.8866   -1.9504 C   0  0  2  0  0  0
   -3.8455   -1.8626   -1.4745 C   0  0
   -5.1845   -2.0101   -2.2244 C   0  0
   -5.7273   -3.4508   -2.1643 C   0  0  2  0  0  0
   -4.6807   -4.4704   -2.6572 C   0  0
   -3.3396   -4.3327   -1.9089 C   0  0
   -6.9020   -3.5389   -2.9607 O   0  0
   -8.2447   -4.3001   -2.3196 S   0  0
   -7.7678   -5.6455   -1.9790 O   0  0
   -8.6017   -3.4746   -1.1600 O   0  0
   -9.2191   -4.2603   -3.4151 O   0  5
    0.6781   -1.1662    0.0724 N   0  0
    1.4156   -0.7082   -1.0092 C   0  0
    1.5075    0.6911   -0.8103 C   0  0
    0.8593    1.0708    0.3289 N   0  0
    0.3627   -0.0363    0.8237 C   0  0
   -0.4387   -0.0270    2.0787 C   0  0
    0.1913    0.2498    3.2952 C   0  0
   -0.5462    0.2505    4.4761 C   0  0
   -1.9138   -0.0155    4.4368 C   0  0
   -2.5503   -0.2764    3.2246 C   0  0
   -1.8128   -0.2766    2.0440 C   0  0
   -2.8272   -0.0175    5.9009 Cl  0  0
    2.2028    1.4864   -1.7311 C   0  0
    2.7896    0.8622   -2.8316 C   0  0
    2.6916   -0.5187   -3.0168 C   0  0
    2.0060   -1.3362   -2.1145 C   0  0
    3.2753   -1.0850   -4.0975 F   0  0
    3.4648    1.6115   -3.7329 F   0  0
    2.0747   -2.6059    4.2749 H   0  0
    3.7094   -2.8199    3.7038 H   0  0
    3.2399   -5.1406    3.0267 H   0  0
    2.7752   -4.9310    4.6960 H   0  0
    1.0386   -6.1850    3.3824 H   0  0
    0.4007   -4.7162    4.0744 H   0  0
    1.2744   -5.1142    1.1742 H   0  0
   -0.3564   -4.9520    1.7561 H   0  0
    0.1232   -2.6246    2.4998 H   0  0
    2.3418   -1.5521    2.0832 H   0  0
    2.9304   -3.0263    1.3710 H   0  0
    0.9215   -3.1698   -0.3663 H   0  0
   -0.7280   -2.4197   -1.9774 H   0  0
   -2.5868   -2.6627   -3.0005 H   0  0
   -4.0230   -1.9844   -0.4049 H   0  0
   -3.4673   -0.8472   -1.6014 H   0  0
   -5.9201   -1.3213   -1.8068 H   0  0
   -5.0504   -1.7159   -3.2666 H   0  0
   -5.9833   -3.6775   -1.1268 H   0  0
   -5.0655   -5.4841   -2.5394 H   0  0
   -4.5156   -4.3317   -3.7267 H   0  0
   -2.6122   -5.0241   -2.3365 H   0  0
   -3.4787   -4.6464   -0.8734 H   0  0
    1.2520    0.4540    3.3268 H   0  0
   -0.0580    0.4562    5.4173 H   0  0
   -3.6111   -0.4779    3.1973 H   0  0
   -2.3106   -0.4731    1.1055 H   0  0
    2.2839    2.5547   -1.5958 H   0  0
    1.9440   -2.4019   -2.2767 H   0  0
  1  2  1  0
  1  6  1  0
  1 40  1  0
  1 41  1  0
  2  3  1  0
  2 42  1  0
  2 43  1  0
  3  4  1  0
  3 44  1  0
  3 45  1  0
  4  5  1  0
  4 46  1  0
  4 47  1  0
  5  6  1  0
  5  7  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7  8  1  0
  7 22  1  0
  7 51  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 52  1  0
 11 12  1  0
 11 16  1  0
 11 53  1  0
 12 13  1  0
 12 54  1  0
 12 55  1  0
 13 14  1  0
 13 56  1  0
 13 57  1  0
 14 15  1  0
 14 17  1  0
 14 58  1  0
 15 16  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 22 23  1  0
 22 26  1  0
 23 24  2  0
 23 37  1  0
 24 25  1  0
 24 34  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 32  1  0
 28 29  1  0
 28 63  1  0
 29 30  2  0
 29 64  1  0
 30 31  1  0
 30 33  1  0
 31 32  2  0
 31 65  1  0
 32 66  1  0
 34 35  2  0
 34 67  1  0
 35 36  1  0
 35 39  1  0
 36 37  2  0
 36 38  1  0
 37 68  1  0
M  CHG  1  21  -1
M  END
> <Name>
ligand_75

> <OBJECTID>
9223372307441057803

> <activity>
1

> <MY_Bayesian>
35.4461675996672

> <MY_Bayesian#Enrichment>
2.06787329227015

> <MY_Bayesian#EstPGood>
0.999999994730206

> <MY_Bayesian#Prediction>
true

> <%TP>
8.e-002

> <%FP>
0

$$$$
ligand_31
  SciTegic09172218193D

 66 70  0  0  1  0            999 V2000
    0.5465  -19.8991    2.0654 C   0  0
    0.6933  -21.1984    2.5561 C   0  0
    1.7878  -21.9963    2.2130 C   0  0
    1.4932  -19.3405    1.2071 C   0  0
    2.6024  -20.1175    0.8474 C   0  0
    2.7397  -21.4339    1.3512 C   0  0
    3.9235  -21.8986    0.7971 N   0  0
    4.4232  -20.8466    0.0317 C   0  0
    3.6466  -19.7910    0.0321 N   0  0
    4.4938  -23.2495    1.0082 C   0  0  2  0  0  0
    5.6061  -23.2272    2.0839 C   0  0
    4.8378  -23.9968   -0.3316 C   0  0
    5.2125  -22.8945    3.3318 N   0  0
    6.7755  -23.4728    1.7803 O   0  0
    5.2001  -25.4952   -0.1098 C   0  0
    5.5499  -26.2252   -1.4219 C   0  0
    4.4272  -26.0979   -2.4660 C   0  0
    4.0463  -24.6269   -2.7054 C   0  0
    3.6992  -23.9036   -1.3895 C   0  0
   -0.5313  -19.1659    2.4260 F   0  0
   -0.2478  -21.7031    3.3861 F   0  0
    5.6941  -20.8641   -0.7446 C   0  0
    6.9269  -20.8876   -0.0879 C   0  0
    8.1077  -20.9165   -0.8246 C   0  0
    8.0538  -20.9109   -2.2172 C   0  0
    6.8275  -20.8704   -2.8784 C   0  0
    5.6467  -20.8417   -2.1414 C   0  0
    9.5174  -20.9497   -3.1307 Cl  0  0
    6.0558  -22.7572    4.4423 C   0  0
    5.9991  -21.5569    5.1557 C   0  0
    6.7901  -21.3771    6.2903 C   0  0
    7.6321  -22.4013    6.7330 C   0  0
    7.6677  -23.6130    6.0365 C   0  0
    6.8786  -23.8003    4.9009 C   0  0
    8.4898  -22.2048    7.9740 C   0  0
    7.7609  -22.6307    9.2703 C   0  0
    8.6564  -22.5584   10.5180 C   0  0
    9.6166  -21.7553   10.5221 O   0  5
    8.3452  -23.3060   11.4709 O   0  0
    6.9073  -24.9992    4.2717 F   0  0
    1.8797  -22.9991    2.6028 H   0  0
    1.3715  -18.3350    0.8324 H   0  0
    3.6924  -23.8418    1.4525 H   0  0
    5.7218  -23.5282   -0.7655 H   0  0
    4.2519  -22.6155    3.4649 H   0  0
    6.0431  -25.6001    0.5724 H   0  0
    4.3636  -26.0050    0.3711 H   0  0
    6.4737  -25.8116   -1.8299 H   0  0
    5.7517  -27.2779   -1.2202 H   0  0
    4.7337  -26.5628   -3.4038 H   0  0
    3.5497  -26.6492   -2.1245 H   0  0
    4.8754  -24.1111   -3.1928 H   0  0
    3.2041  -24.5690   -3.3960 H   0  0
    2.7828  -24.3277   -0.9757 H   0  0
    3.4659  -22.8659   -1.6253 H   0  0
    6.9731  -20.8840    0.9914 H   0  0
    9.0600  -20.9427   -0.3155 H   0  0
    6.7905  -20.8618   -3.9579 H   0  0
    4.6964  -20.8127   -2.6550 H   0  0
    5.3509  -20.7555    4.8305 H   0  0
    6.7441  -20.4411    6.8281 H   0  0
    8.3005  -24.4177    6.3816 H   0  0
    9.4178  -22.7678    7.8542 H   0  0
    8.7929  -21.1575    8.0328 H   0  0
    6.8930  -21.9920    9.4380 H   0  0
    7.3805  -23.6483    9.1662 H   0  0
  1  2  2  0
  1  4  1  0
  1 20  1  0
  2  3  1  0
  2 21  1  0
  3  6  2  0
  3 41  1  0
  4  5  2  0
  4 42  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 22  1  0
 10 11  1  0
 10 12  1  0
 10 43  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 12 19  1  0
 12 44  1  0
 13 29  1  0
 13 45  1  0
 15 16  1  0
 15 46  1  0
 15 47  1  0
 16 17  1  0
 16 48  1  0
 16 49  1  0
 17 18  1  0
 17 50  1  0
 17 51  1  0
 18 19  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 22 23  2  0
 22 27  1  0
 23 24  1  0
 23 56  1  0
 24 25  2  0
 24 57  1  0
 25 26  1  0
 25 28  1  0
 26 27  2  0
 26 58  1  0
 27 59  1  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 30 60  1  0
 31 32  2  0
 31 61  1  0
 32 33  1  0
 32 35  1  0
 33 34  2  0
 33 62  1  0
 34 40  1  0
 35 36  1  0
 35 63  1  0
 35 64  1  0
 36 37  1  0
 36 65  1  0
 36 66  1  0
 37 38  1  0
 37 39  2  0
M  CHG  1  38  -1
M  END
> <Name>
ligand_31

> <OBJECTID>
9223372341800796171

> <activity>
1

> <MY_Bayesian>
35.2434778094149

> <MY_Bayesian#Enrichment>
2.06787329084039

> <MY_Bayesian#EstPGood>
0.99999999403879

> <MY_Bayesian#Prediction>
true

> <%TP>
0.1

> <%FP>
0

$$$$
ligand_59
  SciTegic09172218193D

 66 70  0  0  1  0            999 V2000
   10.3933  -13.4743    0.3549 C   0  0
   10.3855  -14.8455    0.6179 C   0  0
   11.5684  -15.5791    0.7361 C   0  0
   11.5903  -12.7768    0.1969 C   0  0
   12.7924  -13.4878    0.3103 C   0  0
   12.7737  -14.8785    0.5807 C   0  0
   14.1162  -15.2411    0.6249 N   0  0
   14.8320  -14.0728    0.3867 C   0  0
   14.0703  -13.0254    0.1889 N   0  0
   14.6837  -16.5950    0.8301 C   0  0  1  0  0  0
   14.0514  -17.3692    2.0173 C   0  0
   14.8237  -17.3432   -0.5419 C   0  0
   14.0366  -16.7086    3.1973 N   0  0
   13.6233  -18.5128    1.8613 O   0  0
   15.7772  -18.5685   -0.4761 C   0  0
   15.9859  -19.2283   -1.8532 C   0  0
   14.6469  -19.6033   -2.5139 C   0  0
   13.7063  -18.3886   -2.6130 C   0  0
   13.4872  -17.7108   -1.2453 C   0  0
    9.2217  -12.8068    0.2486 F   0  0
    9.2028  -15.4856    0.7617 F   0  0
   16.3189  -13.9744    0.3295 C   0  0
   16.9371  -13.5882   -0.8631 C   0  0
   18.3244  -13.4881   -0.9280 C   0  0
   19.0912  -13.7674    0.2018 C   0  0
   18.4805  -14.1424    1.3973 C   0  0
   17.0933  -14.2423    1.4624 C   0  0
   20.8106  -13.6442    0.1211 Cl  0  0
   13.5054  -17.1186    4.4332 C   0  0
   14.0081  -16.4756    5.5666 C   0  0
   13.5284  -16.8072    6.8307 C   0  0
   12.5352  -17.7785    6.9680 C   0  0
   12.0168  -18.4120    5.8371 C   0  0
   12.4952  -18.0830    4.5716 C   0  0
   12.0082  -18.1366    8.3499 C   0  0
   10.8094  -17.2551    8.7728 C   0  0
   10.1864  -17.6851   10.1112 C   0  0
   10.9066  -18.2787   10.9455 O   0  5
    8.9848  -17.3871   10.2877 O   0  0
   11.5376  -16.6397    0.9365 H   0  0
   11.5866  -11.7167   -0.0089 H   0  0
   15.7055  -16.4450    1.1732 H   0  0
   15.3215  -16.6373   -1.2113 H   0  0
   14.4834  -15.8043    3.2129 H   0  0
   16.7449  -18.2678   -0.0722 H   0  0
   15.3862  -19.3200    0.2097 H   0  0
   16.5334  -18.5448   -2.5042 H   0  0
   16.6113  -20.1159   -1.7497 H   0  0
   14.8242  -20.0197   -3.5062 H   0  0
   14.1633  -20.3911   -1.9340 H   0  0
   14.1268  -17.6633   -3.3115 H   0  0
   12.7476  -18.6937   -3.0343 H   0  0
   12.8973  -18.3749   -0.6135 H   0  0
   12.8810  -16.8194   -1.4003 H   0  0
   16.3438  -13.3699   -1.7396 H   0  0
   18.8018  -13.1940   -1.8513 H   0  0
   19.0788  -14.3527    2.2717 H   0  0
   16.6227  -14.5258    2.3928 H   0  0
   14.7757  -15.7201    5.4771 H   0  0
   13.9265  -16.3068    7.7015 H   0  0
   11.2380  -19.1543    5.9362 H   0  0
   12.0577  -18.5751    3.7169 H   0  0
   11.7286  -19.1922    8.3588 H   0  0
   12.8213  -18.0477    9.0732 H   0  0
   11.1242  -16.2150    8.8637 H   0  0
   10.0393  -17.2787    7.9998 H   0  0
  1  2  2  0
  1  4  1  0
  1 20  1  0
  2  3  1  0
  2 21  1  0
  3  6  2  0
  3 40  1  0
  4  5  2  0
  4 41  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 22  1  0
 10 11  1  0
 10 12  1  0
 10 42  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 12 19  1  0
 12 43  1  0
 13 29  1  0
 13 44  1  0
 15 16  1  0
 15 45  1  0
 15 46  1  0
 16 17  1  0
 16 47  1  0
 16 48  1  0
 17 18  1  0
 17 49  1  0
 17 50  1  0
 18 19  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 23  2  0
 22 27  1  0
 23 24  1  0
 23 55  1  0
 24 25  2  0
 24 56  1  0
 25 26  1  0
 25 28  1  0
 26 27  2  0
 26 57  1  0
 27 58  1  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 30 59  1  0
 31 32  2  0
 31 60  1  0
 32 33  1  0
 32 35  1  0
 33 34  2  0
 33 61  1  0
 34 62  1  0
 35 36  1  0
 35 63  1  0
 35 64  1  0
 36 37  1  0
 36 65  1  0
 36 66  1  0
 37 38  1  0
 37 39  2  0
M  CHG  1  38  -1
M  END
> <Name>
ligand_59

> <OBJECTID>
9223372479239749643

> <activity>
1

> <MY_Bayesian>
35.1750899430377

> <MY_Bayesian#Enrichment>
2.0678732903176

> <MY_Bayesian#EstPGood>
0.999999993785974

> <MY_Bayesian#Prediction>
true

> <%TP>
0.12

> <%FP>
0

$$$$
ligand_101
  SciTegic09172218193D

 72 76  0  0  1  0            999 V2000
   20.3751   -2.2510    1.7607 C   0  0
   13.5280   -5.8916    2.1211 C   0  0
   18.4874   -7.5115   -0.3098 C   0  0
   18.9133   -5.5539    1.0406 C   0  0
   15.1120   -3.9717   -0.4748 C   0  0
   13.3509   -6.7963    0.8820 C   0  0
   14.0651   -6.1920   -2.0747 O   0  0
   19.2460   -6.3759   -0.0389 C   0  0
   17.0773   -7.0248    1.5921 C   0  0
   11.1121   -5.7637    0.5488 C   0  0
   17.9087   -2.4347    1.2886 C   0  0
   11.6802   -2.3892   -1.1533 C   0  0
   11.8491   -4.9942   -2.3432 O   0  0
   17.1399   -3.1019    0.4021 N   0  0
   13.7753   -3.8635   -0.8690 C   0  0
   17.5568   -1.4618    1.9571 O   0  0
   21.0013   -4.3938    1.4900 N   0  0
   19.6977   -4.3124    1.3113 C   0  0
   23.6243   -2.7139    0.7593 C   0  0
   17.3950   -7.8391    0.4997 C   0  0
   12.2585   -5.5532    2.6804 O   0  0
   16.5718   -9.0873    0.1835 C   0  0
   11.3893   -4.8724    1.7755 C   0  0
   12.9918   -5.3692   -1.5030 S   0  0
   13.1272   -2.6173   -0.7376 C   0  0
   15.1511   -1.6468    0.1780 C   0  0
   21.4044   -3.1516    1.7818 N   0  0
   22.8142   -2.8903    2.0358 C   0  0
   17.8308   -5.8856    1.8587 C   0  0
   13.8243   -1.5229   -0.2167 C   0  0
   15.7981   -2.8804    0.0545 C   0  0
   12.3676   -6.2396   -0.0807 N   0  0
   19.2432   -2.9687    1.4021 C   0  0
   23.8611   -1.4390    0.2437 C   0  0
   24.5956   -1.2698   -0.9266 C   0  0
   25.0983   -2.3840   -1.5917 C   0  0
   24.8715   -3.6685   -1.0957 C   0  0
   24.1311   -3.8274    0.0872 C   0  0
   25.4056   -4.7126   -1.8263 O   0  0
   25.1986   -6.0493   -1.3826 C   0  0
   17.3764  -10.1378    0.0162 F   0  0
   15.7020   -9.3827    1.1519 F   0  0
   15.8898   -8.8882   -0.9443 F   0  0
   20.5400   -1.2050    1.9745 H   0  0
   14.1149   -6.4035    2.8833 H   0  0
   14.0576   -4.9727    1.8689 H   0  0
   18.7470   -8.1344   -1.1538 H   0  0
   15.6207   -4.9213   -0.5672 H   0  0
   14.2977   -6.9655    0.3699 H   0  0
   12.9879   -7.7792    1.1838 H   0  0
   20.0832   -6.1280   -0.6758 H   0  0
   16.2454   -7.2651    2.2368 H   0  0
   10.5466   -6.6464    0.8490 H   0  0
   10.5019   -5.2558   -0.1967 H   0  0
   11.0185   -3.1330   -0.7149 H   0  0
   11.3122   -1.4131   -0.8346 H   0  0
   11.5865   -2.4313   -2.2387 H   0  0
   17.5622   -3.9106   -0.0298 H   0  0
   11.8504   -3.9281    1.4839 H   0  0
   10.4585   -4.6342    2.2905 H   0  0
   15.6609   -0.7748    0.5581 H   0  0
   22.8952   -2.0018    2.6642 H   0  0
   23.2217   -3.7122    2.6279 H   0  0
   17.5690   -5.2586    2.6991 H   0  0
   13.3409   -0.5615   -0.1195 H   0  0
   23.4717   -0.5684    0.7515 H   0  0
   24.7735   -0.2788   -1.3174 H   0  0
   25.6670   -2.2513   -2.5005 H   0  0
   23.9365   -4.8088    0.4927 H   0  0
   25.6813   -6.7371   -2.0768 H   0  0
   25.6354   -6.2164   -0.3969 H   0  0
   24.1375   -6.3021   -1.3535 H   0  0
  1 27  1  0
  1 33  2  0
  1 44  1  0
  2  6  1  0
  2 21  1  0
  2 45  1  0
  2 46  1  0
  3  8  2  0
  3 20  1  0
  3 47  1  0
  4 18  1  0
  4  8  1  0
  4 29  2  0
  5 15  2  0
  5 31  1  0
  5 48  1  0
  6 32  1  0
  6 49  1  0
  6 50  1  0
  7 24  2  0
  8 51  1  0
  9 29  1  0
  9 20  2  0
  9 52  1  0
 10 23  1  0
 10 32  1  0
 10 53  1  0
 10 54  1  0
 11 16  2  0
 11 14  1  0
 11 33  1  0
 12 25  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 24  2  0
 14 31  1  0
 14 58  1  0
 15 25  1  0
 15 24  1  0
 17 18  2  0
 17 27  1  0
 18 33  1  0
 19 28  1  0
 19 34  1  0
 19 38  2  0
 20 22  1  0
 21 23  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 59  1  0
 23 60  1  0
 24 32  1  0
 25 30  2  0
 26 30  1  0
 26 31  2  0
 26 61  1  0
 27 28  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 34 35  2  0
 34 66  1  0
 35 36  1  0
 35 67  1  0
 36 37  2  0
 36 68  1  0
 37 38  1  0
 37 39  1  0
 38 69  1  0
 39 40  1  0
 40 70  1  0
 40 71  1  0
 40 72  1  0
M  END
> <Name>
ligand_101

> <OBJECTID>
9223372419110207499

> <activity>
1

> <MY_Bayesian>
34.7471168850055

> <MY_Bayesian#Enrichment>
2.06787328651436

> <MY_Bayesian#EstPGood>
0.999999991946768

> <MY_Bayesian#Prediction>
true

> <%TP>
0.14

> <%FP>
0

$$$$
ligand_218
  SciTegic09172218193D

 55 59  0  0  1  0            999 V2000
    4.8502   -0.1004   -0.4271 F   0  0
    3.6870    0.5748   -0.2838 C   0  0
    2.5033   -0.1399   -0.1032 C   0  0
    1.3097    0.5797    0.0422 C   0  0
    0.0418    0.1031    0.2086 N   0  0
   -0.7142    1.1696    0.2940 C   0  0
   -2.1942    1.0657    0.4363 C   0  0
   -2.9423    0.4979   -0.5989 C   0  0
   -4.3262    0.3969   -0.4837 C   0  0
   -4.9590    0.8579    0.6695 C   0  0
   -6.6743    0.7334    0.8123 Cl  0  0
   -4.2175    1.4158    1.7094 C   0  0
   -2.8337    1.5170    1.5939 C   0  0
   -0.0030    2.3604    0.1952 N   0  0
   -0.5574    3.7311    0.2227 C   0  0  1  0  0  0
    0.0673    4.6080    1.3675 C   0  0
   -0.6416    5.9852    1.5179 C   0  0
   -0.0204    6.8589    2.6262 C   0  0
    0.0265    6.1251    3.9779 C   0  0
    0.7293    4.7618    3.8546 C   0  0
    0.1006    3.8923    2.7480 C   0  0
   -0.4951    4.3593   -1.1882 C   0  0
    0.4017    5.1504   -1.4860 O   0  0
   -1.4425    3.9606   -2.0554 N   0  0
   -1.5605    4.4424   -3.4264 C   0  0
   -0.5023    4.0570   -4.4386 C   0  0
   -1.8742    3.4316   -4.5050 C   0  0
    1.3256    1.9963    0.0120 C   0  0
    2.5146    2.7134   -0.1810 C   0  0
    3.6891    1.9705   -0.3244 C   0  0
    4.8577    2.6257   -0.5096 F   0  0
    2.5100   -1.2195   -0.0814 H   0  0
   -2.4526    0.1398   -1.4934 H   0  0
   -4.9044   -0.0383   -1.2856 H   0  0
   -4.7117    1.7663    2.6038 H   0  0
   -2.2616    1.9393    2.4055 H   0  0
   -1.6169    3.6439    0.4623 H   0  0
    1.1037    4.8214    1.1052 H   0  0
   -0.6088    6.5431    0.5819 H   0  0
   -1.6993    5.8283    1.7360 H   0  0
    0.9910    7.1464    2.3347 H   0  0
   -0.5827    7.7880    2.7272 H   0  0
    0.5338    6.7417    4.7209 H   0  0
   -0.9899    5.9777    4.3465 H   0  0
    1.7873    4.9162    3.6365 H   0  0
    0.6895    4.2358    4.8093 H   0  0
   -0.9141    3.6267    3.0443 H   0  0
    0.6560    2.9561    2.6875 H   0  0
   -2.2182    3.4207   -1.7012 H   0  0
   -2.0136    5.4315   -3.5116 H   0  0
   -0.2196    4.7862   -5.1979 H   0  0
    0.3391    3.4429   -4.1152 H   0  0
   -1.9805    2.3806   -4.2337 H   0  0
   -2.5432    3.7236   -5.3148 H   0  0
    2.5406    3.7913   -0.2278 H   0  0
  1  2  1  0
  2  3  1  0
  2 30  2  0
  3  4  2  0
  3 32  1  0
  4  5  1  0
  4 28  1  0
  5  6  2  0
  6  7  1  0
  6 14  1  0
  7  8  2  0
  7 13  1  0
  8  9  1  0
  8 33  1  0
  9 10  2  0
  9 34  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 35  1  0
 13 36  1  0
 14 15  1  0
 14 28  1  0
 15 16  1  0
 15 22  1  0
 15 37  1  0
 16 17  1  0
 16 21  1  0
 16 38  1  0
 17 18  1  0
 17 39  1  0
 17 40  1  0
 18 19  1  0
 18 41  1  0
 18 42  1  0
 19 20  1  0
 19 43  1  0
 19 44  1  0
 20 21  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 49  1  0
 25 26  1  0
 25 27  1  0
 25 50  1  0
 26 27  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 29  2  0
 29 30  1  0
 29 55  1  0
 30 31  1  0
M  END
> <Name>
ligand_218

> <OBJECTID>
9223372466354847755

> <activity>
1

> <MY_Bayesian>
33.1466874323511

> <MY_Bayesian#Enrichment>
2.06787325970175

> <MY_Bayesian#EstPGood>
0.999999978980497

> <MY_Bayesian#Prediction>
true

> <%TP>
0.16

> <%FP>
0

$$$$
ligand_17
  SciTegic09172218193D

 72 76  0  0  1  0            999 V2000
   20.5158   -2.2940   -0.0212 C   0  0
   14.6055   -6.9848    1.4919 C   0  0
   17.4433   -7.1204   -0.9824 C   0  0
   18.8638   -5.2345   -1.4955 C   0  0
   14.8081   -3.9986   -0.4876 C   0  0
   13.8858   -7.4077    0.1925 C   0  0
   13.1764   -5.6623   -2.2667 O   0  0
   18.2564   -6.0739   -0.5576 C   0  0
   17.8460   -6.4988   -3.2855 C   0  0
   11.7367   -6.7670    1.2685 C   0  0
   18.0811   -2.7197    0.4640 C   0  0
   11.4214   -2.9676    0.9980 C   0  0
   11.0651   -4.8992   -1.0926 O   0  0
   17.0041   -3.1308   -0.2380 N   0  0
   13.4362   -4.0156   -0.2208 C   0  0
   18.0527   -2.1592    1.5607 O   0  0
   20.9549   -3.9972   -1.4226 N   0  0
   19.6984   -4.0861   -1.0339 C   0  0
   23.7722   -3.3469   -0.0488 C   0  0
   17.2316   -7.3286   -2.3462 C   0  0
   13.7307   -7.1145    2.6131 O   0  0
   16.3222   -8.4512   -2.8115 C   0  0
   12.5391   -6.3348    2.5119 C   0  0
   12.4692   -5.3193   -1.0264 S   0  0
   12.9028   -3.0469    0.6552 C   0  0
   15.1114   -2.0997    0.9740 C   0  0
   21.4471   -2.9160   -0.8069 N   0  0
   22.8504   -2.5652   -0.9740 C   0  0
   18.6657   -5.4562   -2.8610 C   0  0
   13.7475   -2.0987    1.2407 C   0  0
   15.6467   -3.0598    0.1099 C   0  0
   12.5681   -6.7413    0.0409 N   0  0
   19.3333   -2.9981   -0.1953 C   0  0
   24.3580   -4.5382   -0.4789 C   0  0
   25.1977   -5.2628    0.3620 C   0  0
   25.4559   -4.7954    1.6470 C   0  0
   24.8792   -3.6078    2.0991 C   0  0
   24.0342   -2.8840    1.2418 C   0  0
   25.1916   -3.2260    3.3897 O   0  0
   24.6289   -2.0294    3.9171 C   0  0
   20.7671   -1.4204    0.5624 H   0  0
   15.4810   -7.6114    1.6612 H   0  0
   14.9540   -5.9535    1.4353 H   0  0
   16.9757   -7.7633   -0.2517 H   0  0
   15.2320   -4.7366   -1.1547 H   0  0
   14.4939   -7.2036   -0.6882 H   0  0
   13.7060   -8.4832    0.1965 H   0  0
   18.4064   -5.9109    0.5001 H   0  0
   17.6856   -6.6562   -4.3423 H   0  0
   11.3766   -7.7887    1.3934 H   0  0
   10.8500   -6.1526    1.1193 H   0  0
   11.0386   -3.9298    1.3312 H   0  0
   11.2247   -2.2552    1.8003 H   0  0
   10.8481   -2.6423    0.1296 H   0  0
   17.1977   -3.6230   -1.0979 H   0  0
   15.3326   -8.0574   -3.0459 H   0  0
   16.7208   -8.9303   -3.7066 H   0  0
   16.2091   -9.2195   -2.0455 H   0  0
   12.8089   -5.2793    2.4627 H   0  0
   11.9457   -6.4768    3.4153 H   0  0
   15.7299   -1.3423    1.4310 H   0  0
   23.1312   -2.7269   -2.0166 H   0  0
   22.9628   -1.4941   -0.7981 H   0  0
   19.1321   -4.8115   -3.5920 H   0  0
   13.3488   -1.3470    1.9067 H   0  0
   24.1583   -4.9103   -1.4735 H   0  0
   25.6454   -6.1842    0.0194 H   0  0
   26.1071   -5.3592    2.2989 H   0  0
   23.5726   -1.9636    1.5659 H   0  0
   24.9787   -1.8883    4.9397 H   0  0
   24.9353   -1.1549    3.3410 H   0  0
   23.5392   -2.0779    3.9458 H   0  0
  1 27  1  0
  1 33  2  0
  1 41  1  0
  2  6  1  0
  2 21  1  0
  2 42  1  0
  2 43  1  0
  3  8  1  0
  3 20  2  0
  3 44  1  0
  4 18  1  0
  4  8  2  0
  4 29  1  0
  5 15  1  0
  5 31  2  0
  5 45  1  0
  6 32  1  0
  6 46  1  0
  6 47  1  0
  7 24  2  0
  8 48  1  0
  9 29  2  0
  9 20  1  0
  9 49  1  0
 10 23  1  0
 10 32  1  0
 10 50  1  0
 10 51  1  0
 11 16  2  0
 11 14  1  0
 11 33  1  0
 12 25  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 24  2  0
 14 31  1  0
 14 55  1  0
 15 25  2  0
 15 24  1  0
 17 18  2  0
 17 27  1  0
 18 33  1  0
 19 28  1  0
 19 34  2  0
 19 38  1  0
 20 22  1  0
 21 23  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 32  1  0
 25 30  1  0
 26 30  2  0
 26 31  1  0
 26 61  1  0
 27 28  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 34 35  1  0
 34 66  1  0
 35 36  2  0
 35 67  1  0
 36 37  1  0
 36 68  1  0
 37 38  2  0
 37 39  1  0
 38 69  1  0
 39 40  1  0
 40 70  1  0
 40 71  1  0
 40 72  1  0
M  END
> <Name>
ligand_17

> <OBJECTID>
9223372165707137035

> <activity>
1

> <MY_Bayesian>
32.7393207265856

> <MY_Bayesian#Enrichment>
2.06787324782152

> <MY_Bayesian#EstPGood>
0.99999997323535

> <MY_Bayesian#Prediction>
true

> <%TP>
0.18

> <%FP>
0

$$$$
ligand_122
  SciTegic09172218193D

 73 77  0  0  1  0            999 V2000
   20.3189   -2.4494    1.9481 C   0  0
   13.5873   -6.1852    1.9922 C   0  0
   18.6592   -7.6180   -0.5251 C   0  0
   18.9651   -5.7308    0.9604 C   0  0
   15.1404   -4.1373   -0.5030 C   0  0
   13.4185   -7.0419    0.7180 C   0  0
   14.1380   -6.3044   -2.2051 O   0  0
   19.3637   -6.4770   -0.1487 C   0  0
   17.1531   -7.2838    1.3494 C   0  0
   11.1714   -6.0163    0.4229 C   0  0
   17.8726   -2.6565    1.3934 C   0  0
   11.6962   -2.5723   -1.1590 C   0  0
   11.9055   -5.1300   -2.4380 O   0  0
   17.1423   -3.2791    0.4444 N   0  0
   13.8072   -4.0300   -0.9091 C   0  0
   17.4805   -1.7373    2.1138 O   0  0
   21.0064   -4.5529    1.5513 N   0  0
   19.7065   -4.4906    1.3397 C   0  0
   23.6035   -2.7608    1.0122 C   0  0
   17.5493   -8.0133    0.2352 C   0  0
   12.3142   -5.8811    2.5629 O   0  0
   11.4395   -5.1725    1.6849 C   0  0
   13.0499   -5.5205   -1.6073 S   0  0
   13.1415   -2.7982   -0.7365 C   0  0
   15.1405   -1.8409    0.2450 C   0  0
   21.3698   -3.3247    1.9382 N   0  0
   22.7652   -3.0484    2.2497 C   0  0
   17.8606   -6.1434    1.7062 C   0  0
   13.8179   -1.7169   -0.1635 C   0  0
   15.8042   -3.0609    0.0817 C   0  0
   12.4317   -6.4555   -0.2236 N   0  0
   19.2159   -3.1672    1.5088 C   0  0
   23.8470   -1.4457    0.6137 C   0  0
   24.6075   -1.1750   -0.5203 C   0  0
   25.1295   -2.2268   -1.2672 C   0  0
   24.8962   -3.5497   -0.8891 C   0  0
   24.1301   -3.8112    0.2586 C   0  0
   25.4501   -4.5261   -1.6946 O   0  0
   25.2321   -5.8965   -1.3763 C   0  0
   19.1175   -8.2859   -1.6441 O   0  0
   18.4210   -9.4423   -2.0959 C   0  0
   20.4513   -1.4168    2.2371 H   0  0
   14.1798   -6.7212    2.7334 H   0  0
   14.1080   -5.2520    1.7777 H   0  0
   15.6626   -5.0762   -0.6258 H   0  0
   14.3672   -7.1856    0.2011 H   0  0
   13.0611   -8.0378    0.9815 H   0  0
   20.2187   -6.1643   -0.7310 H   0  0
   16.3019   -7.6016    1.9324 H   0  0
   10.6133   -6.9152    0.6866 H   0  0
   10.5576   -5.4841   -0.3025 H   0  0
   11.6133   -2.5789   -2.2460 H   0  0
   11.0392   -3.3378   -0.7518 H   0  0
   11.3139   -1.6116   -0.8117 H   0  0
   17.5905   -4.0519   -0.0255 H   0  0
   16.9797   -8.8927   -0.0240 H   0  0
   11.8919   -4.2130    1.4317 H   0  0
   10.5061   -4.9638    2.2078 H   0  0
   15.6350   -0.9799    0.6682 H   0  0
   22.8064   -2.2069    2.9433 H   0  0
   23.1787   -3.9017    2.7910 H   0  0
   17.5459   -5.5749    2.5697 H   0  0
   13.3210   -0.7662   -0.0341 H   0  0
   23.4427   -0.6228    1.1853 H   0  0
   24.7904   -0.1536   -0.8202 H   0  0
   25.7181   -2.0153   -2.1479 H   0  0
   23.9300   -4.8242    0.5737 H   0  0
   25.7313   -6.5211   -2.1169 H   0  0
   25.6449   -6.1513   -0.3991 H   0  0
   24.1705   -6.1483   -1.3952 H   0  0
   18.9105   -9.8306   -2.9890 H   0  0
   18.4301  -10.2340   -1.3452 H   0  0
   17.3884   -9.2099   -2.3611 H   0  0
  1 26  1  0
  1 32  2  0
  1 42  1  0
  2  6  1  0
  2 21  1  0
  2 43  1  0
  2 44  1  0
  3  8  2  0
  3 20  1  0
  3 40  1  0
  4 18  1  0
  4  8  1  0
  4 28  2  0
  5 15  2  0
  5 30  1  0
  5 45  1  0
  6 31  1  0
  6 46  1  0
  6 47  1  0
  7 23  2  0
  8 48  1  0
  9 28  1  0
  9 20  2  0
  9 49  1  0
 10 22  1  0
 10 31  1  0
 10 50  1  0
 10 51  1  0
 11 16  2  0
 11 14  1  0
 11 32  1  0
 12 24  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 23  2  0
 14 30  1  0
 14 55  1  0
 15 24  1  0
 15 23  1  0
 17 18  2  0
 17 26  1  0
 18 32  1  0
 19 27  1  0
 19 33  1  0
 19 37  2  0
 20 56  1  0
 21 22  1  0
 22 57  1  0
 22 58  1  0
 23 31  1  0
 24 29  2  0
 25 29  1  0
 25 30  2  0
 25 59  1  0
 26 27  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 33 34  2  0
 33 64  1  0
 34 35  1  0
 34 65  1  0
 35 36  2  0
 35 66  1  0
 36 37  1  0
 36 38  1  0
 37 67  1  0
 38 39  1  0
 39 68  1  0
 39 69  1  0
 39 70  1  0
 40 41  1  0
 41 71  1  0
 41 72  1  0
 41 73  1  0
M  END
> <Name>
ligand_122

> <OBJECTID>
9223372178592038923

> <activity>
1

> <MY_Bayesian>
32.6535206468496

> <MY_Bayesian#Enrichment>
2.0678732449398

> <MY_Bayesian#EstPGood>
0.999999971841786

> <MY_Bayesian#Prediction>
true

> <%TP>
0.2

> <%FP>
0

$$$$
ligand_16
  SciTegic09172218193D

 60 64  0  0  1  0            999 V2000
    1.1227    2.3501    0.8906 N   0  0
    0.6668    2.7976    2.1256 C   0  0
    1.0223    4.0297    2.3954 N   0  0
    1.8379    3.4070    0.3422 C   0  0
    1.7549    4.4322    1.3162 C   0  0
    2.1687    0.2707   -0.0150 C   0  0
    2.7846   -0.2545    1.0631 N   0  0
    4.0026   -0.9398    1.0078 C   0  0
    0.8533    1.0388    0.2616 C   0  0  2  0  0  0
    2.5274    3.5917   -0.8639 C   0  0
    5.2062   -0.2391    1.1421 C   0  0
    4.0194   -2.3287    0.8413 C   0  0
    6.4560   -2.3209    0.9237 C   0  0
    2.3781    5.6668    1.0907 C   0  0
    7.7641   -3.0572    0.8772 C   0  0
    3.1391    4.8320   -1.0624 C   0  0
   -0.1706    2.0032    3.0691 C   0  0
    3.0683    5.8487   -0.1075 C   0  0
    5.2368   -3.0079    0.7977 C   0  0
    6.4186   -0.9270    1.0971 C   0  0
    2.6171    0.1887   -1.1612 O   0  0
    8.8178   -2.3906    0.9974 O   0  0
   -0.1128    1.1838   -0.9683 C   0  0
   -1.4567    2.4480    3.3881 C   0  0
    0.3265    0.8315    3.6471 C   0  0
    2.8643   -3.0259    0.7225 F   0  0
    5.2095    1.1042    1.3164 F   0  0
    3.8163    5.0499   -2.2127 F   0  0
    3.6764    7.0332   -0.3454 F   0  0
    7.7333   -4.2998    0.7220 O   0  5
   -1.7515    0.5416    4.8319 C   0  0
   -0.4659    0.0983    4.5264 C   0  0
   -2.2491    1.7147    4.2673 C   0  0
   -2.7337   -0.3675    5.9214 Cl  0  0
   -0.5615   -0.1936   -1.5396 C   0  0
   -1.3706    2.0462   -0.6537 C   0  0
   -1.5176   -0.0634   -2.7416 C   0  0
   -2.3294    2.1741   -1.8537 C   0  0
   -2.7453    0.7999   -2.4052 C   0  0
    2.3648   -0.1406    1.9727 H   0  0
    0.3116    0.4368    0.9905 H   0  0
    2.5943    2.8188   -1.6149 H   0  0
    2.3257    6.4599    1.8217 H   0  0
    5.2220   -4.0807    0.6654 H   0  0
    7.3342   -0.3615    1.2006 H   0  0
    0.4302    1.6995   -1.7628 H   0  0
   -1.8435    3.3576    2.9511 H   0  0
    1.3261    0.4913    3.4221 H   0  0
   -0.0823   -0.8082    4.9714 H   0  0
   -3.2447    2.0563    4.5099 H   0  0
    0.2983   -0.7871   -1.8499 H   0  0
   -1.0532   -0.7696   -0.7540 H   0  0
   -1.9076    1.6116    0.1912 H   0  0
   -1.0825    3.0508   -0.3426 H   0  0
   -0.9820    0.3786   -3.5834 H   0  0
   -1.8382   -1.0524   -3.0711 H   0  0
   -3.2147    2.7416   -1.5641 H   0  0
   -1.8445    2.7499   -2.6436 H   0  0
   -3.3687    0.9253   -3.2913 H   0  0
   -3.3623    0.2836   -1.6681 H   0  0
  1  2  1  0
  1  4  1  0
  1  9  1  0
  2  3  2  0
  2 17  1  0
  3  5  1  0
  4  5  1  0
  4 10  2  0
  5 14  2  0
  6  7  1  0
  6  9  1  0
  6 21  2  0
  7  8  1  0
  7 40  1  0
  8 11  2  0
  8 12  1  0
  9 23  1  0
  9 41  1  0
 10 16  1  0
 10 42  1  0
 11 20  1  0
 11 27  1  0
 12 19  2  0
 12 26  1  0
 13 15  1  0
 13 19  1  0
 13 20  2  0
 14 18  1  0
 14 43  1  0
 15 22  2  0
 15 30  1  0
 16 18  2  0
 16 28  1  0
 17 24  2  0
 17 25  1  0
 18 29  1  0
 19 44  1  0
 20 45  1  0
 23 35  1  0
 23 36  1  0
 23 46  1  0
 24 33  1  0
 24 47  1  0
 25 32  2  0
 25 48  1  0
 31 32  1  0
 31 33  2  0
 31 34  1  0
 32 49  1  0
 33 50  1  0
 35 37  1  0
 35 51  1  0
 35 52  1  0
 36 38  1  0
 36 53  1  0
 36 54  1  0
 37 39  1  0
 37 55  1  0
 37 56  1  0
 38 39  1  0
 38 57  1  0
 38 58  1  0
 39 59  1  0
 39 60  1  0
M  CHG  1  30  -1
M  END
> <Name>
ligand_16

> <OBJECTID>
9223372346095763467

> <activity>
1

> <MY_Bayesian>
31.4314504325009

> <MY_Bayesian#Enrichment>
2.06787318378515

> <MY_Bayesian#EstPGood>
0.999999942268092

> <MY_Bayesian#Prediction>
true

> <%TP>
0.22

> <%FP>
0

$$$$
ligand_187
  SciTegic09172218193D

 66 70  0  0  1  0            999 V2000
   16.0126  -19.1002   -3.5961 C   0  0
   15.5724  -20.3372   -3.0943 C   0  0
   16.0068  -20.7747   -1.8283 C   0  0
   16.8740  -18.2707   -2.8798 C   0  0
   17.3065  -18.6969   -1.6199 C   0  0
   16.8731  -19.9411   -1.1083 C   0  0
   17.4855  -20.0409    0.1328 N   0  0
   18.2152  -18.8658    0.2906 C   0  0
   18.1354  -18.0622   -0.7406 N   0  0
   17.3418  -21.1775    1.0695 C   0  0  1  0  0  0
   18.7092  -21.8152    1.4218 C   0  0
   19.1724  -21.6746    2.6788 N   0  0
   19.3385  -22.4066    0.5437 O   0  0
   14.6388  -21.1925   -3.9058 C   0  0
   14.2626  -22.2827   -3.4160 O   0  5
   14.2815  -20.7728   -5.0308 O   0  0
   16.3812  -20.8491    2.2712 C   0  0
   20.4320  -22.2062    3.2025 C   0  0
   19.0337  -18.5083    1.4794 C   0  0
   18.4237  -18.0049    2.6304 C   0  0
   19.2001  -17.6653    3.7350 C   0  0
   20.5844  -17.8201    3.6806 C   0  0
   21.1986  -18.3110    2.5296 C   0  0
   20.4222  -18.6531    1.4259 C   0  0
   20.7999  -21.5809    4.5680 C   0  0
   22.1464  -22.0936    5.1155 C   0  0
   22.1835  -23.6309    5.1905 C   0  0
   21.8314  -24.2724    3.8358 C   0  0
   20.4873  -23.7543    3.2854 C   0  0
   15.1147  -20.0438    1.8580 C   0  0
   14.1838  -19.7381    3.0481 C   0  0
   13.7854  -21.0143    3.8089 C   0  0
   15.0224  -21.8220    4.2380 C   0  0
   15.9473  -22.1290    3.0440 C   0  0
   21.5460  -17.4096    5.0533 Cl  0  0
   15.6831  -18.7595   -4.5679 H   0  0
   15.6807  -21.7217   -1.4227 H   0  0
   17.1946  -17.3238   -3.2887 H   0  0
   16.8406  -21.9641    0.5044 H   0  0
   18.6025  -21.1654    3.3378 H   0  0
   16.9248  -20.2235    2.9788 H   0  0
   21.1971  -21.8822    2.4921 H   0  0
   17.3516  -17.8758    2.6686 H   0  0
   18.7294  -17.2815    4.6282 H   0  0
   22.2715  -18.4298    2.4924 H   0  0
   20.8964  -19.0355    0.5333 H   0  0
   20.8373  -20.4954    4.4852 H   0  0
   20.0116  -21.7973    5.2912 H   0  0
   22.9557  -21.7414    4.4738 H   0  0
   22.3339  -21.6676    6.1019 H   0  0
   23.1687  -23.9655    5.5177 H   0  0
   21.4778  -23.9743    5.9487 H   0  0
   22.6231  -24.0564    3.1166 H   0  0
   21.7996  -25.3581    3.9350 H   0  0
   19.6747  -24.1114    3.9202 H   0  0
   20.3132  -24.1942    2.3028 H   0  0
   15.3934  -19.0967    1.3952 H   0  0
   14.5609  -20.5994    1.0993 H   0  0
   14.6854  -19.0507    3.7312 H   0  0
   13.2902  -19.2200    2.6979 H   0  0
   13.1847  -20.7572    4.6821 H   0  0
   13.1503  -21.6329    3.1727 H   0  0
   15.5782  -21.2630    4.9925 H   0  0
   14.7108  -22.7514    4.7164 H   0  0
   15.4329  -22.8077    2.3615 H   0  0
   16.8127  -22.6799    3.4115 H   0  0
  1  2  2  0
  1  4  1  0
  1 36  1  0
  2  3  1  0
  2 14  1  0
  3  6  2  0
  3 37  1  0
  4  5  2  0
  4 38  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 19  1  0
 10 11  1  0
 10 17  1  0
 10 39  1  0
 11 12  1  0
 11 13  2  0
 12 18  1  0
 12 40  1  0
 14 15  1  0
 14 16  2  0
 17 30  1  0
 17 34  1  0
 17 41  1  0
 18 25  1  0
 18 29  1  0
 18 42  1  0
 19 20  2  0
 19 24  1  0
 20 21  1  0
 20 43  1  0
 21 22  2  0
 21 44  1  0
 22 23  1  0
 22 35  1  0
 23 24  2  0
 23 45  1  0
 24 46  1  0
 25 26  1  0
 25 47  1  0
 25 48  1  0
 26 27  1  0
 26 49  1  0
 26 50  1  0
 27 28  1  0
 27 51  1  0
 27 52  1  0
 28 29  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 31  1  0
 30 57  1  0
 30 58  1  0
 31 32  1  0
 31 59  1  0
 31 60  1  0
 32 33  1  0
 32 61  1  0
 32 62  1  0
 33 34  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
M  CHG  1  15  -1
M  END
> <Name>
ligand_187

> <OBJECTID>
9223372268786352139

> <activity>
1

> <MY_Bayesian>
30.7824753883322

> <MY_Bayesian#Enrichment>
2.06787312903821

> <MY_Bayesian#EstPGood>
0.999999915793093

> <MY_Bayesian#Prediction>
true

> <%TP>
0.24

> <%FP>
0

$$$$
ligand_78
  SciTegic09172218193D

 59 63  0  0  1  0            999 V2000
    4.2847   -1.6958   -0.8296 C   0  0
    4.3441   -2.9627   -1.4136 C   0  0
    5.4700   -3.7797   -1.2867 C   0  0
    5.3547   -1.1906   -0.0920 C   0  0
    6.4972   -1.9890    0.0517 C   0  0
    6.5463   -3.2744   -0.5425 C   0  0
    7.8014   -3.7671   -0.1995 N   0  0
    8.4038   -2.7715    0.5622 C   0  0
    7.6557   -1.7068    0.7148 N   0  0
    8.4071   -5.0605   -0.5960 C   0  0  1  0  0  0
    7.4670   -6.2795   -0.4013 C   0  0
    9.1514   -4.9200   -1.9699 C   0  0
    6.9393   -6.4108    0.8361 N   0  0
    7.2571   -7.0625   -1.3278 O   0  0
   10.1415   -6.0844   -2.2504 C   0  0
   10.9411   -5.8786   -3.5518 C   0  0
   10.0146   -5.6372   -4.7573 C   0  0
    9.0503   -4.4645   -4.5025 C   0  0
    8.2428   -4.6490   -3.2017 C   0  0
    3.1726   -0.9409   -0.9808 F   0  0
    3.2856   -3.4150   -2.1238 F   0  0
    9.7715   -2.8514    1.1509 C   0  0
   10.0708   -3.8087    2.1251 C   0  0
   11.3502   -3.8702    2.6709 C   0  0
   12.3263   -2.9698    2.2478 C   0  0
   12.0313   -2.0059    1.2854 C   0  0
   10.7519   -1.9443    0.7392 C   0  0
   13.9122   -3.0465    2.9241 Cl  0  0
    6.0199   -7.3577    1.3091 C   0  0
    6.0385   -7.5045    2.6557 N   0  0
    5.1825   -8.3930    3.2144 C   0  0
    4.2768   -9.1594    2.4693 C   0  0
    4.2668   -8.9836    1.0779 C   0  0
    5.1406   -8.0755    0.4852 C   0  0
    3.3505  -10.1288    3.1391 C   0  0
    3.4141  -10.2322    4.3856 O   0  5
    2.5634  -10.7826    2.4169 O   0  0
    5.4944   -4.7547   -1.7502 H   0  0
    5.3008   -0.2087    0.3542 H   0  0
    9.1941   -5.2598    0.1289 H   0  0
    9.7825   -4.0333   -1.8717 H   0  0
    7.2271   -5.7392    1.5312 H   0  0
   10.8361   -6.1936   -1.4163 H   0  0
    9.6063   -7.0313   -2.3213 H   0  0
   11.6136   -5.0275   -3.4342 H   0  0
   11.5770   -6.7448   -3.7388 H   0  0
   10.6085   -5.4442   -5.6515 H   0  0
    9.4402   -6.5423   -4.9616 H   0  0
    9.6200   -3.5357   -4.4445 H   0  0
    8.3712   -4.3507   -5.3483 H   0  0
    7.5367   -5.4680   -3.3386 H   0  0
    7.6440   -3.7532   -3.0432 H   0  0
    9.3143   -4.5034    2.4610 H   0  0
   11.5822   -4.6122    3.4210 H   0  0
   12.7898   -1.3075    0.9635 H   0  0
   10.5240   -1.1953   -0.0058 H   0  0
    5.2396   -8.4771    4.2907 H   0  0
    3.5854   -9.5410    0.4504 H   0  0
    5.1076   -7.9381   -0.5844 H   0  0
  1  2  2  0
  1  4  1  0
  1 20  1  0
  2  3  1  0
  2 21  1  0
  3  6  2  0
  3 38  1  0
  4  5  2  0
  4 39  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 22  1  0
 10 11  1  0
 10 12  1  0
 10 40  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 12 19  1  0
 12 41  1  0
 13 29  1  0
 13 42  1  0
 15 16  1  0
 15 43  1  0
 15 44  1  0
 16 17  1  0
 16 45  1  0
 16 46  1  0
 17 18  1  0
 17 47  1  0
 17 48  1  0
 18 19  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 22 23  2  0
 22 27  1  0
 23 24  1  0
 23 53  1  0
 24 25  2  0
 24 54  1  0
 25 26  1  0
 25 28  1  0
 26 27  2  0
 26 55  1  0
 27 56  1  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 31 57  1  0
 32 33  1  0
 32 35  1  0
 33 34  2  0
 33 58  1  0
 34 59  1  0
 35 36  1  0
 35 37  2  0
M  CHG  1  36  -1
M  END
> <Name>
ligand_78

> <OBJECTID>
9223372363275632651

> <activity>
1

> <MY_Bayesian>
30.0625717567956

> <MY_Bayesian#Enrichment>
2.0678730393052

> <MY_Bayesian#EstPGood>
0.999999872399234

> <MY_Bayesian#Prediction>
true

> <%TP>
0.26

> <%FP>
0

$$$$
ligand_42
  SciTegic09172218193D

 68 72  0  0  1  0            999 V2000
    8.6222   -4.2839    0.0111 C   0  0
    1.7837   -4.5709    3.8805 C   0  0
    2.8392   -5.0160   -0.4030 C   0  0
    9.2941   -6.5667   -1.1238 C   0  0
    2.5259   -6.1639   -1.1559 C   0  0
   14.2515   -2.6074    0.7474 C   0  0
   14.1474   -1.2131    0.6966 C   0  0
   -0.4987   -4.6333    2.1212 C   0  0
   10.7678   -4.7222   -0.5443 N   0  0
    6.6726   -3.9115    1.2243 O   0  0
    1.5739   -4.0098    0.4004 S   0  0
    0.4665   -4.2256    4.3150 O   0  0
    6.5625   -5.0753   -0.7545 N   0  0
    2.2419   -2.9126    1.1110 O   0  0
    0.8247   -5.0689    1.6144 N   0  0
    5.1982   -5.3965   -0.8487 C   0  0
    9.5412   -5.2059   -0.5542 C   0  0
   -0.3521   -3.6464    3.2969 C   0  0
    3.5488   -6.9030   -1.7556 C   0  0
    7.2018   -4.4010    0.2253 C   0  0
   13.1028   -3.3759    0.5416 C   0  0
    1.7164   -5.5592    2.6956 C   0  0
    9.4225   -3.2457    0.4634 C   0  0
   11.7868   -1.3626    0.2401 C   0  0
    0.5619   -3.7018   -0.6169 O   0  0
   11.8709   -2.7583    0.2873 C   0  0
   10.7081   -3.5362    0.0824 N   0  0
    1.0909   -6.6351   -1.3572 C   0  0
    4.8766   -6.5200   -1.6075 C   0  0
    4.1776   -4.6388   -0.2596 C   0  0
   12.9266   -0.5918    0.4447 C   0  0
    9.7869   -6.8999   -2.3894 C   0  0
    9.5434   -8.1619   -2.9248 C   0  0
    8.8074   -9.0975   -2.1957 C   0  0
    8.3238   -8.7737   -0.9271 C   0  0
    8.5692   -7.5123   -0.3920 C   0  0
    8.5428  -10.4740   -2.7779 C   0  0
   15.5847   -3.2988    1.0272 C   0  0
   15.4593   -4.1124    2.0763 F   0  0
   15.9396   -4.0233   -0.0343 F   0  0
   16.5647   -2.4316    1.2886 F   0  0
    2.3161   -3.6598    3.6046 H   0  0
    2.3227   -5.0180    4.7158 H   0  0
   15.0191   -0.5940    0.8521 H   0  0
   -1.0410   -5.5245    2.4387 H   0  0
   -1.0704   -4.1979    1.3015 H   0  0
    7.1456   -5.4641   -1.4810 H   0  0
    0.0980   -2.7088    2.9652 H   0  0
   -1.3285   -3.4081    3.7189 H   0  0
    3.3196   -7.7811   -2.3419 H   0  0
   13.1715   -4.4543    0.5833 H   0  0
    2.7057   -5.7549    2.2816 H   0  0
    1.3259   -6.5207    3.0304 H   0  0
    9.1884   -2.3371    0.9990 H   0  0
   10.8469   -0.8687    0.0395 H   0  0
    1.0460   -7.5873   -1.8873 H   0  0
    0.5840   -6.7783   -0.4042 H   0  0
    0.5285   -5.9115   -1.9470 H   0  0
    5.6521   -7.1081   -2.0783 H   0  0
    4.4169   -3.7495    0.3021 H   0  0
   12.8654    0.4860    0.4070 H   0  0
   10.3535   -6.1793   -2.9616 H   0  0
    9.9261   -8.4090   -3.9044 H   0  0
    7.7598   -9.4959   -0.3548 H   0  0
    8.1914   -7.2705    0.5911 H   0  0
    9.3360  -11.1630   -2.4866 H   0  0
    7.5933  -10.8768   -2.4230 H   0  0
    8.5019  -10.4417   -3.8675 H   0  0
  1 20  1  0
  1 23  2  0
  1 17  1  0
  2 12  1  0
  2 22  1  0
  2 42  1  0
  2 43  1  0
  3  5  2  0
  3 30  1  0
  3 11  1  0
  4 17  1  0
  4 32  2  0
  4 36  1  0
  5 19  1  0
  5 28  1  0
  6  7  2  0
  6 21  1  0
  6 38  1  0
  7 31  1  0
  7 44  1  0
  8 18  1  0
  8 15  1  0
  8 45  1  0
  8 46  1  0
  9 17  2  0
  9 27  1  0
 10 20  2  0
 11 15  1  0
 11 25  2  0
 11 14  2  0
 12 18  1  0
 13 16  1  0
 13 20  1  0
 13 47  1  0
 15 22  1  0
 16 30  2  0
 16 29  1  0
 18 48  1  0
 18 49  1  0
 19 29  2  0
 19 50  1  0
 21 26  2  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 27  1  0
 23 54  1  0
 24 31  2  0
 24 26  1  0
 24 55  1  0
 26 27  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 33  1  0
 32 62  1  0
 33 34  2  0
 33 63  1  0
 34 35  1  0
 34 37  1  0
 35 36  2  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 37 67  1  0
 37 68  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <Name>
ligand_42

> <OBJECTID>
9223372221541711883

> <activity>
1

> <MY_Bayesian>
30.0608495278653

> <MY_Bayesian#Enrichment>
2.0678730390437

> <MY_Bayesian#EstPGood>
0.999999872272775

> <MY_Bayesian#Prediction>
true

> <%TP>
0.28

> <%FP>
0

$$$$
ligand_37
  SciTegic09172218193D

 58 62  0  0  1  0            999 V2000
    2.5653   -3.3584    3.5781 F   0  0
    2.8665   -4.5243    2.9567 C   0  0
    3.6834   -5.4489    3.5992 C   0  0
    4.0061   -6.6544    2.9847 C   0  0
    3.5110   -6.9504    1.7206 C   0  0
    2.6941   -6.0298    1.0731 C   0  0
    2.3702   -4.8083    1.6813 C   0  0
    1.5493   -3.8374    1.0778 N   0  0
    1.3737   -3.5846   -0.2372 C   0  0
    1.9282   -4.2067   -1.1448 O   0  0
    0.4459   -2.3906   -0.5693 C   0  0  2  0  0  0
   -0.2657   -2.4616   -1.9673 C   0  0
   -1.1360   -3.7421   -2.1319 C   0  0
   -1.8485   -3.8131   -3.4969 C   0  0
   -2.6912   -2.5554   -3.7689 C   0  0
   -1.8490   -1.2760   -3.6297 C   0  0
   -1.1337   -1.2040   -2.2663 C   0  0
    1.1459   -1.1007   -0.3865 N   0  0
    0.8016   -0.0800    0.4921 C   0  0
    1.5725    0.9747    0.3932 N   0  0
    2.4803    0.6600   -0.5763 C   0  0
    3.5359    1.4359   -1.0736 C   0  0
    4.3312    0.8978   -2.0849 C   0  0
    5.3551    1.6303   -2.5793 F   0  0
    4.0866   -0.3792   -2.5944 C   0  0
    4.8801   -0.8633   -3.5769 F   0  0
    3.0416   -1.1746   -2.1177 C   0  0
    2.2448   -0.6361   -1.0980 C   0  0
   -0.3378   -0.1275    1.4505 C   0  0
   -0.3282   -1.0318    2.5161 C   0  0
   -1.3988   -1.0705    3.4051 C   0  0
   -2.4741   -0.2008    3.2304 C   0  0
   -3.8015   -0.2495    4.3321 Cl  0  0
   -2.4845    0.7100    2.1754 C   0  0
   -1.4136    0.7492    1.2863 C   0  0
    4.0704   -5.2297    4.5836 H   0  0
    4.6409   -7.3648    3.4938 H   0  0
    3.7555   -7.8894    1.2459 H   0  0
    2.3075   -6.2899    0.0994 H   0  0
    1.1179   -3.1935    1.7230 H   0  0
   -0.3574   -2.4266    0.1667 H   0  0
    0.5070   -2.5001   -2.7374 H   0  0
   -0.5317   -4.6417   -2.0148 H   0  0
   -1.8831   -3.7782   -1.3374 H   0  0
   -1.1051   -3.9303   -4.2872 H   0  0
   -2.4810   -4.7006   -3.5411 H   0  0
   -3.1303   -2.6077   -4.7660 H   0  0
   -3.5271   -2.5189   -3.0686 H   0  0
   -1.1071   -1.2415   -4.4291 H   0  0
   -2.4819   -0.3980   -3.7648 H   0  0
   -1.8764   -1.0783   -1.4766 H   0  0
   -0.5230   -0.3008   -2.2511 H   0  0
    3.7303    2.4257   -0.6881 H   0  0
    2.8701   -2.1590   -2.5262 H   0  0
    0.5093   -1.6974    2.6620 H   0  0
   -1.3921   -1.7698    4.2285 H   0  0
   -3.3183    1.3845    2.0461 H   0  0
   -1.4224    1.4555    0.4684 H   0  0
  1  2  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 36  1  0
  4  5  2  0
  4 37  1  0
  5  6  1  0
  5 38  1  0
  6  7  2  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  8 40  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 18  1  0
 11 41  1  0
 12 13  1  0
 12 17  1  0
 12 42  1  0
 13 14  1  0
 13 43  1  0
 13 44  1  0
 14 15  1  0
 14 45  1  0
 14 46  1  0
 15 16  1  0
 15 47  1  0
 15 48  1  0
 16 17  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 19  1  0
 18 28  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 21 22  2  0
 21 28  1  0
 22 23  1  0
 22 53  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 54  1  0
 29 30  2  0
 29 35  1  0
 30 31  1  0
 30 55  1  0
 31 32  2  0
 31 56  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 57  1  0
 35 58  1  0
M  END
> <Name>
ligand_37

> <OBJECTID>
9223372483534716939

> <activity>
1

> <MY_Bayesian>
29.8526128841952

> <MY_Bayesian#Enrichment>
2.0678730054833

> <MY_Bayesian#EstPGood>
0.999999856043349

> <MY_Bayesian#Prediction>
true

> <%TP>
0.3

> <%FP>
0

$$$$
ligand_162
  SciTegic09172218193D

 62 66  0  0  1  0            999 V2000
   25.2971  -13.6902   -4.5957 C   0  0
   24.9416  -14.9458   -4.1037 C   0  0
   24.9900  -15.2475   -2.7406 C   0  0
   25.7188  -12.6723   -3.7405 C   0  0
   25.7766  -12.9443   -2.3663 C   0  0
   25.4147  -14.2252   -1.8801 C   0  0
   25.5907  -14.1397   -0.5066 N   0  0
   26.0217  -12.8388   -0.2602 C   0  0
   26.1500  -12.1178   -1.3463 N   0  0
   25.3398  -15.2335    0.4579 C   0  0  1  0  0  0
   26.6094  -15.5927    1.2694 C   0  0
   26.6347  -15.2854    2.5805 N   0  0
   27.5591  -16.1233    0.6920 O   0  0
   27.7318  -15.5555    3.5103 C   0  0
   27.5624  -14.8093    4.8482 C   0  0
   28.7078  -15.1249    5.8291 C   0  0
   28.8257  -16.5333    6.0209 O   0  0
   29.1042  -17.2624    4.8268 C   0  0
   27.9819  -17.0550    3.7913 C   0  0
   26.3379  -12.2710    1.0772 C   0  0
   25.3137  -11.8283    1.9170 C   0  0
   25.6224  -11.2924    3.1643 C   0  0
   26.9545  -11.1898    3.5619 C   0  0
   27.9808  -11.6171    2.7209 C   0  0
   27.6722  -12.1565    1.4753 C   0  0
   24.0118  -15.0246    1.2746 C   0  0
   22.8272  -14.4944    0.4153 C   0  0
   21.5335  -14.3026    1.2313 C   0  0
   21.1269  -15.5867    1.9744 C   0  0
   22.2794  -16.1238    2.8404 C   0  0
   23.5693  -16.3180    2.0195 C   0  0
   27.3370  -10.5360    5.1122 Cl  0  0
   25.2441  -13.5032   -5.6584 H   0  0
   24.6194  -15.7080   -4.7982 H   0  0
   24.7094  -16.2266   -2.3820 H   0  0
   25.9914  -11.7021   -4.1289 H   0  0
   25.1695  -16.1258   -0.1457 H   0  0
   25.8208  -14.8408    2.9783 H   0  0
   28.6258  -15.1484    3.0300 H   0  0
   27.5111  -13.7343    4.6811 H   0  0
   26.6131  -15.0901    5.3072 H   0  0
   29.6532  -14.7173    5.4661 H   0  0
   28.5161  -14.6541    6.7938 H   0  0
   30.0690  -16.9542    4.4196 H   0  0
   29.1951  -18.3202    5.0750 H   0  0
   27.0640  -17.5147    4.1606 H   0  0
   28.2356  -17.5819    2.8709 H   0  0
   24.2816  -11.8989    1.6050 H   0  0
   24.8312  -10.9559    3.8182 H   0  0
   29.0115  -11.5351    3.0332 H   0  0
   28.4669  -12.4906    0.8235 H   0  0
   24.1982  -14.2710    2.0393 H   0  0
   23.0813  -13.5391   -0.0450 H   0  0
   22.6364  -15.1851   -0.4077 H   0  0
   21.6780  -13.4968    1.9528 H   0  0
   20.7239  -13.9808    0.5751 H   0  0
   20.2492  -15.3986    2.5940 H   0  0
   20.8316  -16.3475    1.2500 H   0  0
   22.4727  -15.4298    3.6600 H   0  0
   21.9871  -17.0671    3.3035 H   0  0
   23.4121  -17.1184    1.2945 H   0  0
   24.3525  -16.6747    2.6881 H   0  0
  1  2  2  0
  1  4  1  0
  1 33  1  0
  2  3  1  0
  2 34  1  0
  3  6  2  0
  3 35  1  0
  4  5  2  0
  4 36  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 20  1  0
 10 11  1  0
 10 26  1  0
 10 37  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 38  1  0
 14 15  1  0
 14 19  1  0
 14 39  1  0
 15 16  1  0
 15 40  1  0
 15 41  1  0
 16 17  1  0
 16 42  1  0
 16 43  1  0
 17 18  1  0
 18 19  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 21  2  0
 20 25  1  0
 21 22  1  0
 21 48  1  0
 22 23  2  0
 22 49  1  0
 23 24  1  0
 23 32  1  0
 24 25  2  0
 24 50  1  0
 25 51  1  0
 26 27  1  0
 26 31  1  0
 26 52  1  0
 27 28  1  0
 27 53  1  0
 27 54  1  0
 28 29  1  0
 28 55  1  0
 28 56  1  0
 29 30  1  0
 29 57  1  0
 29 58  1  0
 30 31  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
M  END
> <Name>
ligand_162

> <OBJECTID>
9223372427700142091

> <activity>
1

> <MY_Bayesian>
29.2176274686487

> <MY_Bayesian#Enrichment>
2.0678728751768

> <MY_Bayesian#EstPGood>
0.999999793028606

> <MY_Bayesian#Prediction>
true

> <%TP>
0.32

> <%FP>
0

$$$$
ligand_214
  SciTegic09172218193D

 73 77  0  0  1  0            999 V2000
   -6.3231    3.7567    0.1628 O   0  5
   -5.3022    4.2765   -0.3416 C   0  0
   -5.2860    5.3554   -0.9734 O   0  0
   -3.9497    3.5678   -0.1622 C   0  0
   -4.0876    2.0409    0.0445 C   0  0
   -2.7399    1.3359    0.0869 C   0  0
   -2.0724    1.1799    1.3033 C   0  0
   -0.8368    0.5396    1.3413 C   0  0
   -0.2652    0.0489    0.1641 C   0  0
   -0.9305    0.2150   -1.0533 C   0  0
   -2.1660    0.8553   -1.0917 C   0  0
    1.0575   -0.6339    0.2348 C   0  0
    2.1830   -0.0580    0.7638 N   0  3
    3.2328   -0.9569    0.7347 C   0  0
    4.5572   -0.8390    1.1626 C   0  0
    5.3755   -1.9578    1.0131 C   0  0
    4.8939   -3.1419    0.4632 C   0  0
    3.5729   -3.2622    0.0323 C   0  0
    2.7376   -2.1432    0.1680 C   0  0
    1.3833   -1.9276   -0.1479 N   0  0
    0.4368   -2.9070   -0.7343 C   0  0  1  0  0  0
    0.5572   -2.9648   -2.3004 C   0  0
   -0.6812   -3.6246   -2.9688 C   0  0
   -0.6169   -3.5878   -4.5080 C   0  0
    0.6898   -4.2050   -5.0372 C   0  0
    1.9237   -3.5310   -4.4112 C   0  0
    1.8788   -3.5521   -2.8696 C   0  0
    0.4051   -4.2537    0.0323 C   0  0
    0.5673   -5.3268   -0.5485 O   0  0
    0.2061   -4.1694    1.3610 N   0  0
    0.2470   -5.2831    2.3123 C   0  0
   -0.4287   -4.9263    3.6568 C   0  0
    0.4073   -3.9290    4.4889 C   0  0
    1.8453   -4.4382    4.7153 C   0  0
    2.5339   -4.8331    3.3936 C   0  0
    1.6756   -5.8242    2.5782 C   0  0
   -3.4422    4.0166    0.6924 H   0  0
   -3.3256    3.7709   -1.0342 H   0  0
   -4.6922    1.6002   -0.7510 H   0  0
   -4.6292    1.8286    0.9685 H   0  0
   -2.5088    1.5553    2.2177 H   0  0
   -0.3309    0.4211    2.2889 H   0  0
   -0.4938   -0.1360   -1.9748 H   0  0
   -2.6727    0.9828   -2.0375 H   0  0
    4.9393    0.0730    1.5978 H   0  0
    6.4056   -1.9068    1.3348 H   0  0
    5.5589   -3.9881    0.3694 H   0  0
    3.2226   -4.1942   -0.3858 H   0  0
   -0.5583   -2.5067   -0.5360 H   0  0
    0.5459   -1.9296   -2.6420 H   0  0
   -0.7741   -4.6635   -2.6518 H   0  0
   -1.5939   -3.1270   -2.6378 H   0  0
   -1.4745   -4.1143   -4.9289 H   0  0
   -0.6964   -2.5549   -4.8507 H   0  0
    0.7053   -5.2729   -4.8131 H   0  0
    0.7293   -4.1205   -6.1239 H   0  0
    2.8331   -4.0198   -4.7630 H   0  0
    1.9831   -2.4975   -4.7563 H   0  0
    2.7329   -2.9847   -2.5042 H   0  0
    2.0180   -4.5779   -2.5289 H   0  0
    0.0659   -3.2555    1.7649 H   0  0
   -0.3429   -6.0846    1.8606 H   0  0
   -1.4263   -4.5204    3.4821 H   0  0
   -0.5785   -5.8379    4.2376 H   0  0
    0.4404   -2.9652    3.9785 H   0  0
   -0.0776   -3.7462    5.4487 H   0  0
    2.4341   -3.6787    5.2310 H   0  0
    1.8194   -5.3039    5.3791 H   0  0
    2.7188   -3.9365    2.8003 H   0  0
    3.5131   -5.2677    3.5983 H   0  0
    1.6076   -6.7687    3.1203 H   0  0
    2.1763   -6.0607    1.6383 H   0  0
    2.1895    0.8888    1.1150 H   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 37  1  0
  4 38  1  0
  5  6  1  0
  5 39  1  0
  5 40  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  7 41  1  0
  8  9  2  0
  8 42  1  0
  9 10  1  0
  9 12  1  0
 10 11  2  0
 10 43  1  0
 11 44  1  0
 12 13  2  0
 12 20  1  0
 13 14  1  0
 13 73  1  0
 14 15  2  0
 14 19  1  0
 15 16  1  0
 15 45  1  0
 16 17  2  0
 16 46  1  0
 17 18  1  0
 17 47  1  0
 18 19  2  0
 18 48  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 28  1  0
 21 49  1  0
 22 23  1  0
 22 27  1  0
 22 50  1  0
 23 24  1  0
 23 51  1  0
 23 52  1  0
 24 25  1  0
 24 53  1  0
 24 54  1  0
 25 26  1  0
 25 55  1  0
 25 56  1  0
 26 27  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 61  1  0
 31 32  1  0
 31 36  1  0
 31 62  1  0
 32 33  1  0
 32 63  1  0
 32 64  1  0
 33 34  1  0
 33 65  1  0
 33 66  1  0
 34 35  1  0
 34 67  1  0
 34 68  1  0
 35 36  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
M  CHG  2   1  -1  13   1
M  END
> <Name>
ligand_214

> <OBJECTID>
9223372170002104331

> <activity>
1

> <MY_Bayesian>
28.938126666849

> <MY_Bayesian#Enrichment>
2.06787280141289

> <MY_Bayesian#EstPGood>
0.999999757357218

> <MY_Bayesian#Prediction>
true

> <%TP>
0.34

> <%FP>
0

$$$$
ligand_191
  SciTegic09172218193D

 68 72  0  0  1  0            999 V2000
   25.0502  -18.8690   -3.7865 C   0  0
   24.6456  -20.1283   -3.3318 C   0  0
   24.9738  -20.5772   -2.0461 C   0  0
   25.7949  -18.0075   -2.9820 C   0  0
   26.1330  -18.4349   -1.6915 C   0  0
   25.7225  -19.7114   -1.2371 C   0  0
   26.2220  -19.7994    0.0542 N   0  0
   26.8723  -18.5916    0.2921 C   0  0
   26.8427  -17.7741   -0.7310 N   0  0
   26.0535  -20.9568    0.9606 C   0  0  1  0  0  0
   27.4158  -21.5423    1.4089 C   0  0
   27.7738  -21.4060    2.7003 N   0  0
   28.1366  -22.0889    0.5731 O   0  0
   23.8343  -21.0262   -4.2533 C   0  0
   22.4812  -20.6313   -4.3427 O   0  0
   24.9894  -20.6887    2.0877 C   0  0
   29.0112  -21.8935    3.3124 C   0  0
   27.5634  -18.2154    1.5538 C   0  0
   28.9556  -18.3061    1.6269 C   0  0
   29.6137  -17.9468    2.7998 C   0  0
   28.8779  -17.4933    3.8934 C   0  0
   27.4895  -17.3918    3.8214 C   0  0
   26.8313  -17.7480    2.6475 C   0  0
   29.2466  -21.2764    4.7107 C   0  0
   30.5678  -21.7425    5.3535 C   0  0
   30.6642  -23.2780    5.4102 C   0  0
   30.4446  -23.9104    4.0236 C   0  0
   29.1258  -23.4392    3.3781 C   0  0
   23.7248  -19.9322    1.5861 C   0  0
   22.6916  -19.6851    2.7030 C   0  0
   22.2914  -20.9888    3.4147 C   0  0
   23.5255  -21.7494    3.9298 C   0  0
   24.5533  -21.9980    2.8086 C   0  0
   29.6929  -17.0624    5.3520 Cl  0  0
   24.7794  -18.5496   -4.7827 H   0  0
   24.6555  -21.5494   -1.6999 H   0  0
   26.0988  -17.0370   -3.3455 H   0  0
   25.6301  -21.7532    0.3474 H   0  0
   27.1316  -20.9370    3.3216 H   0  0
   24.2716  -21.0103   -5.2526 H   0  0
   23.8759  -22.0622   -3.9134 H   0  0
   22.0195  -21.2456   -4.9182 H   0  0
   25.4484  -20.0518    2.8435 H   0  0
   29.8141  -21.5262    2.6677 H   0  0
   29.5247  -18.6602    0.7793 H   0  0
   30.6893  -18.0238    2.8605 H   0  0
   26.9244  -17.0363    4.6706 H   0  0
   25.7559  -17.6606    2.5885 H   0  0
   29.2443  -20.1890    4.6459 H   0  0
   28.4152  -21.5372    5.3678 H   0  0
   31.4083  -21.3464    4.7813 H   0  0
   30.6609  -21.3259    6.3573 H   0  0
   31.6347  -23.5772    5.8081 H   0  0
   29.9176  -23.6630    6.1067 H   0  0
   31.2793  -23.6498    3.3708 H   0  0
   30.4516  -24.9981    4.1051 H   0  0
   28.2830  -23.8403    3.9433 H   0  0
   29.0464  -23.8691    2.3790 H   0  0
   23.9965  -18.9670    1.1578 H   0  0
   23.2567  -20.4995    0.7798 H   0  0
   23.1077  -18.9874    3.4316 H   0  0
   21.8060  -19.2003    2.2901 H   0  0
   21.6138  -20.7713    4.2413 H   0  0
   21.7354  -21.6241    2.7234 H   0  0
   23.9957  -21.1790    4.7325 H   0  0
   23.2188  -22.6987    4.3710 H   0  0
   24.1242  -22.6875    2.0796 H   0  0
   25.4108  -22.5168    3.2364 H   0  0
  1  2  2  0
  1  4  1  0
  1 35  1  0
  2  3  1  0
  2 14  1  0
  3  6  2  0
  3 36  1  0
  4  5  2  0
  4 37  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 18  1  0
 10 11  1  0
 10 16  1  0
 10 38  1  0
 11 12  1  0
 11 13  2  0
 12 17  1  0
 12 39  1  0
 14 15  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 29  1  0
 16 33  1  0
 16 43  1  0
 17 24  1  0
 17 28  1  0
 17 44  1  0
 18 19  2  0
 18 23  1  0
 19 20  1  0
 19 45  1  0
 20 21  2  0
 20 46  1  0
 21 22  1  0
 21 34  1  0
 22 23  2  0
 22 47  1  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 24 50  1  0
 25 26  1  0
 25 51  1  0
 25 52  1  0
 26 27  1  0
 26 53  1  0
 26 54  1  0
 27 28  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 30  1  0
 29 59  1  0
 29 60  1  0
 30 31  1  0
 30 61  1  0
 30 62  1  0
 31 32  1  0
 31 63  1  0
 31 64  1  0
 32 33  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
M  END
> <Name>
ligand_191

> <OBJECTID>
9223372328915894283

> <activity>
1

> <MY_Bayesian>
28.8750040376836

> <MY_Bayesian#Enrichment>
2.0678727831023

> <MY_Bayesian#EstPGood>
0.999999748502423

> <MY_Bayesian#Prediction>
true

> <%TP>
0.36

> <%FP>
0

$$$$
ligand_247
  SciTegic09172218193D

 54 58  0  0  1  0            999 V2000
   -4.5053    6.2581    0.4882 O   0  5
   -3.2599    6.3482    0.5898 C   0  0
   -2.6427    7.4330    0.6974 O   0  0
   -2.4581    5.0780    0.5818 C   0  0
   -3.0923    3.8319    0.4667 C   0  0
   -2.3501    2.6543    0.4592 C   0  0
   -0.9595    2.6996    0.5576 C   0  0
   -0.2980    1.4600    0.5506 N   0  0
    0.9904    1.1832    0.2497 C   0  0
    1.8491    2.0142   -0.0482 O   0  0
    1.3284   -0.2232    0.3249 C   0  0
    2.5634   -0.7810    0.6559 C   0  0
    3.8940   -0.1686    1.0769 C   0  0
    4.9806   -1.1831    1.0222 N   0  0
    4.6449   -2.5180    1.5800 C   0  0
    3.4720   -3.1917    0.8286 C   0  0
    2.3742   -2.1708    0.5608 C   0  0
    1.1626   -2.4794    0.1721 N   0  0
    0.5260   -1.3106   -0.0057 N   0  0
   -0.7948   -1.3468   -0.5103 C   0  0
   -1.7730   -2.1032    0.1360 C   0  0
   -3.0724   -2.1264   -0.3549 C   0  0
   -3.4001   -1.4004   -1.4929 C   0  0
   -2.4276   -0.6536   -2.1453 C   0  0
   -1.1265   -0.6286   -1.6594 C   0  0
    6.6300   -0.5861    1.2640 S   0  0
    6.6369    0.3657    2.3811 O   0  0
    7.5659   -1.7151    1.2094 O   0  0
    6.8719    0.3610   -0.2554 C   0  0
    7.2282    1.7022   -0.3277 C   0  0
    7.3406    2.1565   -1.6463 C   0  0
    7.0752    1.1616   -2.5783 C   0  0
    6.6834   -0.3524   -1.8270 S   0  0
   -0.3141    3.9369    0.6851 C   0  0
   -1.0598    5.1128    0.6933 C   0  0
   -4.1679    3.7638    0.3824 H   0  0
   -2.8655    1.7083    0.3686 H   0  0
   -0.8953    0.6685    0.7379 H   0  0
    4.1791    0.6849    0.4614 H   0  0
    3.8274    0.1937    2.1033 H   0  0
    5.5256   -3.1586    1.5309 H   0  0
    4.4149   -2.3794    2.6374 H   0  0
    3.8341   -3.5884   -0.1205 H   0  0
    3.1089   -4.0481    1.3975 H   0  0
   -1.5303   -2.6693    1.0242 H   0  0
   -3.8292   -2.7091    0.1497 H   0  0
   -4.4114   -1.4186   -1.8723 H   0  0
   -2.6829   -0.0915   -3.0316 H   0  0
   -0.3791   -0.0443   -2.1774 H   0  0
    7.3964    2.3258    0.5383 H   0  0
    7.6052    3.1698   -1.9104 H   0  0
    7.0924    1.2460   -3.6548 H   0  0
    0.7568    4.0118    0.7924 H   0  0
   -0.5360    6.0533    0.7919 H   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4 35  1  0
  5  6  1  0
  5 36  1  0
  6  7  2  0
  6 37  1  0
  7  8  1  0
  7 34  1  0
  8  9  1  0
  8 38  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 19  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 39  1  0
 13 40  1  0
 14 15  1  0
 14 26  1  0
 15 16  1  0
 15 41  1  0
 15 42  1  0
 16 17  1  0
 16 43  1  0
 16 44  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 25  1  0
 21 22  1  0
 21 45  1  0
 22 23  2  0
 22 46  1  0
 23 24  1  0
 23 47  1  0
 24 25  2  0
 24 48  1  0
 25 49  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  2  0
 29 33  1  0
 30 31  1  0
 30 50  1  0
 31 32  2  0
 31 51  1  0
 32 33  1  0
 32 52  1  0
 34 35  2  0
 34 53  1  0
 35 54  1  0
M  CHG  1   1  -1
M  END
> <Name>
ligand_247

> <OBJECTID>
9223372092692693003

> <activity>
1

> <MY_Bayesian>
28.6231510108803

> <MY_Bayesian#Enrichment>
2.06787270329593

> <MY_Bayesian#EstPGood>
0.999999709908975

> <MY_Bayesian#Prediction>
true

> <%TP>
0.38

> <%FP>
0

$$$$
ligand_73
  SciTegic09172218193D

 59 63  0  0  1  0            999 V2000
   -2.9720  -10.6082    0.6761 C   0  0
   -3.1426  -11.9492    1.0156 C   0  0
   -2.0650  -12.8345    1.0797 C   0  0
   -1.7144  -10.0811    0.3802 C   0  0
   -0.6323  -10.9642    0.4433 C   0  0
   -0.7909  -12.3198    0.7893 C   0  0
    0.4846  -12.9136    0.7603 N   0  0
    1.4020  -11.9364    0.4027 C   0  0
    0.7154  -10.7667    0.2061 N   0  3
    0.8175  -14.3361    1.0125 C   0  0  1  0  0  0
    0.1691  -14.9174    2.2962 C   0  0
    0.4228  -14.2339    3.4351 N   0  0
   -0.5120  -15.9411    2.2424 O   0  0
   -0.0516  -14.4794    4.7362 C   0  0
    0.6798  -13.9220    5.7826 C   0  0
    0.2754  -14.1008    7.0997 C   0  0
   -0.8706  -14.8312    7.3826 C   0  0
   -1.6159  -15.3782    6.3470 C   0  0
   -1.2143  -15.2019    5.0286 C   0  0
    2.8740  -12.0739    0.2265 C   0  0
    3.6879  -12.4443    1.3010 C   0  0
    5.0635  -12.5648    1.1225 C   0  0
    5.6235  -12.3091   -0.1279 C   0  0
    4.8179  -11.9312   -1.2006 C   0  0
    3.4422  -11.8104   -1.0228 C   0  0
    0.7089  -15.1737   -0.3102 C   0  0
    1.4172  -16.5539   -0.2181 C   0  0
    1.3941  -17.3203   -1.5550 C   0  0
   -0.0375  -17.4686   -2.1013 C   0  0
   -0.7375  -16.1033   -2.2277 C   0  0
   -0.7216  -15.3176   -0.9008 C   0  0
    7.3285  -12.4590   -0.3489 Cl  0  0
   -3.8369   -9.9615    0.6392 H   0  0
   -4.1362  -12.3131    1.2338 H   0  0
   -2.2267  -13.8698    1.3403 H   0  0
   -1.5938   -9.0408    0.1150 H   0  0
    1.8765  -14.3563    1.2638 H   0  0
    1.0551  -13.4515    3.3618 H   0  0
    1.5742  -13.3489    5.5833 H   0  0
    0.8528  -13.6701    7.9046 H   0  0
   -1.1852  -14.9690    8.4068 H   0  0
   -2.5132  -15.9381    6.5661 H   0  0
   -1.8308  -15.6235    4.2501 H   0  0
    3.2597  -12.6364    2.2743 H   0  0
    5.6928  -12.8533    1.9519 H   0  0
    5.2571  -11.7326   -2.1675 H   0  0
    2.8214  -11.5200   -1.8585 H   0  0
    1.2783  -14.6160   -1.0578 H   0  0
    2.4519  -16.4228    0.1018 H   0  0
    0.9445  -17.1751    0.5427 H   0  0
    2.0096  -16.7942   -2.2863 H   0  0
    1.8477  -18.3041   -1.4279 H   0  0
   -0.0172  -17.9688   -3.0704 H   0  0
   -0.6154  -18.1134   -1.4372 H   0  0
   -0.2420  -15.5146   -3.0014 H   0  0
   -1.7654  -16.2420   -2.5651 H   0  0
   -1.3767  -15.8183   -0.1878 H   0  0
   -1.1592  -14.3370   -1.0821 H   0  0
    1.1748   -9.9088   -0.0646 H   0  0
  1  2  2  0
  1  4  1  0
  1 33  1  0
  2  3  1  0
  2 34  1  0
  3  6  2  0
  3 35  1  0
  4  5  2  0
  4 36  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
  8 20  1  0
  9 59  1  0
 10 11  1  0
 10 26  1  0
 10 37  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 38  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 39  1  0
 16 17  1  0
 16 40  1  0
 17 18  2  0
 17 41  1  0
 18 19  1  0
 18 42  1  0
 19 43  1  0
 20 21  2  0
 20 25  1  0
 21 22  1  0
 21 44  1  0
 22 23  2  0
 22 45  1  0
 23 24  1  0
 23 32  1  0
 24 25  2  0
 24 46  1  0
 25 47  1  0
 26 27  1  0
 26 31  1  0
 26 48  1  0
 27 28  1  0
 27 49  1  0
 27 50  1  0
 28 29  1  0
 28 51  1  0
 28 52  1  0
 29 30  1  0
 29 53  1  0
 29 54  1  0
 30 31  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
M  CHG  1   9   1
M  END
> <Name>
ligand_73

> <OBJECTID>
9223372453469945867

> <activity>
1

> <MY_Bayesian>
27.4226547194576

> <MY_Bayesian#Enrichment>
2.0678721249705

> <MY_Bayesian#EstPGood>
0.999999430237376

> <MY_Bayesian#Prediction>
true

> <%TP>
0.4

> <%FP>
0

$$$$
ligand_146
  SciTegic09172218193D

 72 74  0  0  1  0            999 V2000
   43.8491  -16.9183    1.7477 C   0  0
   45.3738  -16.6780    1.8976 C   0  0
   43.3929  -17.7167    3.0032 C   0  0
   34.8940   -9.5608    0.7214 C   0  0
   34.4040  -10.8724    0.6503 C   0  0
   35.2517  -11.9741    0.7723 C   0  0
   36.6264  -11.7830    0.9564 C   0  0
   37.1221  -10.4720    1.0191 C   0  0
   36.2775   -9.3546    0.9008 C   0  0
   34.6588  -13.3779    0.6878 C   0  0
   34.7357  -13.9668   -0.7279 C   0  0
   33.9375   -8.4148    0.5461 C   0  0
   34.2608   -7.2902    0.1638 O   0  0
   32.4957   -8.6249    1.0132 C   0  0
   36.7500   -8.0539    0.9739 O   0  0
   37.4213  -12.9115    1.0612 O   0  0
   38.8297  -12.7774    1.2276 C   0  0
   39.4500  -14.1802    1.2977 C   0  0
   40.9780  -14.1536    1.4809 C   0  0
   41.5978  -15.5607    1.5478 C   0  0
   43.1326  -15.5309    1.7334 C   0  0
   43.5845  -17.6859    0.4274 C   0  0
   43.0340  -18.8812    0.3626 N   0  0
   42.9752  -19.1922   -0.9747 N   0  0
   43.5098  -18.1405   -1.6689 N   0  0
   43.8939  -17.1901   -0.7537 N   0  5
   38.1489   -7.7931    1.0602 C   0  0
   38.3870   -6.2696    1.0461 C   0  0
   39.8820   -5.9274    1.2588 C   0  0
   40.1464   -4.4086    1.2278 C   0  0
   39.6035   -3.7582   -0.0587 C   0  0
   38.1136   -4.0839   -0.2753 C   0  0
   37.8466   -5.6022   -0.2442 C   0  0
   45.9268  -17.6186    1.9053 H   0  0
   45.7728  -16.0767    1.0794 H   0  0
   45.6112  -16.1540    2.8246 H   0  0
   43.9400  -18.6557    3.1001 H   0  0
   43.5585  -17.1524    3.9220 H   0  0
   42.3333  -17.9705    2.9665 H   0  0
   33.3513  -11.0575    0.4890 H   0  0
   38.1785  -10.3211    1.1640 H   0  0
   35.1710  -14.0350    1.3922 H   0  0
   33.6204  -13.3589    1.0224 H   0  0
   34.3023  -14.9667   -0.7572 H   0  0
   34.1925  -13.3491   -1.4440 H   0  0
   35.7688  -14.0447   -1.0687 H   0  0
   31.9783   -7.6702    1.1106 H   0  0
   31.9497   -9.2432    0.3010 H   0  0
   32.4793   -9.1179    1.9853 H   0  0
   39.2576  -12.2249    0.3889 H   0  0
   39.0497  -12.2282    2.1451 H   0  0
   38.9939  -14.7330    2.1204 H   0  0
   39.2018  -14.7274    0.3868 H   0  0
   41.4313  -13.5984    0.6580 H   0  0
   41.2245  -13.6061    2.3920 H   0  0
   41.1360  -16.1120    2.3670 H   0  0
   41.3467  -16.1029    0.6351 H   0  0
   43.5602  -14.9182    0.9374 H   0  0
   43.3610  -14.9966    2.6573 H   0  0
   38.6755   -8.2597    0.2252 H   0  0
   38.5418   -8.2182    1.9857 H   0  0
   37.8350   -5.8507    1.8898 H   0  0
   40.2290   -6.3358    2.2091 H   0  0
   40.4818   -6.4095    0.4847 H   0  0
   39.6769   -3.9419    2.0952 H   0  0
   41.2157   -4.2146    1.3203 H   0  0
   39.7476   -2.6778   -0.0203 H   0  0
   40.1800   -4.1121   -0.9149 H   0  0
   37.5202   -3.5971    0.5002 H   0  0
   37.7750   -3.6657   -1.2240 H   0  0
   38.3097   -6.0652   -1.1172 H   0  0
   36.7745   -5.7802   -0.3412 H   0  0
  1  2  1  0
  1  3  1  0
  1 21  1  0
  1 22  1  0
  2 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4  5  2  0
  4  9  1  0
  4 12  1  0
  5  6  1  0
  5 40  1  0
  6  7  2  0
  6 10  1  0
  7  8  1  0
  7 16  1  0
  8  9  2  0
  8 41  1  0
  9 15  1  0
 10 11  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 12 13  2  0
 12 14  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 27  1  0
 16 17  1  0
 17 18  1  0
 17 50  1  0
 17 51  1  0
 18 19  1  0
 18 52  1  0
 18 53  1  0
 19 20  1  0
 19 54  1  0
 19 55  1  0
 20 21  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 23  2  0
 22 26  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 27 28  1  0
 27 60  1  0
 27 61  1  0
 28 29  1  0
 28 33  1  0
 28 62  1  0
 29 30  1  0
 29 63  1  0
 29 64  1  0
 30 31  1  0
 30 65  1  0
 30 66  1  0
 31 32  1  0
 31 67  1  0
 31 68  1  0
 32 33  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
M  CHG  1  26  -1
M  END
> <Name>
ligand_146

> <OBJECTID>
9223372389045436427

> <activity>
1

> <MY_Bayesian>
25.6630453797537

> <MY_Bayesian#Enrichment>
2.06787018559063

> <MY_Bayesian#EstPGood>
0.999998492375337

> <MY_Bayesian#Prediction>
true

> <%TP>
0.42

> <%FP>
0

$$$$
ligand_179
  SciTegic09172218193D

 60 64  0  0  1  0            999 V2000
    1.9191    2.4606    0.5157 C   0  0
    0.9428    2.1784    1.5220 C   0  0
    1.5405    1.3440    2.4486 N   0  0
    2.8347    1.1048    2.0567 C   0  0
    3.1329    1.7625    0.8743 C   0  0
    4.4147    1.7368    0.1622 C   0  0
    4.4968    2.3970   -0.8972 O   0  5
    5.3327    1.0539    0.6700 O   0  0
    0.9120    0.8044    3.6440 C   0  0
    0.2551    3.8200   -0.5907 C   0  0
   -0.6871    3.5428    0.4023 C   0  0
   -0.3542    2.7062    1.4742 C   0  0
    1.5447    3.2971   -0.5501 C   0  0
   -2.0553    4.1260    0.3065 C   0  0
   -3.8987    5.4439    1.1740 C   0  0
   -4.6599    5.1543    0.0330 C   0  0
   -4.1084    4.3561   -0.9647 C   0  0
   -2.8210    3.8494   -0.8310 C   0  0
   -2.6023    4.9431    1.3156 C   0  0
   -1.8138    5.3207    2.5644 C   0  0
   -5.9449    5.6110   -0.1866 O   0  0
   -6.5473    6.4945    0.7537 C   0  0
   -7.9047    6.9114    0.2259 C   0  0
   -9.5429    7.8039   -1.0122 O   0  0
  -10.1537    7.1113    0.0261 N   0  0
   -9.1758    6.5993    0.7394 C   0  0
   -8.1971    7.6942   -0.8863 C   0  0
   -7.3907    8.3970   -1.9663 C   0  0  2  0  0  0
   -7.3311    7.3453   -3.4045 Cl  0  0
   -5.9606    8.7825   -1.5560 C   0  0
   -9.4495    5.8045    1.9309 C   0  0
  -10.0950    4.6087    1.9011 C   0  0
  -10.2838    3.9333    3.1784 C   0  0
   -9.8199    4.4981    4.3182 C   0  0
   -9.1269    5.7829    4.3357 C   0  0
   -8.9918    6.3598    3.1073 N   0  0
  -10.6654    3.8501    0.4069 Cl  0  0
   -8.6972    6.3131    5.3569 O   0  0
    3.4625    0.4681    2.6639 H   0  0
    0.5878    1.6262    4.2832 H   0  0
    0.0470    0.2054    3.3574 H   0  0
    1.6146    0.1778    4.1951 H   0  0
   -0.0144    4.4637   -1.4158 H   0  0
   -1.0805    2.4736    2.2393 H   0  0
    2.2450    3.5391   -1.3358 H   0  0
   -4.3027    6.0628    1.9606 H   0  0
   -4.6839    4.1266   -1.8496 H   0  0
   -2.4184    3.2269   -1.6171 H   0  0
   -0.7692    5.5233    2.3258 H   0  0
   -2.2152    6.2175    3.0380 H   0  0
   -1.8510    4.5124    3.2947 H   0  0
   -6.6347    5.9861    1.7146 H   0  0
   -5.9216    7.3712    0.9259 H   0  0
   -7.9083    9.3069   -2.2733 H   0  0
   -5.4740    9.3576   -2.3444 H   0  0
   -5.9572    9.3968   -0.6550 H   0  0
   -5.3397    7.9060   -1.3718 H   0  0
  -10.7935    2.9814    3.2150 H   0  0
   -9.9635    3.9900    5.2605 H   0  0
   -8.5214    7.2527    3.1004 H   0  0
  1  2  1  0
  1  5  1  0
  1 13  2  0
  2  3  1  0
  2 12  2  0
  3  4  1  0
  3  9  1  0
  4  5  2  0
  4 39  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 10 11  2  0
 10 13  1  0
 10 43  1  0
 11 12  1  0
 11 14  1  0
 12 44  1  0
 13 45  1  0
 14 18  2  0
 14 19  1  0
 15 16  1  0
 15 19  2  0
 15 46  1  0
 16 17  2  0
 16 21  1  0
 17 18  1  0
 17 47  1  0
 18 48  1  0
 19 20  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 22  1  0
 22 23  1  0
 22 52  1  0
 22 53  1  0
 23 26  1  0
 23 27  2  0
 24 25  1  0
 24 27  1  0
 25 26  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 54  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
 31 32  2  0
 31 36  1  0
 32 33  1  0
 32 37  1  0
 33 34  2  0
 33 58  1  0
 34 35  1  0
 34 59  1  0
 35 36  1  0
 35 38  2  0
 36 60  1  0
M  CHG  1   7  -1
M  END
> <Name>
ligand_179

> <OBJECTID>
9223372423405174795

> <activity>
1

> <MY_Bayesian>
24.0723702287103

> <MY_Bayesian#Enrichment>
2.0678659141954

> <MY_Bayesian#EstPGood>
0.999996426777206

> <MY_Bayesian#Prediction>
true

> <%TP>
0.44

> <%FP>
0

$$$$
ligand_138
  SciTegic09172218193D

 69 72  0  0  1  0            999 V2000
   20.4473   -4.3326    0.6306 C   0  0
   13.8121   -7.2182    1.5738 C   0  0
   19.4983   -3.9667   -2.9453 C   0  0
   14.6900   -4.4621   -0.5284 C   0  0
   13.0183   -7.5357    0.2877 C   0  0
   12.7416   -5.8090   -2.2688 O   0  0
   18.5686   -5.1171   -3.3725 C   0  0
   11.0705   -6.3603    1.2947 C   0  0
   18.1694   -3.2336    0.0825 C   0  0
   11.6019   -2.5934    0.7823 C   0  0
   10.8425   -4.5341   -1.1813 O   0  0
   17.0350   -4.0869   -0.2448 N   0  0
   13.3450   -4.1485   -0.3084 C   0  0
   21.2298   -4.7629   -1.4212 N   0  0
   20.0483   -4.1874   -1.5358 C   0  0
   12.9275   -7.0801    2.6866 O   0  0
   11.9480   -6.0538    2.5244 C   0  0
   12.1181   -5.2492   -1.0631 S   0  0
   13.0315   -3.0252    0.4854 C   0  0
   15.3914   -2.5828    0.8067 C   0  0
   21.4654   -4.8571   -0.1116 N   0  0
   22.7193   -5.4258    0.3622 C   0  0
   18.8269   -2.5935   -3.1343 C   0  0
   14.0604   -2.2538    1.0326 C   0  0
   15.7133   -3.6929    0.0217 C   0  0
   11.8885   -6.5948    0.0803 N   0  0
   19.4879   -3.8891   -0.2655 C   0  0
   23.8586   -4.4168    0.3852 C   0  0
   24.6829   -4.2592   -0.7297 C   0  0
   25.7242   -3.3356   -0.7206 C   0  0
   25.9463   -2.5595    0.4128 C   0  0
   25.1336   -2.6989    1.5386 C   0  0
   24.0859   -3.6344    1.5187 C   0  0
   25.4297   -1.8837    2.6142 O   0  0
   24.6368   -1.9714    3.7932 C   0  0
   20.4928   -4.3213    1.7095 H   0  0
   14.5209   -8.0183    1.7872 H   0  0
   14.3875   -6.2985    1.4689 H   0  0
   20.3372   -3.9758   -3.6449 H   0  0
   14.9447   -5.3235   -1.1292 H   0  0
   13.6609   -7.5280   -0.5927 H   0  0
   12.5956   -8.5391    0.3476 H   0  0
   18.2373   -4.9933   -4.4041 H   0  0
   19.0774   -6.0798   -3.3086 H   0  0
   17.6777   -5.1726   -2.7476 H   0  0
   10.4849   -7.2635    1.4694 H   0  0
   10.3495   -5.5679    1.0992 H   0  0
   18.0642   -2.2761   -0.4273 H   0  0
   18.1380   -3.0050    1.1486 H   0  0
   11.0107   -3.4207    1.1697 H   0  0
   11.5610   -1.7999    1.5296 H   0  0
   11.1251   -2.2111   -0.1205 H   0  0
   17.1717   -4.7556   -0.9888 H   0  0
   12.4531   -5.0928    2.4204 H   0  0
   11.3358   -6.0035    3.4250 H   0  0
   16.1586   -1.9647    1.2476 H   0  0
   22.5583   -5.8356    1.3606 H   0  0
   22.9799   -6.2768   -0.2703 H   0  0
   18.6343   -2.3983   -4.1898 H   0  0
   17.8670   -2.5327   -2.6229 H   0  0
   19.4602   -1.7855   -2.7657 H   0  0
   13.8337   -1.3898    1.6406 H   0  0
   24.5135   -4.8549   -1.6152 H   0  0
   26.3556   -3.2209   -1.5893 H   0  0
   26.7544   -1.8426    0.4184 H   0  0
   23.4404   -3.7615    2.3743 H   0  0
   25.0100   -1.2609    4.5306 H   0  0
   23.5936   -1.7214    3.5939 H   0  0
   24.6900   -2.9661    4.2386 H   0  0
  1 21  1  0
  1 27  2  0
  1 36  1  0
  2  5  1  0
  2 16  1  0
  2 37  1  0
  2 38  1  0
  3 15  1  0
  3  7  1  0
  3 23  1  0
  3 39  1  0
  4 13  2  0
  4 25  1  0
  4 40  1  0
  5 26  1  0
  5 41  1  0
  5 42  1  0
  6 18  2  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 17  1  0
  8 26  1  0
  8 46  1  0
  8 47  1  0
  9 12  1  0
  9 27  1  0
  9 48  1  0
  9 49  1  0
 10 19  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 18  2  0
 12 25  1  0
 12 53  1  0
 13 19  1  0
 13 18  1  0
 14 15  2  0
 14 21  1  0
 15 27  1  0
 16 17  1  0
 17 54  1  0
 17 55  1  0
 18 26  1  0
 19 24  2  0
 20 24  1  0
 20 25  2  0
 20 56  1  0
 21 22  1  0
 22 28  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 29 63  1  0
 30 31  1  0
 30 64  1  0
 31 32  2  0
 31 65  1  0
 32 33  1  0
 32 34  1  0
 33 66  1  0
 34 35  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
M  END
> <Name>
ligand_138

> <OBJECTID>
9223372075512823819

> <activity>
1

> <MY_Bayesian>
23.6061346456173

> <MY_Bayesian#Enrichment>
2.06786381628432

> <MY_Bayesian#EstPGood>
0.999995412251278

> <MY_Bayesian#Prediction>
true

> <%TP>
0.46

> <%FP>
0

$$$$
ligand_206
  SciTegic09172218193D

 68 69  0  0  1  0            999 V2000
   30.7674   -9.8737    3.3460 C   0  0
   31.7107   -8.9532    4.1632 C   0  0
   30.7308  -11.2462    4.0789 C   0  0
   19.5070   -8.9454    0.5739 C   0  0
   20.0062  -10.1201   -0.0028 C   0  0
   21.3442  -10.4930    0.1510 C   0  0
   22.2206   -9.6798    0.8840 C   0  0
   21.7295   -8.4866    1.4369 C   0  0
   20.3950   -8.1120    1.2787 C   0  0
   21.8270  -11.7946   -0.4824 C   0  0
   21.7940  -12.9756    0.4978 C   0  0
   18.0698   -8.5999    0.3345 C   0  0
   17.2493   -8.0994    1.5317 C   0  0
   20.0076   -6.9090    1.8144 O   0  0
   23.5314  -10.1041    1.0160 O   0  0
   24.4563   -9.3270    1.7709 C   0  0
   25.8148  -10.0428    1.7672 C   0  0
   26.8941   -9.2883    2.5640 C   0  0
   28.2558  -10.0054    2.5554 C   0  0
   29.3374   -9.2467    3.3587 C   0  0
   31.3028   -9.9889    1.8961 C   0  0
   31.6851  -11.1179    1.3346 N   0  0
   32.0781  -10.7858    0.0603 N   0  0
   31.9103   -9.4352   -0.0867 N   0  0
   31.4155   -8.9460    1.0983 N   0  5
   17.4724   -8.8744   -0.7072 O   0  0
   16.6660   -6.6892    1.3134 C   0  0
   15.8525   -6.1993    2.5232 C   0  0
   15.2650   -4.7911    2.3210 C   0  0
   14.4521   -4.3010    3.5321 C   0  0
   13.8664   -2.8968    3.3301 C   0  0
   31.7570   -7.9460    3.7465 H   0  0
   31.3827   -8.8557    5.1991 H   0  0
   32.7302   -9.3415    4.1804 H   0  0
   30.1200  -11.9783    3.5504 H   0  0
   31.7294  -11.6758    4.1725 H   0  0
   30.3250  -11.1541    5.0872 H   0  0
   19.3492  -10.7654   -0.5708 H   0  0
   22.3830   -7.8303    1.9906 H   0  0
   21.2169  -12.0255   -1.3572 H   0  0
   22.8382  -11.6605   -0.8696 H   0  0
   22.1404  -13.8903    0.0162 H   0  0
   22.4365  -12.7927    1.3599 H   0  0
   20.7835  -13.1571    0.8656 H   0  0
   16.4362   -8.8065    1.6980 H   0  0
   17.8555   -8.1242    2.4371 H   0  0
   20.7247   -6.4471    2.2535 H   0  0
   24.1017   -9.2108    2.7968 H   0  0
   24.5597   -8.3329    1.3318 H   0  0
   26.1479  -10.1737    0.7364 H   0  0
   25.6925  -11.0458    2.1788 H   0  0
   26.5600   -9.1590    3.5947 H   0  0
   27.0124   -8.2846    2.1523 H   0  0
   28.5836  -10.1318    1.5226 H   0  0
   28.1295  -11.0095    2.9605 H   0  0
   28.9966   -9.1445    4.3906 H   0  0
   29.3935   -8.2261    2.9753 H   0  0
   17.4723   -5.9815    1.1125 H   0  0
   16.0298   -6.6855    0.4261 H   0  0
   15.0438   -6.9039    2.7243 H   0  0
   16.4882   -6.2022    3.4102 H   0  0
   16.0740   -4.0870    2.1197 H   0  0
   14.6296   -4.7880    1.4338 H   0  0
   13.6399   -5.0004    3.7357 H   0  0
   15.0841   -4.2995    4.4214 H   0  0
   13.2981   -2.5824    4.2059 H   0  0
   14.6529   -2.1597    3.1645 H   0  0
   13.1942   -2.8678    2.4719 H   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  0
  1 21  1  0
  2 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4  5  2  0
  4  9  1  0
  4 12  1  0
  5  6  1  0
  5 38  1  0
  6  7  2  0
  6 10  1  0
  7  8  1  0
  7 15  1  0
  8  9  2  0
  8 39  1  0
  9 14  1  0
 10 11  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 13  1  0
 12 26  2  0
 13 27  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 16  1  0
 16 17  1  0
 16 48  1  0
 16 49  1  0
 17 18  1  0
 17 50  1  0
 17 51  1  0
 18 19  1  0
 18 52  1  0
 18 53  1  0
 19 20  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 22  2  0
 21 25  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 27 28  1  0
 27 58  1  0
 27 59  1  0
 28 29  1  0
 28 60  1  0
 28 61  1  0
 29 30  1  0
 29 62  1  0
 29 63  1  0
 30 31  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
M  CHG  1  25  -1
M  END
> <Name>
ligand_206

> <OBJECTID>
9223372320325959691

> <activity>
1

> <MY_Bayesian>
22.8992362848281

> <MY_Bayesian#Enrichment>
2.06785948154268

> <MY_Bayesian#EstPGood>
0.999993316019545

> <MY_Bayesian#Prediction>
true

> <%TP>
0.48

> <%FP>
0

$$$$
ligand_79
  SciTegic09172218193D

 71 76  0  0  1  0            999 V2000
   -0.6719    2.8444   -0.8634 O   0  0
    0.0680    2.6334    0.0986 C   0  0
   -0.2654    2.9636    1.3613 N   0  0
   -1.5147    3.6025    1.7797 C   0  0
   -1.8362    3.3334    3.2678 C   0  0
   -3.1627    3.9797    3.7155 C   0  0
   -3.2003    5.4868    3.4017 C   0  0
   -2.9024    5.7640    1.9164 C   0  0
   -1.5766    5.1184    1.4659 C   0  0
    1.4585    1.9891   -0.0974 C   0  0  2  0  0  0
    1.9095    1.7495   -1.5796 C   0  0
    3.4515    1.6674   -1.7326 C   0  0
    3.8881    1.5444   -3.2071 C   0  0
    3.1936    0.3673   -3.9184 C   0  0
    1.6617    0.4321   -3.7671 C   0  0
    1.2427    0.5445   -2.2886 C   0  0
    1.7713    0.8538    0.8070 N   0  0
    2.9080    0.7782    1.6014 C   0  0
    3.9935    1.6361    1.8251 C   0  0
    4.9775    1.2069    2.7171 C   0  0
    4.8940   -0.0232    3.3634 C   0  0
    3.8162   -0.8772    3.1394 C   0  0
    2.8135   -0.4730    2.2489 C   0  0
    1.6831   -1.1358    1.8740 N   0  0
    1.0756   -0.3386    1.0292 C   0  0
   -0.1852   -0.7546    0.4176 C   0  0
   -1.4569   -0.2036    0.5336 C   0  0
   -2.4352   -0.8909   -0.1890 C   0  0
   -1.9531   -2.0198   -0.8435 C   0  0
   -0.2487   -2.2105   -0.5360 S   0  0
   -2.6845   -2.9942   -1.7087 C   0  0
   -2.3011   -4.3339   -1.7895 C   0  0
   -3.0012   -5.2227   -2.5959 C   0  0
   -4.0946   -4.7833   -3.3293 C   0  0
   -4.4878   -3.4543   -3.2541 C   0  0
   -3.7876   -2.5660   -2.4472 C   0  0
    0.4027    2.7781    2.0949 H   0  0
   -2.3073    3.1173    1.2035 H   0  0
   -1.8772    2.2585    3.4513 H   0  0
   -1.0239    3.7134    3.8898 H   0  0
   -3.9947    3.4842    3.2125 H   0  0
   -3.3142    3.8178    4.7835 H   0  0
   -4.1730    5.9003    3.6709 H   0  0
   -2.4670    6.0051    4.0216 H   0  0
   -3.7190    5.3764    1.3051 H   0  0
   -2.8730    6.8394    1.7366 H   0  0
   -0.7439    5.6242    1.9574 H   0  0
   -1.4398    5.2864    0.3967 H   0  0
    2.0912    2.8086    0.2461 H   0  0
    1.6124    2.6381   -2.1419 H   0  0
    3.9221    2.5476   -1.2926 H   0  0
    3.8327    0.8092   -1.1772 H   0  0
    3.6531    2.4720   -3.7315 H   0  0
    4.9710    1.4286   -3.2666 H   0  0
    3.4649    0.3559   -4.9747 H   0  0
    3.5580   -0.5726   -3.5004 H   0  0
    1.2753    1.2893   -4.3207 H   0  0
    1.2059   -0.4512   -4.2164 H   0  0
    1.5360   -0.3752   -1.7852 H   0  0
    0.1562    0.6095   -2.2205 H   0  0
    4.0821    2.5935    1.3340 H   0  0
    5.8271    1.8454    2.9109 H   0  0
    5.6766   -0.3196    4.0467 H   0  0
    3.7593   -1.8312    3.6426 H   0  0
   -1.6785    0.6718    1.1231 H   0  0
   -3.4692   -0.5808   -0.2206 H   0  0
   -1.4577   -4.6989   -1.2220 H   0  0
   -2.6951   -6.2571   -2.6506 H   0  0
   -4.6389   -5.4742   -3.9562 H   0  0
   -5.3387   -3.1102   -3.8235 H   0  0
   -4.1071   -1.5348   -2.4044 H   0  0
  1  2  2  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3 37  1  0
  4  5  1  0
  4  9  1  0
  4 38  1  0
  5  6  1  0
  5 39  1  0
  5 40  1  0
  6  7  1  0
  6 41  1  0
  6 42  1  0
  7  8  1  0
  7 43  1  0
  7 44  1  0
  8  9  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 11  1  0
 10 17  1  0
 10 49  1  0
 11 12  1  0
 11 16  1  0
 11 50  1  0
 12 13  1  0
 12 51  1  0
 12 52  1  0
 13 14  1  0
 13 53  1  0
 13 54  1  0
 14 15  1  0
 14 55  1  0
 14 56  1  0
 15 16  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 18  1  0
 17 25  1  0
 18 19  2  0
 18 23  1  0
 19 20  1  0
 19 61  1  0
 20 21  2  0
 20 62  1  0
 21 22  1  0
 21 63  1  0
 22 23  2  0
 22 64  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 30  1  0
 27 28  1  0
 27 65  1  0
 28 29  2  0
 28 66  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 36  1  0
 32 33  1  0
 32 67  1  0
 33 34  2  0
 33 68  1  0
 34 35  1  0
 34 69  1  0
 35 36  2  0
 35 70  1  0
 36 71  1  0
M  END
> <Name>
ligand_79

> <OBJECTID>
9223372410520272907

> <activity>
1

> <MY_Bayesian>
21.7273084250523

> <MY_Bayesian#Enrichment>
2.06784768736206

> <MY_Bayesian#EstPGood>
0.999987612487997

> <MY_Bayesian#Prediction>
true

> <%TP>
0.5

> <%FP>
0

$$$$
ligand_243
  SciTegic09172218193D

 57 61  0  0  1  0            999 V2000
   22.1984   -4.5052   -1.3248 C   0  0
   22.5538   -5.2408   -2.4650 C   0  0
   22.4289   -4.6472   -3.7220 C   0  0
   21.9768   -3.3802   -3.8972 N   0  0
   21.6371   -2.6732   -2.7903 C   0  0
   21.7311   -3.1935   -1.4986 C   0  0
   25.8505   -2.0342    2.4192 C   0  0
   26.0567   -2.8581    1.3128 C   0  0
   25.0349   -3.6449    0.7757 C   0  0
   24.6039   -1.9575    3.0407 C   0  0
   23.5577   -2.7339    2.5224 C   0  0
   23.7831   -3.5698    1.4016 C   0  0
   22.5635   -4.1870    1.1695 N   0  0
   21.6895   -3.6626    2.1232 C   0  0
   22.2634   -2.8202    2.9465 N   0  0
   22.3160   -5.1504    0.0693 C   0  0  1  0  0  0
   21.2567   -6.2431    0.3605 C   0  0
   20.1163   -6.2367   -0.3579 N   0  0
   21.4726   -7.0599    1.2570 O   0  0
   20.2405   -3.9795    2.2505 C   0  0
   18.9845   -7.1495   -0.1856 C   0  0
   19.8174   -4.8871    3.2252 C   0  0
   18.4686   -5.2165    3.3286 C   0  0
   17.5457   -4.6272    2.4664 C   0  0
   17.9597   -3.7016    1.5102 C   0  0
   19.3091   -3.3780    1.4005 C   0  0
   17.7017   -6.6229   -0.8696 C   0  0
   16.4884   -7.5462   -0.6426 C   0  0
   16.7851   -8.9942   -1.0746 C   0  0
   18.0569   -9.5389   -0.3983 C   0  0
   19.2691   -8.6110   -0.6176 C   0  0
   15.8774   -5.0532    2.5773 Cl  0  0
   22.9154   -6.2553   -2.3793 H   0  0
   22.6935   -5.1915   -4.6168 H   0  0
   21.2839   -1.6654   -2.9534 H   0  0
   21.4533   -2.5800   -0.6557 H   0  0
   26.6710   -1.4438    2.8003 H   0  0
   27.0363   -2.8887    0.8583 H   0  0
   25.2121   -4.2772   -0.0818 H   0  0
   24.4513   -1.3147    3.8951 H   0  0
   23.2402   -5.7298    0.0161 H   0  0
   20.0202   -5.5446   -1.0866 H   0  0
   18.7823   -7.1562    0.8889 H   0  0
   20.5352   -5.3517    3.8860 H   0  0
   18.1431   -5.9312    4.0702 H   0  0
   17.2395   -3.2440    0.8480 H   0  0
   19.6250   -2.6646    0.6549 H   0  0
   17.4647   -5.6230   -0.5063 H   0  0
   17.8785   -6.5166   -1.9412 H   0  0
   16.2145   -7.5306    0.4136 H   0  0
   15.6229   -7.1650   -1.1860 H   0  0
   15.9341   -9.6354   -0.8415 H   0  0
   16.9066   -9.0315   -2.1583 H   0  0
   17.8774   -9.6505    0.6723 H   0  0
   18.2798  -10.5383   -0.7741 H   0  0
   19.5529   -8.6283   -1.6711 H   0  0
   20.1251   -9.0084   -0.0710 H   0  0
  1  2  1  0
  1  6  2  0
  1 16  1  0
  2  3  2  0
  2 33  1  0
  3  4  1  0
  3 34  1  0
  4  5  2  0
  5  6  1  0
  5 35  1  0
  6 36  1  0
  7  8  2  0
  7 10  1  0
  7 37  1  0
  8  9  1  0
  8 38  1  0
  9 12  2  0
  9 39  1  0
 10 11  2  0
 10 40  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  2  0
 14 20  1  0
 16 17  1  0
 16 41  1  0
 17 18  1  0
 17 19  2  0
 18 21  1  0
 18 42  1  0
 20 22  2  0
 20 26  1  0
 21 27  1  0
 21 31  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 23 24  2  0
 23 45  1  0
 24 25  1  0
 24 32  1  0
 25 26  2  0
 25 46  1  0
 26 47  1  0
 27 28  1  0
 27 48  1  0
 27 49  1  0
 28 29  1  0
 28 50  1  0
 28 51  1  0
 29 30  1  0
 29 52  1  0
 29 53  1  0
 30 31  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
M  END
> <Name>
ligand_243

> <OBJECTID>
9223372380455501835

> <activity>
1

> <MY_Bayesian>
21.6458005239788

> <MY_Bayesian#Enrichment>
2.06784657282061

> <MY_Bayesian#EstPGood>
0.999987073508434

> <MY_Bayesian#Prediction>
true

> <%TP>
0.52

> <%FP>
0

$$$$
ligand_261
  SciTegic09172218193D

 53 57  0  0  1  0            999 V2000
    1.5855    2.0710   -0.5039 O   0  0
    0.7714    1.2509   -0.0755 C   0  0
   -0.4905    1.5261    0.3238 N   0  0
   -1.1737    2.7537    0.3089 C   0  0
   -2.5648    2.6900    0.3409 C   0  0
   -3.3235    3.8537    0.3386 C   0  0
   -2.6972    5.0923    0.3129 C   0  0
   -1.3109    5.1672    0.2940 C   0  0
   -0.5485    4.0055    0.2952 C   0  0
    1.1274   -0.1335    0.1109 N   0  0
    2.4074   -0.5866    0.4104 C   0  0
    3.6631    0.2730    0.5569 C   0  0
    4.7772   -0.5257    1.1365 N   0  0
    4.9118   -1.9134    0.6214 C   0  0
    3.6521   -2.7654    0.9053 C   0  0
    2.3989   -1.9719    0.5588 C   0  0
    1.0854   -2.3701    0.3385 C   0  0
    0.3033   -1.2614    0.0468 C   0  0
   -1.1503   -1.2847   -0.2994 C   0  0
   -2.0676   -1.8270    0.5974 C   0  0
   -3.4219   -1.8485    0.2880 C   0  0
   -3.8669   -1.3352   -0.9234 C   0  0
   -2.9564   -0.8052   -1.8281 C   0  0
   -1.6021   -0.7846   -1.5196 C   0  0
    6.2733    0.3534    1.4997 S   0  0
    5.9343    1.6597    2.0764 O   0  0
    7.2170   -0.5593    2.1555 O   0  0
    6.9023    0.6602   -0.1687 C   0  0
    6.6346    1.7863   -0.9383 C   0  0
    7.2436    1.7343   -2.1967 C   0  0
    7.9719    0.5677   -2.3894 C   0  0
    7.9071   -0.4805   -1.0084 S   0  0
   -1.0547    0.7327    0.5914 H   0  0
   -3.0699    1.7342    0.3606 H   0  0
   -4.4019    3.7946    0.3576 H   0  0
   -3.2875    5.9969    0.3124 H   0  0
   -0.8234    6.1309    0.2827 H   0  0
    0.5261    4.1022    0.2990 H   0  0
    3.9820    0.6204   -0.4261 H   0  0
    3.5102    1.1545    1.1803 H   0  0
    5.1150   -1.8475   -0.4485 H   0  0
    5.7831   -2.3807    1.0809 H   0  0
    3.7039   -3.7047    0.3542 H   0  0
    3.6296   -3.0370    1.9613 H   0  0
    0.7323   -3.3904    0.3722 H   0  0
   -1.7325   -2.2274    1.5436 H   0  0
   -4.1292   -2.2649    0.9901 H   0  0
   -4.9200   -1.3518   -1.1633 H   0  0
   -3.3009   -0.4096   -2.7723 H   0  0
   -0.9015   -0.3702   -2.2304 H   0  0
    6.0222    2.6102   -0.6016 H   0  0
    7.1554    2.5151   -2.9377 H   0  0
    8.5333    0.2786   -3.2656 H   0  0
  1  2  2  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3 33  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5 34  1  0
  6  7  2  0
  6 35  1  0
  7  8  1  0
  7 36  1  0
  8  9  2  0
  8 37  1  0
  9 38  1  0
 10 11  1  0
 10 18  1  0
 11 12  1  0
 11 16  2  0
 12 13  1  0
 12 39  1  0
 12 40  1  0
 13 14  1  0
 13 25  1  0
 14 15  1  0
 14 41  1  0
 14 42  1  0
 15 16  1  0
 15 43  1  0
 15 44  1  0
 16 17  1  0
 17 18  2  0
 17 45  1  0
 18 19  1  0
 19 20  2  0
 19 24  1  0
 20 21  1  0
 20 46  1  0
 21 22  2  0
 21 47  1  0
 22 23  1  0
 22 48  1  0
 23 24  2  0
 23 49  1  0
 24 50  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 51  1  0
 30 31  2  0
 30 52  1  0
 31 32  1  0
 31 53  1  0
M  END
> <Name>
ligand_261

> <OBJECTID>
9223372157117202443

> <activity>
1

> <MY_Bayesian>
20.530342421149

> <MY_Bayesian#Enrichment>
2.06782562571113

> <MY_Bayesian#EstPGood>
0.999976943724641

> <MY_Bayesian#Prediction>
true

> <%TP>
0.54

> <%FP>
0

$$$$
ligand_188
  SciTegic09172218193D

 59 60  0  0  1  0            999 V2000
   40.3716  -21.3595    3.5262 C   0  0
   41.2046  -21.5152    4.8250 C   0  0
   39.7057  -22.7387    3.2497 C   0  0
   31.3525  -14.5160    0.8557 C   0  0
   31.6559  -15.3063   -0.2607 C   0  0
   32.7306  -16.1994   -0.2516 C   0  0
   33.5411  -16.3099    0.8878 C   0  0
   33.2566  -15.5003    1.9984 C   0  0
   32.1852  -14.6069    1.9871 C   0  0
   32.9952  -17.0448   -1.4982 C   0  0
   32.1475  -18.3379   -1.5764 C   0  0
   30.1965  -13.5671    0.7514 C   0  0
   29.3196  -13.3767    1.9888 C   0  0
   32.0035  -13.8277    3.1024 O   0  0
   34.5853  -17.2170    0.8494 O   0  0
   35.3819  -17.4337    2.0097 C   0  0
   36.4030  -18.5376    1.6997 C   0  0
   37.3180  -18.8631    2.8938 C   0  0
   38.3426  -19.9675    2.5795 C   0  0
   39.2589  -20.2941    3.7813 C   0  0
   41.3071  -20.9104    2.3749 C   0  0
   41.5204  -21.6085    1.2781 N   0  0
   42.3952  -20.8621    0.5257 N   0  0
   42.6751  -19.7201    1.2266 N   0  0
   41.9706  -19.7722    2.4053 N   0  5
   29.8100  -13.0801   -0.3114 O   0  0
   32.3240  -19.0284   -2.9410 C   0  0
   32.4457  -19.3215   -0.4271 C   0  0
   41.6700  -20.5751    5.1244 H   0  0
   40.5894  -21.8482    5.6622 H   0  0
   42.0056  -22.2454    4.6998 H   0  0
   39.1276  -22.7383    2.3254 H   0  0
   40.4505  -23.5305    3.1567 H   0  0
   39.0284  -23.0279    4.0545 H   0  0
   31.0456  -15.2425   -1.1519 H   0  0
   33.8721  -15.5503    2.8832 H   0  0
   32.7934  -16.4225   -2.3720 H   0  0
   34.0573  -17.2837   -1.5730 H   0  0
   31.0967  -18.0527   -1.4991 H   0  0
   28.3151  -13.0641    1.7030 H   0  0
   29.2350  -14.3107    2.5445 H   0  0
   29.7446  -12.6170    2.6442 H   0  0
   32.6565  -13.9946    3.7852 H   0  0
   34.7524  -17.7376    2.8484 H   0  0
   35.8998  -16.5141    2.2880 H   0  0
   37.0115  -18.2335    0.8466 H   0  0
   35.8723  -19.4396    1.3907 H   0  0
   36.7079  -19.1677    3.7457 H   0  0
   37.8453  -17.9589    3.2025 H   0  0
   38.9484  -19.6572    1.7269 H   0  0
   37.8100  -20.8650    2.2647 H   0  0
   38.6349  -20.6161    4.6171 H   0  0
   39.7258  -19.3658    4.1161 H   0  0
   31.6887  -19.9111   -3.0237 H   0  0
   32.0575  -18.3605   -3.7609 H   0  0
   33.3554  -19.3477   -3.0961 H   0  0
   31.8422  -20.2258   -0.5133 H   0  0
   33.4941  -19.6224   -0.4221 H   0  0
   32.2231  -18.8818    0.5453 H   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  0
  1 21  1  0
  2 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4  5  2  0
  4  9  1  0
  4 12  1  0
  5  6  1  0
  5 35  1  0
  6  7  2  0
  6 10  1  0
  7  8  1  0
  7 15  1  0
  8  9  2  0
  8 36  1  0
  9 14  1  0
 10 11  1  0
 10 37  1  0
 10 38  1  0
 11 27  1  0
 11 28  1  0
 11 39  1  0
 12 13  1  0
 12 26  2  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 16  1  0
 16 17  1  0
 16 44  1  0
 16 45  1  0
 17 18  1  0
 17 46  1  0
 17 47  1  0
 18 19  1  0
 18 48  1  0
 18 49  1  0
 19 20  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 22  2  0
 21 25  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
M  CHG  1  25  -1
M  END
> <Name>
ligand_188

> <OBJECTID>
9223372041153085451

> <activity>
1

> <MY_Bayesian>
20.4024144484989

> <MY_Bayesian#Enrichment>
2.06782237974894

> <MY_Bayesian#EstPGood>
0.999975374014257

> <MY_Bayesian#Prediction>
true

> <%TP>
0.56

> <%FP>
0

$$$$
ligand_149
  SciTegic09172218193D

 60 62  0  0  1  0            999 V2000
   12.4005  -21.3862   -2.1907 C   0  0
   13.2305  -21.4406   -3.4998 C   0  0
   13.3811  -21.6992   -1.0234 C   0  0
    6.1987  -12.8546    2.7119 C   0  0
    6.1052  -13.9874    3.5290 C   0  0
    6.7445  -15.1818    3.1857 C   0  0
    7.5166  -15.2555    2.0165 C   0  0
    7.6330  -14.1112    1.2111 C   0  0
    6.9934  -12.9202    1.5536 C   0  0
    6.5970  -16.3905    4.1054 C   0  0
    7.7549  -16.5154    5.1055 C   0  0
    5.5061  -11.6003    3.1522 C   0  0
    4.5629  -10.8796    2.2278 C   0  0
    7.1908  -11.8316    0.7406 O   0  0
    8.1338  -16.4607    1.7300 O   0  0
    8.9421  -16.5840    0.5637 C   0  0
    9.4963  -18.0146    0.5013 C   0  0
   10.3933  -18.2588   -0.7254 C   0  0
   10.9442  -19.6944   -0.7883 C   0  0
   11.8455  -19.9367   -2.0210 C   0  0
   11.2397  -22.4093   -2.2814 C   0  0
   11.0722  -23.4156   -1.4477 N   0  0
    9.9344  -24.0618   -1.8677 N   0  0
    9.4593  -23.3944   -2.9643 N   0  0
   10.3083  -22.3424   -3.2112 N   0  5
    5.6605  -11.2089    4.3120 O   0  0
    4.0931   -9.6059    2.5654 C   0  0
    3.2005   -8.9330    1.7405 C   0  0
    2.7518   -9.5265    0.5698 C   0  0
    3.1923  -10.7968    0.2287 C   0  0
    4.0850  -11.4706    1.0528 C   0  0
   12.6301  -21.1809   -4.3729 H   0  0
   14.0723  -20.7472   -3.4736 H   0  0
   13.6365  -22.4383   -3.6734 H   0  0
   12.8770  -21.7214   -0.0570 H   0  0
   13.8590  -22.6714   -1.1533 H   0  0
   14.1771  -20.9564   -0.9554 H   0  0
    5.5218  -13.9496    4.4394 H   0  0
    8.2320  -14.1301    0.3136 H   0  0
    5.6504  -16.3281    4.6445 H   0  0
    6.5228  -17.2995    3.5066 H   0  0
    7.6199  -17.3843    5.7500 H   0  0
    8.7105  -16.6301    4.5924 H   0  0
    7.8221  -15.6352    5.7458 H   0  0
    7.7684  -12.0214   -0.0016 H   0  0
    9.7661  -15.8687    0.5993 H   0  0
    8.3496  -16.3763   -0.3294 H   0  0
    8.6644  -18.7206    0.4907 H   0  0
   10.0604  -18.2203    1.4123 H   0  0
   11.2250  -17.5525   -0.7129 H   0  0
    9.8275  -18.0493   -1.6348 H   0  0
   10.1082  -20.3953   -0.7991 H   0  0
   11.5024  -19.8997    0.1252 H   0  0
   12.6786  -19.2322   -1.9871 H   0  0
   11.2800  -19.6652   -2.9146 H   0  0
    4.4215   -9.1173    3.4722 H   0  0
    2.8537   -7.9468    2.0123 H   0  0
    2.0569   -9.0038   -0.0709 H   0  0
    2.8370  -11.2652   -0.6774 H   0  0
    4.3926  -12.4642    0.7613 H   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  0
  1 21  1  0
  2 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4  5  2  0
  4  9  1  0
  4 12  1  0
  5  6  1  0
  5 38  1  0
  6  7  2  0
  6 10  1  0
  7  8  1  0
  7 15  1  0
  8  9  2  0
  8 39  1  0
  9 14  1  0
 10 11  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 13  1  0
 12 26  2  0
 13 27  2  0
 13 31  1  0
 14 45  1  0
 15 16  1  0
 16 17  1  0
 16 46  1  0
 16 47  1  0
 17 18  1  0
 17 48  1  0
 17 49  1  0
 18 19  1  0
 18 50  1  0
 18 51  1  0
 19 20  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 22  2  0
 21 25  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 27 28  1  0
 27 56  1  0
 28 29  2  0
 28 57  1  0
 29 30  1  0
 29 58  1  0
 30 31  2  0
 30 59  1  0
 31 60  1  0
M  CHG  1  25  -1
M  END
> <Name>
ligand_149

> <OBJECTID>
9223372045448052747

> <activity>
1

> <MY_Bayesian>
20.0977626232426

> <MY_Bayesian#Enrichment>
2.0678137565532

> <MY_Bayesian#EstPGood>
0.999971203934917

> <MY_Bayesian#Prediction>
true

> <%TP>
0.58

> <%FP>
0

$$$$
ligand_210
  SciTegic09172218193D

 60 61  0  0  1  0            999 V2000
   24.8659  -28.8616   -1.5603 C   0  0
   26.2642  -28.2310   -1.3320 C   0  0
   24.9309  -30.3146   -1.0066 C   0  0
   14.2934  -25.8721    2.2413 C   0  0
   14.1585  -27.0106    1.4436 C   0  0
   15.2708  -27.5943    0.8302 C   0  0
   16.5480  -27.0419    1.0170 C   0  0
   16.6789  -25.8974    1.8215 C   0  0
   15.5659  -25.3165    2.4291 C   0  0
   15.0738  -28.8394   -0.0298 C   0  0
   15.3299  -30.1429    0.7483 C   0  0
   13.0530  -25.2690    2.8945 C   0  0
   12.8130  -25.8062    4.3123 C   0  0
   15.7467  -24.2038    3.2105 O   0  0
   17.6142  -27.6681    0.3951 O   0  0
   18.9346  -27.1647    0.5733 C   0  0
   19.9081  -28.0576   -0.2095 C   0  0
   21.3739  -27.6058   -0.0818 C   0  0
   22.3472  -28.5001   -0.8701 C   0  0
   23.8191  -28.0453   -0.7380 C   0  0
   24.5308  -28.8169   -3.0729 C   0  0
   24.3205  -29.8835   -3.8172 N   0  0
   24.0521  -29.4101   -5.0791 N   0  0
   24.1176  -28.0436   -5.0320 N   0  0
   24.4260  -27.6862   -3.7414 N   0  5
   15.1388  -31.4024   -0.1142 C   0  0
   15.3964  -32.7018    0.6608 C   0  0
   26.2956  -27.1871   -1.6473 H   0  0
   26.5520  -28.2559   -0.2799 H   0  0
   27.0365  -28.7599   -1.8927 H   0  0
   23.9975  -30.8560   -1.1620 H   0  0
   25.7171  -30.8932   -1.4943 H   0  0
   25.1387  -30.3292    0.0641 H   0  0
   13.1802  -27.4476    1.3009 H   0  0
   17.6458  -25.4477    1.9863 H   0  0
   14.0620  -28.8419   -0.4389 H   0  0
   15.7309  -28.7844   -0.8993 H   0  0
   16.3447  -30.1316    1.1500 H   0  0
   14.6612  -30.1879    1.6095 H   0  0
   13.1410  -24.1819    2.9176 H   0  0
   12.1796  -25.4703    2.2722 H   0  0
   11.9195  -25.3612    4.7506 H   0  0
   12.6763  -26.8882    4.3080 H   0  0
   13.6528  -25.5773    4.9694 H   0  0
   16.6636  -23.9259    3.2587 H   0  0
   19.1992  -27.1679    1.6325 H   0  0
   18.9986  -26.1374    0.2096 H   0  0
   19.6197  -28.0653   -1.2618 H   0  0
   19.8119  -29.0862    0.1414 H   0  0
   21.6609  -27.5991    0.9710 H   0  0
   21.4668  -26.5760   -0.4310 H   0  0
   22.0545  -28.5030   -1.9210 H   0  0
   22.2441  -29.5279   -0.5219 H   0  0
   24.0953  -28.0633    0.3179 H   0  0
   23.8788  -26.9950   -1.0296 H   0  0
   14.1248  -31.4213   -0.5162 H   0  0
   15.8082  -31.3617   -0.9748 H   0  0
   15.2526  -33.5722    0.0201 H   0  0
   16.4168  -32.7384    1.0440 H   0  0
   14.7167  -32.7990    1.5081 H   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  0
  1 21  1  0
  2 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4  5  2  0
  4  9  1  0
  4 12  1  0
  5  6  1  0
  5 34  1  0
  6  7  2  0
  6 10  1  0
  7  8  1  0
  7 15  1  0
  8  9  2  0
  8 35  1  0
  9 14  1  0
 10 11  1  0
 10 36  1  0
 10 37  1  0
 11 26  1  0
 11 38  1  0
 11 39  1  0
 12 13  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 16  1  0
 16 17  1  0
 16 46  1  0
 16 47  1  0
 17 18  1  0
 17 48  1  0
 17 49  1  0
 18 19  1  0
 18 50  1  0
 18 51  1  0
 19 20  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 22  2  0
 21 25  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 27  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
M  CHG  1  25  -1
M  END
> <Name>
ligand_210

> <OBJECTID>
9223372139937333259

> <activity>
1

> <MY_Bayesian>
19.5981671547784

> <MY_Bayesian#Enrichment>
2.06779643941919

> <MY_Bayesian#EstPGood>
0.999962829565956

> <MY_Bayesian#Prediction>
true

> <%TP>
0.6

> <%FP>
0

$$$$
ligand_25
  SciTegic09172218193D

 73 77  0  0  1  0            999 V2000
   -3.7952    2.5207   -3.3427 C   0  0
   -2.3885    2.7323   -3.3965 O   0  0
   -1.5734    2.1004   -2.4775 C   0  0
   -0.2057    2.3476   -2.5833 C   0  0
    0.6959    1.7555   -1.7039 C   0  0
    0.2406    0.8974   -0.7011 C   0  0
   -1.1323    0.6379   -0.5644 C   0  0
   -1.5240   -0.2031    0.4637 O   0  0
   -2.9001   -0.5352    0.6178 C   0  0
   -2.0290    1.2434   -1.4622 C   0  0
    1.2436    0.2823    0.2130 C   0  0
    2.0096    0.9900    1.1015 N   0  3
    2.8134    0.1252    1.8214 C   0  0
    3.7414    0.3627    2.8380 C   0  0
    4.3976   -0.7459    3.3714 C   0  0
    4.1409   -2.0336    2.9105 C   0  0
    3.2163   -2.2748    1.8944 C   0  0
    2.5461   -1.1707    1.3475 C   0  0
    1.5742   -1.0581    0.3372 N   0  0
    0.9968   -2.1510   -0.4791 C   0  0  1  0  0  0
    1.8999   -2.4913   -1.7157 C   0  0
    1.1690   -3.3704   -2.7690 C   0  0
    2.0195   -3.6157   -4.0304 C   0  0
    3.3971   -4.2064   -3.6810 C   0  0
    4.1454   -3.3266   -2.6635 C   0  0
    3.3082   -3.0646   -1.3951 C   0  0
    0.4498   -3.3251    0.3677 C   0  0
    0.9185   -4.4597    0.2606 O   0  0
   -0.5475   -3.0078    1.2183 N   0  0
   -1.1533   -3.9017    2.1138 C   0  0
   -0.8776   -3.7924    3.4860 C   0  0
    0.0846   -2.7395    4.0265 C   0  0
   -1.4828   -4.6711    4.3844 C   0  0
   -2.3655   -5.6468    3.9423 C   0  0
   -2.6536   -5.7415    2.5878 C   0  0
   -2.0649   -4.8748    1.6667 C   0  0
   -2.4430   -5.0105    0.1954 C   0  0
   -4.2746    3.0920   -4.1376 H   0  0
   -4.0490    1.4704   -3.4942 H   0  0
   -4.2159    2.8601   -2.3949 H   0  0
    0.1605    3.0056   -3.3580 H   0  0
    1.7517    1.9608   -1.8118 H   0  0
   -3.0132   -1.2129    1.4642 H   0  0
   -3.5063    0.3486    0.8222 H   0  0
   -3.2896   -1.0455   -0.2644 H   0  0
   -3.0851    1.0510   -1.3696 H   0  0
    3.9481    1.3580    3.2036 H   0  0
    5.1220   -0.6031    4.1602 H   0  0
    4.6709   -2.8661    3.3504 H   0  0
    3.0358   -3.2838    1.5550 H   0  0
    0.0891   -1.7438   -0.9230 H   0  0
    2.0801   -1.5367   -2.2160 H   0  0
    0.9049   -4.3364   -2.3378 H   0  0
    0.2267   -2.9029   -3.0579 H   0  0
    1.4905   -4.2830   -4.7121 H   0  0
    2.1525   -2.6754   -4.5678 H   0  0
    3.2698   -5.2094   -3.2705 H   0  0
    3.9948   -4.3208   -4.5863 H   0  0
    5.0929   -3.7944   -2.3933 H   0  0
    4.4008   -2.3739   -3.1304 H   0  0
    3.8646   -2.3745   -0.7628 H   0  0
    3.2186   -3.9948   -0.8342 H   0  0
   -0.8381   -2.0421    1.2769 H   0  0
    0.0468   -2.6708    5.1143 H   0  0
    1.1072   -2.9879    3.7430 H   0  0
   -0.1521   -1.7525    3.6273 H   0  0
   -1.2687   -4.6009    5.4411 H   0  0
   -2.8284   -6.3225    4.6464 H   0  0
   -3.3491   -6.4979    2.2538 H   0  0
   -2.6349   -4.0338   -0.2501 H   0  0
   -1.6356   -5.4889   -0.3595 H   0  0
   -3.3430   -5.6119    0.0609 H   0  0
    1.9434    1.9935    1.1928 H   0  0
  1  2  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2  3  1  0
  3  4  2  0
  3 10  1  0
  4  5  1  0
  4 41  1  0
  5  6  2  0
  5 42  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  7 10  2  0
  8  9  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 12  2  0
 11 19  1  0
 12 13  1  0
 12 73  1  0
 13 14  2  0
 13 18  1  0
 14 15  1  0
 14 47  1  0
 15 16  2  0
 15 48  1  0
 16 17  1  0
 16 49  1  0
 17 18  2  0
 17 50  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 27  1  0
 20 51  1  0
 21 22  1  0
 21 26  1  0
 21 52  1  0
 22 23  1  0
 22 53  1  0
 22 54  1  0
 23 24  1  0
 23 55  1  0
 23 56  1  0
 24 25  1  0
 24 57  1  0
 24 58  1  0
 25 26  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 63  1  0
 30 31  2  0
 30 36  1  0
 31 32  1  0
 31 33  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 33 34  2  0
 33 67  1  0
 34 35  1  0
 34 68  1  0
 35 36  2  0
 35 69  1  0
 36 37  1  0
 37 70  1  0
 37 71  1  0
 37 72  1  0
M  CHG  1  12   1
M  END
> <Name>
ligand_25

> <OBJECTID>
9223372444880011275

> <activity>
1

> <MY_Bayesian>
19.2248650344567

> <MY_Bayesian#Enrichment>
2.06778038130671

> <MY_Bayesian#EstPGood>
0.999955064045478

> <MY_Bayesian#Prediction>
true

> <%TP>
0.62

> <%FP>
0

$$$$
ligand_98
  SciTegic09172218193D

 60 64  0  0  1  0            999 V2000
   -4.0101    5.4517    3.1170 O   0  5
   -2.9510    4.8772    3.4601 C   0  0
   -2.6716    4.5717    4.6425 O   0  0
   -1.9558    4.5336    2.3886 C   0  0
   -2.2112    4.8520    1.0455 C   0  0
   -1.2898    4.5328    0.0518 C   0  0
   -0.1023    3.8816    0.3849 C   0  0
    0.9148    3.5459   -0.6972 C   0  0
    1.0518    2.1047   -0.9484 N   0  0
    2.1314    1.4132   -0.5031 C   0  0
    3.1051    1.8539    0.1121 O   0  0
    1.9161   -0.0655   -0.9086 C   0  0
    1.8982   -0.9844    0.3482 C   0  0
    3.2927   -1.2213    0.9664 C   0  0
    4.2992   -1.6441   -0.0431 N   0  0
    4.3923   -0.7766   -1.2452 C   0  0
    3.0186   -0.5279   -1.9049 C   0  0
    5.8382   -2.2640    0.5935 S   0  0
    5.5158   -3.1770    1.6974 O   0  0
    6.6211   -2.7644   -0.5402 O   0  0
    6.6674   -0.8270    1.3387 C   0  0
    6.1821   -0.4464    2.5933 C   0  0
    6.7031    0.6392    3.2819 C   0  0
    7.7338    1.3781    2.7291 C   0  0
    8.2324    1.0175    1.4859 C   0  0
    7.7227   -0.0749    0.7678 C   0  0
    8.3485   -0.3826   -0.6023 C   0  0
    9.2425    0.5357   -0.9770 F   0  0
    8.9898   -1.5500   -0.5564 F   0  0
    7.4178   -0.4138   -1.5538 F   0  0
    0.5670   -0.0237   -1.5691 C   0  0
   -0.2144   -1.0301   -2.1367 C   0  0
   -1.4545   -0.7032   -2.6861 C   0  0
   -2.5284   -2.0692   -3.4625 Br  0  0
   -1.9161    0.6138   -2.6729 C   0  0
   -1.1329    1.6170   -2.1065 C   0  0
    0.1057    1.2791   -1.5582 C   0  0
    0.1713    3.5712    1.7172 C   0  0
   -0.7503    3.8904    2.7104 C   0  0
   -3.1259    5.3519    0.7593 H   0  0
   -1.5042    4.7923   -0.9746 H   0  0
    1.8689    3.9830   -0.3968 H   0  0
    0.6327    4.0373   -1.6291 H   0  0
    1.2189   -0.5957    1.1096 H   0  0
    1.4874   -1.9566    0.0706 H   0  0
    3.6615   -0.3145    1.4452 H   0  0
    3.2374   -1.9854    1.7422 H   0  0
    4.8593    0.1610   -0.9419 H   0  0
    5.0671   -1.2495   -1.9587 H   0  0
    2.7011   -1.4605   -2.3746 H   0  0
    3.1285    0.1811   -2.7280 H   0  0
    5.3781   -1.0015    3.0542 H   0  0
    6.3042    0.9075    4.2493 H   0  0
    8.1452    2.2246    3.2593 H   0  0
    9.0385    1.6143    1.0849 H   0  0
    0.1260   -2.0550   -2.1555 H   0  0
   -2.8775    0.8564   -3.1012 H   0  0
   -1.4943    2.6340   -2.1028 H   0  0
    1.0951    3.0785    1.9844 H   0  0
   -0.5157    3.6330    3.7338 H   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4 39  1  0
  5  6  1  0
  5 40  1  0
  6  7  2  0
  6 41  1  0
  7  8  1  0
  7 38  1  0
  8  9  1  0
  8 42  1  0
  8 43  1  0
  9 10  1  0
  9 37  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 17  1  0
 12 31  1  0
 13 14  1  0
 13 44  1  0
 13 45  1  0
 14 15  1  0
 14 46  1  0
 14 47  1  0
 15 16  1  0
 15 18  1  0
 16 17  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 21 26  1  0
 22 23  1  0
 22 52  1  0
 23 24  2  0
 23 53  1  0
 24 25  1  0
 24 54  1  0
 25 26  2  0
 25 55  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 31 32  2  0
 31 37  1  0
 32 33  1  0
 32 56  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 57  1  0
 36 37  2  0
 36 58  1  0
 38 39  2  0
 38 59  1  0
 39 60  1  0
M  CHG  1   1  -1
M  END
> <Name>
ligand_98

> <OBJECTID>
9223372135642365963

> <activity>
1

> <MY_Bayesian>
18.9872604137337

> <MY_Bayesian#Enrichment>
2.06776850250704

> <MY_Bayesian#EstPGood>
0.999949319593121

> <MY_Bayesian#Prediction>
true

> <%TP>
0.64

> <%FP>
0

$$$$
ligand_90
  SciTegic09172218193D

 57 61  0  0  1  0            999 V2000
   -2.5256    7.1668    1.7604 O   0  5
   -1.3990    6.6761    2.0038 C   0  0
   -0.6930    6.9977    2.9875 O   0  0
   -0.8622    5.6389    1.0591 C   0  0
   -1.6060    5.2382   -0.0620 C   0  0
   -1.1096    4.2762   -0.9374 C   0  0
    0.1348    3.6929   -0.7000 C   0  0
    0.6874    2.6523   -1.6644 C   0  0
    0.7650    1.3016   -1.0914 N   0  0
    1.9534    0.7655   -0.7141 C   0  0
    3.0719    1.2766   -0.8060 O   0  0
    1.6484   -0.6343   -0.1267 C   0  0
    2.1331   -0.7281    1.3501 C   0  0
    3.6641   -0.8639    1.4984 C   0  0
    4.2280   -1.9321    0.6319 N   0  0
    3.8379   -1.8551   -0.7992 C   0  0
    2.3098   -1.7484   -0.9892 C   0  0
    5.9146   -2.3730    0.9648 S   0  0
    6.0488   -2.5369    2.4178 O   0  0
    6.2900   -3.4840    0.0830 O   0  0
    6.8916   -0.9224    0.5036 C   0  0
    7.2359   -0.0222    1.5171 C   0  0
    7.9806    1.1181    1.2280 C   0  0
    8.3907    2.2162    2.4944 Cl  0  0
    8.3953    1.3797   -0.0735 C   0  0
    8.0608    0.4938   -1.0912 C   0  0
    7.3141   -0.6517   -0.8125 C   0  0
    6.9430   -1.6857   -2.1491 Cl  0  0
    0.1495   -0.6978   -0.2115 C   0  0
   -0.7560   -1.6855    0.1763 C   0  0
   -2.1210   -1.4751   -0.0204 C   0  0
   -3.3645   -2.8164    0.5056 Br  0  0
   -2.5849   -0.2927   -0.5989 C   0  0
   -1.6781    0.6914   -0.9864 C   0  0
   -0.3145    0.4717   -0.7837 C   0  0
    0.8912    4.0910    0.4025 C   0  0
    0.3945    5.0529    1.2776 C   0  0
   -2.5755    5.6705   -0.2666 H   0  0
   -1.6965    3.9870   -1.7970 H   0  0
    1.6710    2.9966   -1.9891 H   0  0
    0.0648    2.6163   -2.5592 H   0  0
    1.7806    0.1242    1.9347 H   0  0
    1.6752   -1.6014    1.8177 H   0  0
    4.1675    0.0694    1.2444 H   0  0
    3.9238   -1.0853    2.5340 H   0  0
    4.3434   -0.9932   -1.2346 H   0  0
    4.2218   -2.7386   -1.3099 H   0  0
    1.8715   -2.7113   -0.7209 H   0  0
    2.0788   -1.6161   -2.0481 H   0  0
    6.9234   -0.1974    2.5363 H   0  0
    8.9725    2.2656   -0.2950 H   0  0
    8.3821    0.6994   -2.1020 H   0  0
   -0.4156   -2.6068    0.6258 H   0  0
   -3.6438   -0.1398   -0.7472 H   0  0
   -2.0433    1.6019   -1.4363 H   0  0
    1.8619    3.6529    0.5856 H   0  0
    0.9988    5.3385    2.1272 H   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4 37  1  0
  5  6  1  0
  5 38  1  0
  6  7  2  0
  6 39  1  0
  7  8  1  0
  7 36  1  0
  8  9  1  0
  8 40  1  0
  8 41  1  0
  9 10  1  0
  9 35  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 17  1  0
 12 29  1  0
 13 14  1  0
 13 42  1  0
 13 43  1  0
 14 15  1  0
 14 44  1  0
 14 45  1  0
 15 16  1  0
 15 18  1  0
 16 17  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 21 27  1  0
 22 23  1  0
 22 50  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 51  1  0
 26 27  2  0
 26 52  1  0
 27 28  1  0
 29 30  2  0
 29 35  1  0
 30 31  1  0
 30 53  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 33 54  1  0
 34 35  2  0
 34 55  1  0
 36 37  2  0
 36 56  1  0
 37 57  1  0
M  CHG  1   1  -1
M  END
> <Name>
ligand_90

> <OBJECTID>
9223372333210861579

> <activity>
1

> <MY_Bayesian>
18.883985139999

> <MY_Bayesian#Enrichment>
2.06776288902623

> <MY_Bayesian#EstPGood>
0.999946604977675

> <MY_Bayesian#Prediction>
true

> <%TP>
0.66

> <%FP>
0

$$$$
ligand_242
  SciTegic09172218193D

 71 75  0  0  1  0            999 V2000
   10.6593   -2.3544    1.8044 C   0  0
   11.4347   -3.1284    0.7286 C   0  0
   11.8221   -2.2895   -0.5248 C   0  0
    9.4083   -1.6613    1.2293 C   0  0
    9.6816   -0.7137    0.0157 C   0  0  1  0  0  0
   10.5407   -1.5201   -1.0424 C   0  0  1  0  0  0
   10.7354   -0.7182   -2.3569 C   0  0
    9.3796   -0.3360   -2.9897 C   0  0
    8.3066   -0.3173   -0.6827 C   0  0  2  0  0  0
    8.4041    0.4644   -2.0565 C   0  0  2  0  0  0
    5.8239    0.4114   -0.4150 C   0  0  2  0  0  0
    7.2156    0.2761    0.2531 C   0  0
    5.8192    1.2416   -1.7490 C   0  0  1  0  0  0
    6.9365    0.5936   -2.6937 C   0  0  2  0  0  0
    6.4741   -0.7694   -3.3264 C   0  0
    5.0641   -0.7426   -3.8515 C   0  0
    4.3610    1.1897   -2.3953 C   0  0  2  0  0  0
    4.1445    0.1345   -3.4455 C   0  0
    2.7856    0.4554   -3.9846 C   0  0
    2.8606    1.8651   -4.0907 O   0  0
    3.8453    2.3782   -3.2309 C   0  0  1  0  0  0
   10.4063    0.5547    0.5652 C   0  0
    9.0392    1.8882   -1.9218 C   0  0
   12.2816   -3.3179   -1.5952 C   0  0
   12.9941   -1.3370   -0.1763 C   0  0
    6.1398    2.7283   -1.3935 C   0  0
    4.9141    0.8952    0.5609 O   0  0
    3.3038    3.3392   -2.3770 O   0  0
    2.8831    4.5329   -3.0234 C   0  0
   10.3574   -3.0424    2.5953 H   0  0
   11.3151   -1.6334    2.2906 H   0  0
   12.3242   -3.5745    1.1771 H   0  0
   10.8120   -3.9725    0.4248 H   0  0
    8.6977   -2.4362    0.9361 H   0  0
    8.9298   -1.1150    2.0428 H   0  0
    9.8807   -2.3392   -1.3399 H   0  0
   11.3643    0.1542   -2.1932 H   0  0
   11.2736   -1.3113   -3.0942 H   0  0
    9.5447    0.2068   -3.9220 H   0  0
    8.9492   -1.2914   -3.2809 H   0  0
    7.8839   -1.2869   -0.9468 H   0  0
    5.4707   -0.5965   -0.6399 H   0  0
    7.0876   -0.3659    1.1236 H   0  0
    7.5347    1.2356    0.6549 H   0  0
    7.0216    1.2692   -3.5474 H   0  0
    7.0865   -1.0020   -4.1966 H   0  0
    6.5626   -1.6084   -2.6382 H   0  0
    4.8048   -1.4194   -4.6530 H   0  0
    3.6235    1.0459   -1.6036 H   0  0
    2.5802    0.0050   -4.9562 H   0  0
    1.9888    0.1654   -3.2977 H   0  0
    4.6515    2.8070   -3.8318 H   0  0
   10.9647    1.0934   -0.1955 H   0  0
    9.7110    1.2596    1.0167 H   0  0
   11.1152    0.3377    1.3583 H   0  0
    8.9096    2.3237   -0.9356 H   0  0
   10.1129    1.9111   -2.0926 H   0  0
    8.6376    2.5896   -2.6528 H   0  0
   13.0576   -3.9776   -1.2038 H   0  0
   11.4634   -3.9541   -1.9359 H   0  0
   12.7113   -2.8361   -2.4729 H   0  0
   13.9012   -1.9041    0.0370 H   0  0
   13.2320   -0.6681   -1.0032 H   0  0
   12.8161   -0.7260    0.7024 H   0  0
    6.3836    3.3171   -2.2777 H   0  0
    5.2867    3.2089   -0.9158 H   0  0
    6.9364    2.8642   -0.6733 H   0  0
    4.0415    0.9521    0.1653 H   0  0
    2.4928    5.2282   -2.2803 H   0  0
    3.7130    5.0237   -3.5343 H   0  0
    2.0899    4.3409   -3.7474 H   0  0
  1  2  1  0
  1  4  1  0
  1 30  1  0
  1 31  1  0
  2  3  1  0
  2 32  1  0
  2 33  1  0
  3  6  1  0
  3 24  1  0
  3 25  1  0
  4  5  1  0
  4 34  1  0
  4 35  1  0
  5  6  1  0
  5  9  1  0
  5 22  1  0
  6  7  1  0
  6 36  1  0
  7  8  1  0
  7 37  1  0
  7 38  1  0
  8 10  1  0
  8 39  1  0
  8 40  1  0
  9 10  1  0
  9 12  1  0
  9 41  1  0
 10 14  1  0
 10 23  1  0
 11 12  1  0
 11 13  1  0
 11 27  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 14  1  0
 13 17  1  0
 13 26  1  0
 14 15  1  0
 14 45  1  0
 15 16  1  0
 15 46  1  0
 15 47  1  0
 16 18  2  0
 16 48  1  0
 17 18  1  0
 17 21  1  0
 17 49  1  0
 18 19  1  0
 19 20  1  0
 19 50  1  0
 19 51  1  0
 20 21  1  0
 21 28  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 28 29  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  END
> <Name>
ligand_242

> <OBJECTID>
9223372337505828875

> <activity>
1

> <MY_Bayesian>
18.2786343690968

> <MY_Bayesian#Enrichment>
2.06772358879887

> <MY_Bayesian#EstPGood>
0.999927599834903

> <MY_Bayesian#Prediction>
true

> <%TP>
0.68

> <%FP>
0

$$$$
ligand_172
  SciTegic09172218193D

 54 58  0  0  1  0            999 V2000
   -2.5494    4.3469   -4.1427 O   0  5
   -1.5320    4.0958   -3.4564 C   0  0
   -0.4335    3.7331   -3.9370 O   0  0
   -1.6367    4.2360   -1.9655 C   0  0
   -2.8421    4.6173   -1.3569 C   0  0
   -2.9504    4.7496    0.0254 C   0  0
   -1.8465    4.4970    0.8312 C   0  0
   -0.6393    4.1079    0.2511 C   0  0
    0.5736    3.8364    1.1313 C   0  0
    1.0403    2.4442    1.0755 N   0  0
    2.1947    2.1137    0.4432 C   0  0
    2.9910    2.8730   -0.1128 O   0  0
    2.3342    0.5749    0.5376 C   0  0
    2.3636   -0.0589   -0.8855 C   0  0
    3.7070    0.1214   -1.6259 C   0  0
    4.8680   -0.2691   -0.7873 N   0  0
    4.9243    0.3687    0.5526 C   0  0
    3.6103    0.1867    1.3418 C   0  0
    6.4176   -0.4239   -1.6311 S   0  0
    6.1871   -1.0078   -2.9575 O   0  0
    7.1852    0.8152   -1.4598 O   0  0
    7.2139   -1.7058   -0.6362 C   0  0
    6.7291   -2.9948   -0.4503 C   0  0
    7.5532   -3.7644    0.3779 C   0  0
    8.6658   -3.0629    0.8239 C   0  0
    8.7009   -1.4371    0.2191 S   0  0
    1.0859    0.1847    1.2783 C   0  0
    0.5999   -1.0606    1.6766 C   0  0
   -0.6148   -1.1326    2.3592 C   0  0
   -1.2866   -2.8269    2.9068 Br  0  0
   -1.3428    0.0234    2.6447 C   0  0
   -0.8544    1.2659    2.2466 C   0  0
    0.3618    1.3266    1.5640 C   0  0
   -0.5330    3.9886   -1.1371 C   0  0
   -3.7180    4.8188   -1.9576 H   0  0
   -3.8889    5.0475    0.4692 H   0  0
   -1.9336    4.6016    1.9030 H   0  0
    0.3367    4.0808    2.1675 H   0  0
    1.3611    4.5275    0.8251 H   0  0
    2.1740   -1.1301   -0.7990 H   0  0
    1.5490    0.3238   -1.5041 H   0  0
    3.7178   -0.4800   -2.5353 H   0  0
    3.8552    1.1570   -1.9344 H   0  0
    5.7610   -0.0602    1.1047 H   0  0
    5.1560    1.4246    0.4071 H   0  0
    3.6664    0.7382    2.2824 H   0  0
    3.5396   -0.8630    1.6321 H   0  0
    5.8157   -3.3607   -0.8964 H   0  0
    7.3469   -4.7913    0.6415 H   0  0
    9.4544   -3.4200    1.4697 H   0  0
    1.1486   -1.9661    1.4632 H   0  0
   -2.2823   -0.0435    3.1733 H   0  0
   -1.4209    2.1569    2.4716 H   0  0
    0.4160    3.6949   -1.5647 H   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4 34  1  0
  5  6  1  0
  5 35  1  0
  6  7  2  0
  6 36  1  0
  7  8  1  0
  7 37  1  0
  8  9  1  0
  8 34  2  0
  9 10  1  0
  9 38  1  0
  9 39  1  0
 10 11  1  0
 10 33  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 18  1  0
 13 27  1  0
 14 15  1  0
 14 40  1  0
 14 41  1  0
 15 16  1  0
 15 42  1  0
 15 43  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 22 26  1  0
 23 24  1  0
 23 48  1  0
 24 25  2  0
 24 49  1  0
 25 26  1  0
 25 50  1  0
 27 28  2  0
 27 33  1  0
 28 29  1  0
 28 51  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 52  1  0
 32 33  2  0
 32 53  1  0
 34 54  1  0
M  CHG  1   1  -1
M  END
> <Name>
ligand_172

> <OBJECTID>
9223372406225305611

> <activity>
1

> <MY_Bayesian>
18.1574371010517

> <MY_Bayesian#Enrichment>
2.06771422214009

> <MY_Bayesian#EstPGood>
0.999923070225293

> <MY_Bayesian#Prediction>
true

> <%TP>
0.7

> <%FP>
0

$$$$
ligand_241
  SciTegic09172218193D

 70 74  0  0  1  0            999 V2000
    9.4425    1.6905    0.8091 C   0  0
    9.3687    2.3810   -0.5602 C   0  0
    8.1470    1.9662   -1.4319 C   0  0
    9.3814    0.1552    0.6868 C   0  0
    8.1431   -0.3918   -0.0964 C   0  0  1  0  0  0
    8.0601    0.3876   -1.4724 C   0  0  1  0  0  0
    6.9548   -0.1898   -2.3946 C   0  0
    7.1642   -1.6916   -2.6766 C   0  0
    8.3517   -1.9300   -0.4361 C   0  0  2  0  0  0
    7.2990   -2.5961   -1.4104 C   0  0  2  0  0  0
    9.2446   -4.2209    0.3082 C   0  0  2  0  0  0
    8.6771   -2.8620    0.7671 C   0  0
    8.3283   -5.0012   -0.6966 C   0  0  1  0  0  0
    7.8662   -4.0126   -1.8522 C   0  0  1  0  0  0
    7.0573   -4.7208   -2.9996 C   0  0
    7.5248   -6.1469   -3.2632 C   0  0
    9.2123   -6.0921   -1.4087 C   0  0  2  0  0  0
    8.4684   -6.7596   -2.5242 C   0  0
    8.8765   -8.1322   -2.6515 C   0  0
    9.6573   -8.3951   -1.5841 O   0  0
    9.6674   -7.3405   -0.6565 C   0  0  1  0  0  0
    9.6262   -4.9840    1.4393 O   0  0
    7.0992   -5.5969    0.0586 C   0  0
    5.8791   -2.7266   -0.7687 C   0  0
    6.8886   -0.1998    0.8112 C   0  0
    8.4409    2.5110   -2.8570 C   0  0
    6.8585    2.6222   -0.8739 C   0  0
    8.5542   -8.9500   -3.5119 O   0  0
   10.9443   -7.1178   -0.1404 O   0  0
   11.4253   -8.1500    0.7107 C   0  0
   10.3709    1.9752    1.3062 H   0  0
    8.6486    2.0609    1.4562 H   0  0
    9.3848    3.4631   -0.4189 H   0  0
   10.2932    2.1466   -1.0921 H   0  0
   10.2997   -0.1827    0.2032 H   0  0
    9.4113   -0.2552    1.6964 H   0  0
    8.9855    0.1125   -1.9851 H   0  0
    5.9663   -0.0081   -1.9769 H   0  0
    6.9495    0.3170   -3.3579 H   0  0
    6.3452   -2.0406   -3.3073 H   0  0
    8.0615   -1.7875   -3.2907 H   0  0
    9.2849   -1.9292   -1.0051 H   0  0
   10.1903   -3.9985   -0.1904 H   0  0
    9.4262   -2.4039    1.4105 H   0  0
    7.8077   -3.0134    1.4042 H   0  0
    8.8038   -3.7579   -2.3535 H   0  0
    5.9945   -4.7736   -2.7739 H   0  0
    7.1402   -4.1580   -3.9295 H   0  0
    7.0263   -6.7029   -4.0457 H   0  0
   10.1039   -5.6253   -1.8365 H   0  0
    9.0023   -7.5971    0.1687 H   0  0
   10.1218   -5.7480    1.1313 H   0  0
    6.3770   -6.0484   -0.6209 H   0  0
    7.3912   -6.3729    0.7638 H   0  0
    6.5680   -4.8629    0.6558 H   0  0
    5.9050   -2.8521    0.3102 H   0  0
    5.2529   -1.8549   -0.9449 H   0  0
    5.3064   -3.5619   -1.1634 H   0  0
    5.9567   -0.1636    0.2539 H   0  0
    6.7945   -0.9950    1.5488 H   0  0
    6.9187    0.7115    1.4015 H   0  0
    8.6706    3.5775   -2.8341 H   0  0
    9.2906    2.0109   -3.3239 H   0  0
    7.5869    2.4018   -3.5248 H   0  0
    6.9001    3.7068   -0.9813 H   0  0
    5.9702    2.2894   -1.4105 H   0  0
    6.6947    2.4359    0.1826 H   0  0
   12.4120   -7.8790    1.0860 H   0  0
   10.7705   -8.2953    1.5714 H   0  0
   11.5216   -9.0982    0.1797 H   0  0
  1  2  1  0
  1  4  1  0
  1 31  1  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  2 34  1  0
  3  6  1  0
  3 26  1  0
  3 27  1  0
  4  5  1  0
  4 35  1  0
  4 36  1  0
  5  6  1  0
  5  9  1  0
  5 25  1  0
  6  7  1  0
  6 37  1  0
  7  8  1  0
  7 38  1  0
  7 39  1  0
  8 10  1  0
  8 40  1  0
  8 41  1  0
  9 10  1  0
  9 12  1  0
  9 42  1  0
 10 14  1  0
 10 24  1  0
 11 12  1  0
 11 13  1  0
 11 22  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 14  1  0
 13 17  1  0
 13 23  1  0
 14 15  1  0
 14 46  1  0
 15 16  1  0
 15 47  1  0
 15 48  1  0
 16 18  2  0
 16 49  1  0
 17 18  1  0
 17 21  1  0
 17 50  1  0
 18 19  1  0
 19 20  1  0
 19 28  2  0
 20 21  1  0
 21 29  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 29 30  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
M  END
> <Name>
ligand_241

> <OBJECTID>
9223372384750469131

> <activity>
1

> <MY_Bayesian>
18.1093296555087

> <MY_Bayesian#Enrichment>
2.06771034789707

> <MY_Bayesian#EstPGood>
0.999921196685452

> <MY_Bayesian#Prediction>
true

> <%TP>
0.72

> <%FP>
0

$$$$
ligand_208
  SciTegic09172218193D

 51 53  0  0  1  0            999 V2000
   -0.2848    0.2929   -0.0953 C   0  0
   -0.1384    1.6515   -0.3641 C   0  0
   -1.2565    2.4744   -0.4331 C   0  0
   -2.5359    1.9512   -0.2446 C   0  0
   -2.7253    0.5734    0.0141 C   0  0
   -1.5734   -0.2362    0.0775 C   0  0
   -3.5787    2.8369   -0.3288 O   0  0
    0.8936   -0.4732   -0.0549 N   0  0
    1.1100   -1.6429    0.5825 C   0  0
    0.2999   -2.2485    1.2844 O   0  0
    2.4942   -2.1953    0.3834 C   0  0
    2.7639   -3.0781   -0.6797 C   0  0
    4.0502   -3.5892   -0.8532 C   0  0
    5.0857   -3.2429    0.0139 C   0  0
    4.8173   -2.3659    1.0710 C   0  0
    3.5374   -1.8437    1.2612 C   0  0
    6.3536   -3.7988   -0.2254 N   0  0
    1.5431   -3.5686   -1.8104 Cl  0  0
   -4.1463   -0.0411    0.2192 C   0  0
   -4.8445    0.6044    1.4440 C   0  0
   -5.0129    0.1597   -1.0507 C   0  0
   -4.1230   -1.5723    0.4915 C   0  0
    3.2999   -0.7628    2.5972 Cl  0  0
    7.5339   -3.4028    0.5358 C   0  0
    8.7411   -4.2782    0.2658 C   0  0
   10.0748   -3.8950    0.1178 C   0  0
   10.9631   -4.9519   -0.1003 C   0  0
   10.3298   -6.1801   -0.1093 C   0  0
    8.6279   -6.0201    0.1575 S   0  0
    0.8419    2.0813   -0.5140 H   0  0
   -1.1216    3.5271   -0.6354 H   0  0
   -1.6686   -1.2949    0.2460 H   0  0
   -3.2912    3.7343   -0.5091 H   0  0
    1.6873   -0.0642   -0.5248 H   0  0
    4.2400   -4.2661   -1.6742 H   0  0
    5.5971   -2.0748    1.7581 H   0  0
    6.5087   -4.2438   -1.1187 H   0  0
   -5.8079    0.1355    1.6493 H   0  0
   -4.2379    0.5022    2.3450 H   0  0
   -5.0473    1.6654    1.3096 H   0  0
   -5.9841   -0.3280   -0.9543 H   0  0
   -5.2200    1.2068   -1.2646 H   0  0
   -4.5272   -0.2610   -1.9324 H   0  0
   -5.1282   -1.9717    0.6360 H   0  0
   -3.6858   -2.1275   -0.3398 H   0  0
   -3.5591   -1.8171    1.3930 H   0  0
    7.7592   -2.3591    0.3119 H   0  0
    7.3015   -3.4394    1.6005 H   0  0
   10.3952   -2.8645    0.1637 H   0  0
   12.0263   -4.8236   -0.2414 H   0  0
   10.7738   -7.1543   -0.2518 H   0  0
  1  2  2  0
  1  6  1  0
  1  8  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3 31  1  0
  4  5  1  0
  4  7  1  0
  5  6  2  0
  5 19  1  0
  6 32  1  0
  7 33  1  0
  8  9  1  0
  8 34  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 16  1  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 35  1  0
 14 15  1  0
 14 17  1  0
 15 16  2  0
 15 36  1  0
 16 23  1  0
 17 24  1  0
 17 37  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 24 25  1  0
 24 47  1  0
 24 48  1  0
 25 26  2  0
 25 29  1  0
 26 27  1  0
 26 49  1  0
 27 28  2  0
 27 50  1  0
 28 29  1  0
 28 51  1  0
M  END
> <Name>
ligand_208

> <OBJECTID>
9223372109872562187

> <activity>
1

> <MY_Bayesian>
16.2091102337724

> <MY_Bayesian#Enrichment>
2.06745666717796

> <MY_Bayesian#EstPGood>
0.999798519576215

> <MY_Bayesian#Prediction>
true

> <%TP>
0.74

> <%FP>
0

$$$$
ligand_124
  SciTegic09172218193D

 58 62  0  0  1  0            999 V2000
   25.9020  -17.4767    0.5787 S   0  0
   24.9689  -16.9901    1.6018 O   0  0
   26.6729  -18.7042    0.8102 O   0  0
   27.4453  -13.8264   -0.3049 C   0  0
   26.5629  -14.8791   -0.0692 C   0  0
   27.0546  -16.1404    0.2739 C   0  0
   28.4340  -16.3478    0.3742 C   0  0
   29.3284  -15.2937    0.1212 C   0  0
   28.8213  -14.0320   -0.2055 C   0  0
   30.7273  -15.4092    0.2097 N   0  0
   31.4869  -16.5222    0.1054 C   0  0
   32.8981  -16.2723    0.2665 C   0  0
   31.0669  -17.6580   -0.1178 O   0  0
   33.9025  -17.1457    0.7534 C   0  0
   35.0993  -16.6002    0.6506 N   0  0
   34.9290  -15.3957    0.0842 N   0  0
   33.6043  -15.1621   -0.1828 C   0  0
   33.7700  -18.5147    1.3446 C   0  0
   36.0302  -14.5490   -0.1801 C   0  0
   37.2690  -15.0805   -0.5478 C   0  0
   38.3428  -14.2387   -0.8095 C   0  0
   38.1896  -12.8624   -0.7069 C   0  0
   36.9618  -12.3262   -0.3421 C   0  0
   35.8850  -13.1642   -0.0798 C   0  0
   24.9950  -17.6622   -0.9376 N   0  0
   23.7075  -18.3900   -0.8324 C   0  0
   23.9141  -19.9142   -0.9413 C   0  0
   24.6245  -20.2206   -2.1427 O   0  0
   25.9126  -19.6076   -2.2329 C   0  0
   25.7851  -18.0721   -2.1262 C   0  0
   32.7602  -18.8044    2.2686 C   0  0
   32.6050  -20.0244    2.8363 N   0  0
   33.4819  -20.9934    2.4784 C   0  0
   34.5214  -20.7978    1.5713 C   0  0
   34.6643  -19.5357    0.9997 C   0  0
   27.0629  -12.8500   -0.5642 H   0  0
   25.4980  -14.7135   -0.1473 H   0  0
   28.7939  -17.3238    0.6604 H   0  0
   29.4899  -13.2035   -0.3919 H   0  0
   31.2209  -14.5390    0.3382 H   0  0
   33.2883  -14.2527   -0.6729 H   0  0
   37.4058  -16.1490   -0.6363 H   0  0
   39.2978  -14.6555   -1.0938 H   0  0
   39.0256  -12.2092   -0.9103 H   0  0
   36.8442  -11.2555   -0.2607 H   0  0
   34.9403  -12.7264    0.2088 H   0  0
   23.2176  -18.1180    0.1027 H   0  0
   23.0606  -18.0360   -1.6358 H   0  0
   24.4758  -20.2938   -0.0857 H   0  0
   22.9535  -20.4294   -0.9553 H   0  0
   26.5508  -20.0065   -1.4433 H   0  0
   26.3670  -19.8844   -3.1843 H   0  0
   25.2799  -17.6753   -3.0074 H   0  0
   26.7630  -17.5917   -2.0881 H   0  0
   32.0519  -18.0484    2.5747 H   0  0
   33.3385  -21.9582    2.9426 H   0  0
   35.1971  -21.6013    1.3183 H   0  0
   35.4609  -19.3541    0.2926 H   0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1 25  1  0
  4  5  2  0
  4  9  1  0
  4 36  1  0
  5  6  1  0
  5 37  1  0
  6  7  2  0
  7  8  1  0
  7 38  1  0
  8  9  2  0
  8 10  1  0
  9 39  1  0
 10 11  1  0
 10 40  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 17  2  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 16 17  1  0
 16 19  1  0
 17 41  1  0
 18 31  2  0
 18 35  1  0
 19 20  2  0
 19 24  1  0
 20 21  1  0
 20 42  1  0
 21 22  2  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 23 24  2  0
 23 45  1  0
 24 46  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 26 47  1  0
 26 48  1  0
 27 28  1  0
 27 49  1  0
 27 50  1  0
 28 29  1  0
 29 30  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
 31 32  1  0
 31 55  1  0
 32 33  2  0
 33 34  1  0
 33 56  1  0
 34 35  2  0
 34 57  1  0
 35 58  1  0
M  END
> <Name>
ligand_124

> <OBJECTID>
9223372522189422603

> <activity>
1

> <MY_Bayesian>
15.8546175334993

> <MY_Bayesian#Enrichment>
2.06737818100061

> <MY_Bayesian#EstPGood>
0.999760564553906

> <MY_Bayesian#Prediction>
true

> <%TP>
0.76

> <%FP>
0

$$$$
ligand_217
  SciTegic09172218193D

 52 55  0  0  1  0            999 V2000
    4.7961   -1.9090    0.5749 C   0  0
    7.3603    4.0848    3.9712 N   0  0
    6.1475   -1.4978    0.7999 C   0  0
    8.5115    3.6286    3.4971 C   0  0
    7.4212    5.3305    4.3663 C   0  0
    4.6160   -2.9808   -0.3455 C   0  0
    3.6497   -1.3394    1.1892 C   0  0
    8.9855    6.0778    4.1731 S   0  0
    7.1913   -2.0911    0.1682 N   0  0
    9.5462    4.5713    3.5165 C   0  0
    3.3132   -3.4422   -0.6178 C   0  0
    6.4184   -0.4340    1.6828 N   0  0
    2.3549   -1.8098    0.9074 C   0  0
    2.1935   -2.8765   -0.0082 C   0  0
    8.6204    2.2170    2.9993 C   0  0
    5.6668   -3.5770   -0.9746 N   0  0
    6.8983   -3.0986   -0.6830 C   0  0
    7.6013    0.2062    2.0954 C   0  0
    7.4918    1.5146    2.5639 C   0  0
    6.3435    6.0079    4.8932 O   0  0
    1.2355   -1.2538    1.5024 O   0  0
    1.0025   -3.4658   -0.4030 O   0  0
    9.8642    1.5807    2.9663 C   0  0
    9.9862    0.2727    2.5151 C   0  0
    8.8558   -0.4104    2.0848 C   0  0
   -0.2543   -3.0640    0.1279 C   0  0
    1.3572   -0.1794    2.4304 C   0  0
    6.5266    7.3631    5.2906 C   0  0
   -0.0448    0.2092    2.9076 C   0  0
   -1.3453   -3.9398   -0.4945 C   0  0
    3.8016   -0.5293    1.8848 H   0  0
   10.5681    4.4589    3.1864 H   0  0
    3.1871   -4.2562   -1.3177 H   0  0
    5.5831    0.0518    1.9706 H   0  0
    7.7326   -3.5694   -1.1828 H   0  0
    6.5235    1.9950    2.5816 H   0  0
   10.7521    2.0951    3.3035 H   0  0
   10.9512   -0.2124    2.5052 H   0  0
    8.9753   -1.4327    1.7629 H   0  0
   -0.2707   -3.1867    1.2120 H   0  0
   -0.4545   -2.0182   -0.1103 H   0  0
    1.9647   -0.4799    3.2858 H   0  0
    1.8347    0.6812    1.9586 H   0  0
    5.5866    7.7506    5.6830 H   0  0
    7.2734    7.4542    6.0810 H   0  0
    6.8149    7.9948    4.4489 H   0  0
   -0.0005    1.0311    3.6224 H   0  0
   -0.6696    0.5266    2.0722 H   0  0
   -0.5400   -0.6310    3.3953 H   0  0
   -2.3298   -3.6654   -0.1149 H   0  0
   -1.3642   -3.8319   -1.5794 H   0  0
   -1.1814   -4.9932   -0.2656 H   0  0
  1  3  1  0
  1  6  1  0
  1  7  2  0
  2  4  1  0
  2  5  2  0
  3  9  2  0
  3 12  1  0
  4 10  2  0
  4 15  1  0
  5  8  1  0
  5 20  1  0
  6 11  2  0
  6 16  1  0
  7 13  1  0
  7 31  1  0
  8 10  1  0
  9 17  1  0
 10 32  1  0
 11 14  1  0
 11 33  1  0
 12 18  1  0
 12 34  1  0
 13 14  2  0
 13 21  1  0
 14 22  1  0
 15 19  1  0
 15 23  2  0
 16 17  2  0
 17 35  1  0
 18 19  2  0
 18 25  1  0
 19 36  1  0
 20 28  1  0
 21 27  1  0
 22 26  1  0
 23 24  1  0
 23 37  1  0
 24 25  2  0
 24 38  1  0
 25 39  1  0
 26 30  1  0
 26 40  1  0
 26 41  1  0
 27 29  1  0
 27 42  1  0
 27 43  1  0
 28 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
 29 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 30 52  1  0
M  END
> <Name>
ligand_217

> <OBJECTID>
9223372217246744587

> <activity>
1

> <MY_Bayesian>
10.7621971909046

> <MY_Bayesian#Enrichment>
2.06247278459329

> <MY_Bayesian#EstPGood>
0.997388370667654

> <MY_Bayesian#Prediction>
true

> <%TP>
0.78

> <%FP>
0

$$$$
ligand_168
  SciTegic09172218193D

 73 77  0  0  1  0            999 V2000
    7.1630   -2.9881    1.3709 N   0  0
    8.2809   -2.2766    1.6569 C   0  0
    6.2256   -2.3154    0.4562 C   0  0  1  0  0  0
    6.9455   -1.0154    0.1895 C   0  0
    8.1439   -1.0151    0.8703 C   0  0
    5.8142   -3.1812   -0.7856 C   0  0  2  0  0  0
    2.4878   -3.9375   -7.8771 C   0  0
    6.9813   -3.8369   -1.5425 C   0  0
    1.5757   -5.3544   -7.1507 S   0  0  2  0  0  0
    2.4322   -2.5949   -7.4202 C   0  0
    3.0421   -2.6891   -3.5557 N   0  3  2  0  0  0
    7.9794   -3.0563   -2.1357 C   0  0
    9.0322   -3.6552   -2.8229 C   0  0
    4.8349   -2.4656   -1.7486 C   0  0
    9.2023   -2.5916    2.4101 O   0  0
    1.6777   -2.0397   -6.1669 C   0  0  2  0  0  0
    9.0814   -5.0494   -2.9291 C   0  0
    2.2874   -6.6338   -7.5951 O   0  0
    7.0330   -5.2286   -1.6680 C   0  0
    4.1414   -3.4191   -2.7441 C   0  0
    8.0815   -5.8324   -2.3552 C   0  0
    6.8412   -4.2602    2.0365 C   0  0
    2.5046   -1.0068   -5.3445 C   0  0
    1.0840   -3.0140   -5.1177 C   0  0
    2.1635   -3.7369   -4.2815 C   0  0
    3.6460   -1.6620   -4.5462 C   0  0
   10.2497   -2.6494   -3.5282 Cl  0  0
   10.3700   -5.8375   -3.7720 Cl  0  0
    6.5812    0.1055   -0.5530 C   0  0
    9.0195    0.0619    0.7968 C   0  0
    0.0764   -5.1715   -8.2261 C   0  0
    3.2473   -4.2664   -9.0010 C   0  0
    3.0851   -1.6392   -8.2135 C   0  0
    7.8737   -5.3887    1.8530 C   0  0
    7.4477    1.1901   -0.6376 C   0  0
    8.6675    1.1662    0.0300 C   0  0
    3.9216   -3.2985   -9.7223 C   0  0
    3.8252   -1.9772   -9.3352 C   0  0
    5.3268   -2.0842    1.0300 H   0  0
    5.2327   -3.9973   -0.3537 H   0  0
    7.9445   -1.9797   -2.0694 H   0  0
    5.3821   -1.7040   -2.3006 H   0  0
    4.0718   -1.9425   -1.1704 H   0  0
    0.8367   -1.5025   -6.6095 H   0  0
    6.2665   -5.8491   -1.2269 H   0  0
    3.6256   -4.2149   -2.2038 H   0  0
    4.8286   -3.8646   -3.4663 H   0  0
    8.1178   -6.9088   -2.4404 H   0  0
    6.7000   -4.0664    3.1008 H   0  0
    5.8748   -4.6123    1.6764 H   0  0
    2.9026   -0.1963   -5.9507 H   0  0
    1.8431   -0.4965   -4.6420 H   0  0
    0.4680   -2.4385   -4.4242 H   0  0
    0.3607   -3.6993   -5.5505 H   0  0
    2.8440   -4.3345   -4.8887 H   0  0
    1.7142   -4.3676   -3.5128 H   0  0
    4.1815   -0.9144   -3.9623 H   0  0
    4.3479   -2.1971   -5.1887 H   0  0
    5.6330    0.1565   -1.0657 H   0  0
    9.9597    0.0584    1.3294 H   0  0
   -0.6547   -5.9404   -7.9779 H   0  0
   -0.3846   -4.1948   -8.0794 H   0  0
    0.3445   -5.2790   -9.2773 H   0  0
    3.3023   -5.2883   -9.3469 H   0  0
    3.0269   -0.5883   -7.9807 H   0  0
    7.5009   -6.3204    2.2785 H   0  0
    8.0926   -5.5708    0.8026 H   0  0
    8.8156   -5.1631    2.3522 H   0  0
    7.1700    2.0568   -1.2194 H   0  0
    9.3359    2.0121   -0.0361 H   0  0
    4.4960   -3.5707  -10.5957 H   0  0
    4.3221   -1.2082   -9.9085 H   0  0
    2.4501   -2.1922   -2.9043 H   0  0
  1  2  1  0
  1  3  1  0
  1 22  1  0
  2  5  1  0
  2 15  2  0
  3  4  1  0
  3  6  1  0
  3 39  1  0
  4  5  2  0
  4 29  1  0
  5 30  1  0
  6  8  1  0
  6 14  1  0
  6 40  1  0
  7  9  1  0
  7 10  1  0
  7 32  2  0
  8 12  2  0
  8 19  1  0
  9 18  2  0
  9 31  1  0
 10 16  1  0
 10 33  2  0
 11 20  1  0
 11 25  1  0
 11 26  1  0
 11 73  1  0
 12 13  1  0
 12 41  1  0
 13 17  2  0
 13 27  1  0
 14 20  1  0
 14 42  1  0
 14 43  1  0
 16 23  1  0
 16 24  1  0
 16 44  1  0
 17 21  1  0
 17 28  1  0
 19 21  2  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 34  1  0
 22 49  1  0
 22 50  1  0
 23 26  1  0
 23 51  1  0
 23 52  1  0
 24 25  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 29 35  2  0
 29 59  1  0
 30 36  2  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 32 37  1  0
 32 64  1  0
 33 38  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 35 36  1  0
 35 69  1  0
 36 70  1  0
 37 38  2  0
 37 71  1  0
 38 72  1  0
M  CHG  1  11   1
M  END
> <Name>
ligand_168

> <OBJECTID>
9223372247311515659

> <activity>
1

> <MY_Bayesian>
10.4276486158585

> <MY_Bayesian#Enrichment>
2.06159338801998

> <MY_Bayesian#EstPGood>
0.996963104491061

> <MY_Bayesian#Prediction>
true

> <%TP>
0.8

> <%FP>
0

$$$$
ligand_198
  SciTegic09172218193D

 55 58  0  0  1  0            999 V2000
    3.9025    0.7860    1.1416 C   0  0
    5.0099    1.5957    1.5415 C   0  0
    9.4447    3.9958   -2.2422 N   0  0
   10.1041    3.7553   -1.1183 C   0  0
    6.2566    1.4525    0.9039 N   0  0
    2.6779    1.0194    1.8375 C   0  0
    3.9384   -0.2131    0.1295 C   0  0
    7.4804    2.1151    1.1093 C   0  0
   10.2005    4.4316   -3.2209 C   0  0
    4.9001    2.5359    2.5139 N   0  0
   11.8733    4.5813   -2.7975 S   0  0
   11.4737    4.0138   -1.2077 C   0  0
    1.5368    0.2599    1.5032 C   0  0
    9.3807    3.2516    0.0961 C   0  0
    2.7914   -0.9578   -0.1877 C   0  0
    1.5976   -0.7046    0.4996 C   0  0
    8.1604    2.5738   -0.0195 C   0  0
    2.5737    1.9574    2.8197 N   0  0
    3.6918    2.6647    3.1041 C   0  0
    8.0629    2.3018    2.3772 C   0  0
    9.9247    3.4616    1.3667 C   0  0
    9.2701    2.9887    2.4984 C   0  0
    2.7621   -1.9491   -1.1527 O   0  0
    0.4616   -1.4236    0.2194 O   0  0
    7.4902    1.8195    3.5294 O   0  0
    9.6566    4.7695   -4.5884 C   0  0
    3.9380   -2.2459   -1.8992 C   0  0
   -0.2630   -0.9613   -0.9143 C   0  0
    7.7001    0.4319    3.7556 C   0  0
   -1.4926   -1.8527   -1.1095 C   0  0
    3.6138   -3.3619   -2.8962 C   0  0
    6.2001    0.9449    0.0343 H   0  0
    4.8696   -0.3896   -0.3860 H   0  0
   12.2356    3.9001   -0.4511 H   0  0
    0.6103    0.4351    2.0309 H   0  0
    7.7303    2.4131   -0.9983 H   0  0
    3.6100    3.4107    3.8815 H   0  0
   10.8592    3.9895    1.4877 H   0  0
    9.7069    3.1427    3.4743 H   0  0
    9.8433    5.8125   -4.8440 H   0  0
   10.1216    4.1598   -5.3631 H   0  0
    8.5799    4.6109   -4.6604 H   0  0
    4.2810   -1.3613   -2.4388 H   0  0
    4.7405   -2.5696   -1.2341 H   0  0
   -0.5761    0.0744   -0.7674 H   0  0
    0.3574   -0.9902   -1.8121 H   0  0
    7.2561   -0.1816    2.9705 H   0  0
    7.2340    0.1469    4.6987 H   0  0
    8.7631    0.1953    3.8253 H   0  0
   -2.0782   -1.5275   -1.9696 H   0  0
   -1.2015   -2.8900   -1.2770 H   0  0
   -2.1414   -1.8239   -0.2337 H   0  0
    4.4898   -3.6209   -3.4913 H   0  0
    3.2817   -4.2637   -2.3812 H   0  0
    2.8225   -3.0576   -3.5819 H   0  0
  1  2  1  0
  1  6  1  0
  1  7  2  0
  2  5  1  0
  2 10  2  0
  3  4  1  0
  3  9  2  0
  4 12  2  0
  4 14  1  0
  5  8  1  0
  5 32  1  0
  6 13  2  0
  6 18  1  0
  7 15  1  0
  7 33  1  0
  8 17  2  0
  8 20  1  0
  9 11  1  0
  9 26  1  0
 10 19  1  0
 11 12  1  0
 12 34  1  0
 13 16  1  0
 13 35  1  0
 14 17  1  0
 14 21  2  0
 15 16  2  0
 15 23  1  0
 16 24  1  0
 17 36  1  0
 18 19  2  0
 19 37  1  0
 20 22  2  0
 20 25  1  0
 21 22  1  0
 21 38  1  0
 22 39  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 40  1  0
 26 41  1  0
 26 42  1  0
 27 31  1  0
 27 43  1  0
 27 44  1  0
 28 30  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
 29 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
M  END
> <Name>
ligand_198

> <OBJECTID>
9223372350390730763

> <activity>
1

> <MY_Bayesian>
8.30129445117958

> <MY_Bayesian#Enrichment>
2.05180879535135

> <MY_Bayesian#EstPGood>
0.992231386811047

> <MY_Bayesian#Prediction>
true

> <%TP>
0.82

> <%FP>
0

$$$$
ligand_271
  SciTegic09172218193D

 51 54  0  0  1  0            999 V2000
   12.5043   -7.6379    0.0071 C   0  0  2  0  0  0
   11.5690   -8.6369    0.7037 C   0  0  2  0  0  0
   12.8952   -8.5626    2.8741 C   0  0  1  0  0  0
   12.2860   -9.4952    1.7759 C   0  0  1  0  0  0
   13.6220   -9.3349    4.0408 C   0  0  1  0  0  0
   13.0139   -6.6546    1.0936 C   0  0
   13.7252   -7.3895    2.2595 C   0  0
   10.8345   -9.3197   -0.4417 C   0  0
   11.3536  -10.5385    2.4213 C   0  0
   12.6796  -10.4604    4.5603 C   0  0
   11.5344   -7.0826   -1.0401 C   0  0
   12.0827  -11.3707    3.4859 C   0  0
   10.5569   -8.1468   -1.3898 C   0  0
   13.7128   -8.2820   -0.7401 C   0  0
   14.9472   -9.9945    3.5726 C   0  0
   13.9298   -8.3390    5.2113 C   0  0
   11.5717   -5.8364   -1.5713 C   0  0
   12.4187  -10.6667    5.8729 C   0  0
   14.1838   -9.0019    6.5789 C   0  0
   10.6545   -5.1820   -2.5932 C   0  0
   13.0171   -9.9144    6.9644 C   0  0
   12.6204  -10.0225    8.1227 O   0  0
    9.6772   -8.0860   -2.2463 O   0  0
   10.8062   -8.0799    1.2604 H   0  0
   12.0320   -8.0767    3.3358 H   0  0
   13.0905  -10.0457    1.2886 H   0  0
   13.6891   -5.9171    0.6575 H   0  0
   12.1746   -6.0847    1.4966 H   0  0
   13.9656   -6.6554    3.0286 H   0  0
   14.6856   -7.7610    1.9050 H   0  0
   11.4522  -10.0712   -0.9332 H   0  0
    9.9065   -9.7897   -0.1160 H   0  0
   10.4897  -10.0441    2.8695 H   0  0
   10.9571  -11.2091    1.6579 H   0  0
   11.3932  -12.0967    3.9198 H   0  0
   12.8768  -11.9542    3.0192 H   0  0
   14.3004   -7.5195   -1.2529 H   0  0
   14.3951   -8.8069   -0.0734 H   0  0
   13.4027   -9.0019   -1.4980 H   0  0
   15.7019   -9.2514    3.3151 H   0  0
   15.3792  -10.6207    4.3543 H   0  0
   14.8120  -10.6272    2.6961 H   0  0
   14.7853   -7.7102    4.9612 H   0  0
   13.0954   -7.6451    5.3339 H   0  0
   12.3570   -5.1792   -1.2269 H   0  0
   11.7547  -11.4791    6.1308 H   0  0
   15.0875   -9.6105    6.5465 H   0  0
   14.3218   -8.2506    7.3571 H   0  0
   10.3356   -4.2084   -2.2211 H   0  0
   11.1956   -5.0229   -3.5259 H   0  0
    9.7542   -5.7481   -2.8171 H   0  0
  1  2  1  0
  1  6  1  0
  1 11  1  0
  1 14  1  0
  2  4  1  0
  2  8  1  0
  2 24  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  3 25  1  0
  4  9  1  0
  4 26  1  0
  5 10  1  0
  5 15  1  0
  5 16  1  0
  6  7  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 13  1  0
  8 31  1  0
  8 32  1  0
  9 12  1  0
  9 33  1  0
  9 34  1  0
 10 12  1  0
 10 18  2  0
 11 13  1  0
 11 17  2  0
 12 35  1  0
 12 36  1  0
 13 23  2  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 19  1  0
 16 43  1  0
 16 44  1  0
 17 20  1  0
 17 45  1  0
 18 21  1  0
 18 46  1  0
 19 21  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 22  2  0
M  END
> <Name>
ligand_271

> <OBJECTID>
9223372161412169739

> <activity>
1

> <MY_Bayesian>
5.18220054838878

> <MY_Bayesian#Enrichment>
2.00875571282359

> <MY_Bayesian#EstPGood>
0.971411405982525

> <MY_Bayesian#Prediction>
true

> <%TP>
0.84

> <%FP>
0

$$$$
ligand_145
  SciTegic09172218193D

 46 48  0  0  1  0            999 V2000
    1.5029   -0.3582    0.0561 C   0  0
    3.8592    0.0581    0.2600 C   0  0
    2.5414    0.5553    0.3027 C   0  0
    1.7475   -1.6659   -0.2263 N   0  0
    4.1147   -1.2465   -0.0482 N   0  0
    0.1663    0.0658    0.1008 N   0  0
   -0.9882   -0.7133   -0.0800 C   0  0
    4.9577    0.9189    0.4950 N   0  0
    3.0452   -2.0438   -0.2685 C   0  0
   -1.5864   -1.3593    1.0159 C   0  0
   -1.5571   -0.8526   -1.3579 C   0  0
   -2.7330   -2.1330    0.8290 C   0  0
   -2.7038   -1.6294   -1.5303 C   0  0
    5.5577   -0.1166    2.7389 C   0  0
    5.2132    1.1489    1.9242 C   0  0
   -3.2912   -2.2689   -0.4404 C   0  0
    5.3726   -0.0608    4.2375 C   0  0
    4.4297   -0.8854    3.3909 C   0  0
    2.2051    2.2289    0.6354 Cl  0  0
   -0.9345   -1.2271    2.6158 Cl  0  0
   -0.8687   -0.0818   -2.7484 Cl  0  0
   -4.7086   -3.2276   -0.6626 Cl  0  0
    6.1252    0.7242   -0.3760 C   0  0
    3.3352   -3.4953   -0.5906 C   0  0
    6.9947    1.9839   -0.5494 C   0  0
    8.1399    1.7746   -1.5491 C   0  0
    0.0215    1.0430    0.3082 H   0  0
   -3.1909   -2.6303    1.6719 H   0  0
   -3.1393   -1.7369   -2.5133 H   0  0
    6.4114   -0.6746    2.3526 H   0  0
    4.3423    1.6415    2.3587 H   0  0
    6.0168    1.8753    2.0381 H   0  0
    6.0925   -0.5786    4.8719 H   0  0
    4.9976    0.8558    4.6940 H   0  0
    3.4041   -0.5383    3.2593 H   0  0
    4.4993   -1.9726    3.4320 H   0  0
    5.7896    0.4026   -1.3640 H   0  0
    6.7387   -0.0869    0.0196 H   0  0
    3.8986   -3.9557    0.2213 H   0  0
    2.4202   -4.0712   -0.7363 H   0  0
    3.9293   -3.5671   -1.5019 H   0  0
    6.3730    2.8137   -0.8891 H   0  0
    7.4211    2.2879    0.4065 H   0  0
    8.7368    2.6812   -1.6528 H   0  0
    8.8069    0.9749   -1.2251 H   0  0
    7.7604    1.5143   -2.5378 H   0  0
  1  3  2  0
  1  4  1  0
  1  6  1  0
  2  3  1  0
  2  5  2  0
  2  8  1  0
  3 19  1  0
  4  9  2  0
  5  9  1  0
  6  7  1  0
  6 27  1  0
  7 10  2  0
  7 11  1  0
  8 15  1  0
  8 23  1  0
  9 24  1  0
 10 12  1  0
 10 20  1  0
 11 13  2  0
 11 21  1  0
 12 16  2  0
 12 28  1  0
 13 16  1  0
 13 29  1  0
 14 15  1  0
 14 17  1  0
 14 18  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 22  1  0
 17 18  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 23 25  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
 25 26  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  END
> <Name>
ligand_145

> <OBJECTID>
9223372401930338315

> <activity>
1

> <MY_Bayesian>
0.611674188851685

> <MY_Bayesian#Enrichment>
1.73687126699613

> <MY_Bayesian#EstPGood>
0.839931181632702

> <MY_Bayesian#Prediction>
true

> <%TP>
0.86

> <%FP>
0

$$$$
ligand_3
  SciTegic09172218193D

 46 49  0  0  1  0            999 V2000
    4.0875    2.3857    2.7502 S   0  0
    7.2082    6.4559   -1.6801 O   0  0
   -1.2305   -2.7646    2.1685 O   0  0
    6.2833    2.9678    0.8930 O   0  0
    4.4505    4.3302    0.7756 N   0  5
    8.2928    6.1720   -0.8560 N   0  0
    1.6933    3.2493    2.7492 N   0  0
    2.3668    4.0041    1.7980 N   0  0
    6.5144    4.9667   -0.1640 C   0  0
    7.8739    5.2957    0.0345 C   0  0
    1.9508    1.4053    4.4028 C   0  0
    1.0759    0.3021    3.8228 C   0  0
    8.8269    4.8095    1.0841 C   0  0
    6.1452    5.7210   -1.2749 C   0  0
    2.4537    2.3626    3.3424 C   0  0
    5.7128    4.0104    0.5644 C   0  0
    1.6625   -0.7534    3.1223 C   0  0
   -0.3108    0.3498    3.9773 C   0  0
    3.6322    3.6889    1.6528 C   0  0
   10.1310    4.4463    0.7447 C   0  0
    8.4315    4.7247    2.4193 C   0  0
    4.8850    5.8872   -2.0960 C   0  0
    0.8646   -1.7593    2.5845 C   0  0
   -1.1074   -0.6573    3.4386 C   0  0
   -0.5220   -1.7231    2.7363 C   0  0
   11.0169    3.9995    1.7174 C   0  0
    9.3164    4.2772    3.3922 C   0  0
   10.6095    3.9137    3.0417 C   0  0
   -2.6491   -2.7839    2.2845 C   0  0
    2.7882    0.9446    4.9286 H   0  0
    1.3889    1.9574    5.1580 H   0  0
    2.7344   -0.7930    2.9922 H   0  0
   -0.7740    1.1669    4.5111 H   0  0
   10.4618    4.5065   -0.2822 H   0  0
    7.4302    5.0072    2.7108 H   0  0
    4.1390    5.1247   -1.8737 H   0  0
    4.4184    6.8555   -1.9153 H   0  0
    5.0923    5.8226   -3.1642 H   0  0
    1.3253   -2.5731    2.0438 H   0  0
   -2.1761   -0.5930    3.5744 H   0  0
   12.0229    3.7184    1.4427 H   0  0
    8.9976    4.2128    4.4221 H   0  0
   11.2975    3.5657    3.7981 H   0  0
   -3.0387   -3.6690    1.7817 H   0  0
   -2.9650   -2.8322    3.3277 H   0  0
   -3.1015   -1.9109    1.8116 H   0  0
  1 15  1  0
  1 19  1  0
  2  6  1  0
  2 14  1  0
  3 25  1  0
  3 29  1  0
  4 16  2  0
  5 16  1  0
  5 19  1  0
  6 10  2  0
  7  8  1  0
  7 15  2  0
  8 19  2  0
  9 10  1  0
  9 14  2  0
  9 16  1  0
 10 13  1  0
 11 12  1  0
 11 15  1  0
 11 30  1  0
 11 31  1  0
 12 17  2  0
 12 18  1  0
 13 20  2  0
 13 21  1  0
 14 22  1  0
 17 23  1  0
 17 32  1  0
 18 24  2  0
 18 33  1  0
 20 26  1  0
 20 34  1  0
 21 27  2  0
 21 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
 23 25  2  0
 23 39  1  0
 24 25  1  0
 24 40  1  0
 26 28  2  0
 26 41  1  0
 27 28  1  0
 27 42  1  0
 28 43  1  0
 29 44  1  0
 29 45  1  0
 29 46  1  0
M  CHG  1   5  -1
M  END
> <Name>
ligand_3

> <OBJECTID>
9223372264491384843

> <activity>
1

> <MY_Bayesian>
-0.11129116764024

> <MY_Bayesian#Enrichment>
1.65126022633018

> <MY_Bayesian#EstPGood>
0.798530656496651

> <MY_Bayesian#Prediction>
true

> <%TP>
0.88

> <%FP>
0

$$$$
ligand_84
  SciTegic09172218193D

136142  0  0  1  0            999 V2000
   -3.9243    8.8640   -2.8834 C   0  0  2  0  0  0
   -4.0661   10.2574   -2.7485 O   0  0
   -4.5540   10.9288   -3.9175 C   0  0  2  0  0  0
   -3.6182   10.7002   -5.1327 C   0  0  1  0  0  0
   -3.3541    9.1899   -5.3344 C   0  0  2  0  0  0
   -2.9303    8.5462   -4.0019 C   0  0
   -4.7197   12.4140   -3.5527 C   0  0
   -4.1665   11.2926   -6.2968 O   0  0
   -2.3009    8.9355   -6.2647 O   0  0
   -2.6936    8.7625   -7.6207 C   0  0
   -5.1237    8.1993   -3.1723 O   0  0
   -6.2339    8.3616   -2.2797 C   0  0  2  0  0  0
   -6.0922    7.5397   -0.9742 C   0  0  2  0  0  0
   -7.4313    7.5050   -0.2027 C   0  0
   -8.5912    7.0842   -1.1038 C   0  0  1  0  0  0
   -8.6621    7.9359   -2.2196 O   0  0
   -7.4982    7.9112   -3.0545 C   0  0  1  0  0  0
   -7.7966    8.7858   -4.2827 C   0  0
   -5.0711    8.0994   -0.1497 O   0  0
   -4.5733    7.2545    0.8807 C   0  0
   -8.4034    5.7376   -1.4446 O   0  0
   -9.4326    5.1086   -2.2172 C   0  0  1  0  0  0
   -8.8959    3.7579   -2.7796 C   0  0  2  0  0  0
   -8.4125    2.7963   -1.6962 C   0  0
  -11.9150    5.3742   -1.9617 C   0  0
  -10.7434    4.9608   -1.4306 C   0  0
  -10.6282    4.3381   -0.0409 C   0  0
  -13.3085    5.1375   -1.3935 C   0  0
  -14.1200    4.0968   -2.1964 C   0  0  2  0  0  0
  -13.3398    2.7827   -2.4256 C   0  0
  -14.0936    1.8254   -3.3602 C   0  0  1  0  0  0
  -14.5795    2.5795   -4.6114 C   0  0
  -15.3387    3.8687   -4.2572 C   0  0  1  0  0  0
  -14.5096    4.6783   -3.4483 O   0  0
  -17.8464    5.4076   -4.3884 C   0  0  1  0  0  0
  -16.6110    5.8696   -5.1780 C   0  0
  -15.6990    4.6799   -5.5144 C   0  0
  -16.5271    3.4935   -3.5920 O   0  0
  -17.3779    4.5716   -3.1636 C   0  0  2  0  0  0
  -18.5129    3.9707   -2.2822 C   0  0  2  0  0  0
  -18.7382    6.6093   -4.0161 C   0  0
  -13.2620    0.7539   -3.8055 O   0  0
  -12.8308   -0.2304   -2.9846 C   0  0
  -11.9156   -1.2237   -3.7278 C   0  0  1  0  0  0
  -13.0986   -0.3378   -1.7862 O   0  0
  -10.6135   -1.6381   -2.9523 C   0  0  2  0  0  0
  -10.9388   -2.6966   -1.8865 C   0  0  1  0  0  0
  -11.5286   -4.0152   -2.4553 C   0  0  1  0  0  0
  -12.5857   -3.7087   -3.5297 C   0  0
  -12.7519   -2.4708   -4.0606 C   0  0
  -13.4648   -4.8707   -3.9654 C   0  0
  -10.5247   -4.8643   -2.9841 O   0  0
   -9.6956   -2.8215   -1.2261 O   0  0
   -9.2656   -1.4877   -0.9840 C   0  0
   -9.8146   -0.6320   -2.1279 C   0  0
   -9.7794   -2.1618   -3.9784 O   0  0
   -9.5923    0.6793   -2.3608 C   0  0
   -8.7306    1.4978   -1.5177 C   0  0
   -7.7930    3.9879   -3.8304 C   0  0
  -17.9318    3.3300   -0.9946 C   0  0
  -18.9775    2.9436    0.0647 C   0  0
  -19.4166    2.9869   -3.0610 C   0  0
   -3.5436    8.5358   -1.9174 H   0  0
   -5.5446   10.5400   -4.1552 H   0  0
   -2.6669   11.2005   -4.9437 H   0  0
   -4.2640    8.6871   -5.6731 H   0  0
   -1.9517    8.9186   -3.6946 H   0  0
   -2.8438    7.4632   -4.1000 H   0  0
   -5.1476   12.9833   -4.3782 H   0  0
   -5.3834   12.5324   -2.6957 H   0  0
   -3.7622   12.8677   -3.2949 H   0  0
   -3.5483   11.1644   -7.0203 H   0  0
   -1.8125    8.5458   -8.2245 H   0  0
   -3.3823    7.9234   -7.7294 H   0  0
   -3.1624    9.6545   -8.0341 H   0  0
   -6.3397    9.4205   -2.0355 H   0  0
   -5.7927    6.5246   -1.2461 H   0  0
   -7.3921    6.8184    0.6431 H   0  0
   -7.6603    8.4940    0.1967 H   0  0
   -9.5551    7.2087   -0.6066 H   0  0
   -7.3445    6.8935   -3.4168 H   0  0
   -8.6930    8.4396   -4.7979 H   0  0
   -7.9596    9.8260   -3.9991 H   0  0
   -6.9770    8.7573   -5.0013 H   0  0
   -3.7625    7.7637    1.4012 H   0  0
   -5.3376    7.0155    1.6201 H   0  0
   -4.1731    6.3242    0.4751 H   0  0
   -9.6356    5.7437   -3.0831 H   0  0
   -9.7244    3.2874   -3.3091 H   0  0
   -7.7316    3.2381   -0.9822 H   0  0
  -11.9111    5.8227   -2.9454 H   0  0
  -11.3796    4.7157    0.6504 H   0  0
  -10.7361    3.2553   -0.1032 H   0  0
   -9.6611    4.5553    0.4127 H   0  0
  -13.2603    4.8036   -0.3592 H   0  0
  -13.8399    6.0895   -1.3706 H   0  0
  -15.0171    3.8733   -1.6176 H   0  0
  -12.3680    2.9887   -2.8747 H   0  0
  -13.1393    2.3043   -1.4667 H   0  0
  -14.9521    1.3938   -2.8415 H   0  0
  -13.7279    2.8532   -5.2371 H   0  0
  -15.2279    1.9415   -5.2137 H   0  0
  -18.4233    4.7614   -5.0509 H   0  0
  -16.9125    6.3719   -6.0984 H   0  0
  -16.0501    6.6051   -4.5982 H   0  0
  -14.7802    5.0219   -5.9931 H   0  0
  -16.2012    4.0161   -6.2201 H   0  0
  -16.7986    5.2377   -2.5204 H   0  0
  -19.1428    4.7970   -1.9521 H   0  0
  -19.6826    6.2906   -3.5756 H   0  0
  -18.2423    7.2697   -3.3035 H   0  0
  -18.9869    7.2024   -4.8970 H   0  0
  -11.6190   -0.7486   -4.6647 H   0  0
  -11.6653   -2.3104   -1.1671 H   0  0
  -11.9917   -4.5681   -1.6368 H   0  0
  -13.5271   -2.3537   -4.8051 H   0  0
  -14.2142   -4.5674   -4.6979 H   0  0
  -12.8597   -5.6575   -4.4161 H   0  0
  -13.9895   -5.2904   -3.1068 H   0  0
  -10.9269   -5.7048   -3.2135 H   0  0
   -9.6601   -1.1508   -0.0237 H   0  0
   -8.1779   -1.4583   -0.9145 H   0  0
   -9.1150   -2.7150   -3.5595 H   0  0
  -10.0474    1.1165   -3.2369 H   0  0
   -8.2690    1.0188   -0.6662 H   0  0
   -6.9087    4.4491   -3.3884 H   0  0
   -7.4804    3.0473   -4.2859 H   0  0
   -8.1379    4.6378   -4.6354 H   0  0
  -17.3373    2.4516   -1.2511 H   0  0
  -17.2378    4.0311   -0.5287 H   0  0
  -18.4915    2.5842    0.9722 H   0  0
  -19.5976    3.7972    0.3401 H   0  0
  -19.6348    2.1476   -0.2845 H   0  0
  -20.2341    2.6144   -2.4446 H   0  0
  -19.8799    3.4606   -3.9258 H   0  0
  -18.8530    2.1241   -3.4177 H   0  0
  1  2  1  0
  1  6  1  0
  1 11  1  0
  1 63  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  3 64  1  0
  4  5  1  0
  4  8  1  0
  4 65  1  0
  5  6  1  0
  5  9  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  0
  7 70  1  0
  7 71  1  0
  8 72  1  0
  9 10  1  0
 10 73  1  0
 10 74  1  0
 10 75  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 12 76  1  0
 13 14  1  0
 13 19  1  0
 13 77  1  0
 14 15  1  0
 14 78  1  0
 14 79  1  0
 15 16  1  0
 15 21  1  0
 15 80  1  0
 16 17  1  0
 17 18  1  0
 17 81  1  0
 18 82  1  0
 18 83  1  0
 18 84  1  0
 19 20  1  0
 20 85  1  0
 20 86  1  0
 20 87  1  0
 21 22  1  0
 22 23  1  0
 22 26  1  0
 22 88  1  0
 23 24  1  0
 23 59  1  0
 23 89  1  0
 24 58  2  0
 24 90  1  0
 25 26  2  0
 25 28  1  0
 25 91  1  0
 26 27  1  0
 27 92  1  0
 27 93  1  0
 27 94  1  0
 28 29  1  0
 28 95  1  0
 28 96  1  0
 29 30  1  0
 29 34  1  0
 29 97  1  0
 30 31  1  0
 30 98  1  0
 30 99  1  0
 31 32  1  0
 31 42  1  0
 31100  1  0
 32 33  1  0
 32101  1  0
 32102  1  0
 33 34  1  0
 33 37  1  0
 33 38  1  0
 35 36  1  0
 35 39  1  0
 35 41  1  0
 35103  1  0
 36 37  1  0
 36104  1  0
 36105  1  0
 37106  1  0
 37107  1  0
 38 39  1  0
 39 40  1  0
 39108  1  0
 40 60  1  0
 40 62  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 41112  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 44 50  1  0
 44113  1  0
 46 47  1  0
 46 55  1  0
 46 56  1  0
 47 48  1  0
 47 53  1  0
 47114  1  0
 48 49  1  0
 48 52  1  0
 48115  1  0
 49 50  2  0
 49 51  1  0
 50116  1  0
 51117  1  0
 51118  1  0
 51119  1  0
 52120  1  0
 53 54  1  0
 54 55  1  0
 54121  1  0
 54122  1  0
 55 57  2  0
 56123  1  0
 57 58  1  0
 57124  1  0
 58125  1  0
 59126  1  0
 59127  1  0
 59128  1  0
 60 61  1  0
 60129  1  0
 60130  1  0
 61131  1  0
 61132  1  0
 61133  1  0
 62134  1  0
 62135  1  0
 62136  1  0
M  END
> <Name>
ligand_84

> <OBJECTID>
9223372127052431371

> <activity>
1

> <MY_Bayesian>
-2.31233351673946

> <MY_Bayesian#Enrichment>
1.30799943229892

> <MY_Bayesian#EstPGood>
0.632533642315232

> <MY_Bayesian#Prediction>
true

> <%TP>
0.9

> <%FP>
0

$$$$
ligand_175
  SciTegic09172218193D

 47 50  0  0  1  0            999 V2000
    2.9476   -2.3083   -1.7939 C   0  0
    2.5039   -3.5433   -1.0145 C   0  0
    2.8298   -4.7829   -1.5717 C   0  0
    2.4698   -5.9753   -0.9612 C   0  0
    1.7679   -5.9443    0.2324 C   0  0
    1.4295   -4.7236    0.8181 C   0  0
    0.6570   -4.7652    2.1364 C   0  0
    1.7935   -3.5014    0.2118 C   0  0
    1.4078   -2.3218    0.8913 N   0  0
    1.6033   -1.0034    0.5578 C   0  0
    0.6868   -0.0808    0.0387 C   0  0
    1.3512    1.1139   -0.1164 N   0  3
    2.6240    1.0196    0.3295 C   0  0
    3.6643    1.9545    0.4025 C   0  0
    4.8766    1.5619    0.9583 C   0  0
    5.0501    0.2725    1.4421 C   0  0
    4.0156   -0.6625    1.3711 C   0  0
    4.2454   -2.0581    1.9352 C   0  0
    2.8018   -0.3083    0.7997 N   0  0
   -0.7603   -0.2185   -0.3219 C   0  0
   -1.2263   -1.2852   -1.0994 C   0  0
   -0.3731   -2.2157   -1.5826 F   0  0
   -2.5777   -1.4015   -1.4120 C   0  0
   -3.4922   -0.4593   -0.9610 C   0  0
   -3.0412    0.6054   -0.1928 C   0  0
   -1.6916    0.7274    0.1252 C   0  0
   -1.2974    1.7760    0.8859 F   0  0
    2.1178   -1.6254   -1.9685 H   0  0
    3.7409   -1.7832   -1.2645 H   0  0
    3.3430   -2.5667   -2.7771 H   0  0
    3.3738   -4.8317   -2.5041 H   0  0
    2.7325   -6.9202   -1.4141 H   0  0
    1.4884   -6.8768    0.7014 H   0  0
    1.2147   -4.2545    2.9223 H   0  0
   -0.3115   -4.2760    2.0261 H   0  0
    0.4721   -5.7851    2.4766 H   0  0
    0.6935   -2.5319    1.5733 H   0  0
    3.5319    2.9648    0.0432 H   0  0
    5.6901    2.2702    1.0249 H   0  0
    6.0005    0.0019    1.8797 H   0  0
    3.4647   -2.3249    2.6478 H   0  0
    4.2665   -2.7985    1.1371 H   0  0
    5.1976   -2.1285    2.4623 H   0  0
   -2.9179   -2.2306   -2.0152 H   0  0
   -4.5402   -0.5524   -1.2063 H   0  0
   -3.7447    1.3437    0.1635 H   0  0
    0.9230    1.9522   -0.4826 H   0  0
  1  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  3 31  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  1  0
  6  8  2  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8  9  1  0
  9 10  1  0
  9 37  1  0
 10 11  2  0
 10 19  1  0
 11 12  1  0
 11 20  1  0
 12 13  2  0
 12 47  1  0
 13 14  1  0
 13 19  1  0
 14 15  2  0
 14 38  1  0
 15 16  1  0
 15 39  1  0
 16 17  2  0
 16 40  1  0
 17 18  1  0
 17 19  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 20 21  2  0
 20 26  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 44  1  0
 24 25  1  0
 24 45  1  0
 25 26  2  0
 25 46  1  0
 26 27  1  0
M  CHG  1  12   1
M  END
> <Name>
ligand_175

> <OBJECTID>
9223372513599488011

> <activity>
1

> <MY_Bayesian>
-2.77664797134782

> <MY_Bayesian#Enrichment>
1.22358247630544

> <MY_Bayesian#EstPGood>
0.591710562939828

> <MY_Bayesian#Prediction>
true

> <%TP>
0.92

> <%FP>
0

$$$$
ligand_472
  SciTegic09172218193D

 23 22  0  0  1  0            999 V2000
    7.4780   24.5066   58.9283 C   0  0
    6.6622   25.8685   54.6305 N   0  5
    7.5922   26.0222   55.5774 C   0  0
    6.9719   26.1456   53.3791 C   0  0
    8.1620   24.7294   60.2876 C   0  0
    7.8210   25.6450   57.9582 C   0  0
    7.1313   25.4845   56.7228 O   0  0
    8.7062   26.5582   55.5516 O   0  0
    5.7589   26.3375   52.4519 C   0  0
    6.1561   24.4123   59.0887 F   0  0
    7.9022   23.3627   58.3995 F   0  0
    8.1008   26.2274   52.8744 O   0  0
    7.8381   25.8914   60.8487 F   0  0
    7.9064   23.7599   61.1630 F   0  0
    7.1098   26.1605   49.8832 Br  0  0
    6.0130   27.1879   51.1945 C   0  0
    9.2456   24.7457   60.1658 H   0  0
    8.9025   25.6852   57.8160 H   0  0
    7.5221   26.5959   58.3831 H   0  0
    4.9409   26.7889   53.0160 H   0  0
    5.3981   25.3580   52.1502 H   0  0
    5.0768   27.4557   50.7038 H   0  0
    6.5474   28.1100   51.4266 H   0  0
  1  5  1  0
  1  6  1  0
  1 10  1  0
  1 11  1  0
  2  3  1  0
  2  4  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 12  2  0
  5 13  1  0
  5 14  1  0
  5 17  1  0
  6  7  1  0
  6 18  1  0
  6 19  1  0
  9 16  1  0
  9 20  1  0
  9 21  1  0
 15 16  1  0
 16 22  1  0
 16 23  1  0
M  CHG  1   2  -1
M  END
> <Name>
ligand_472

> <OBJECTID>
9223372367570599947

> <activity>
0

> <MY_Bayesian>
-7.43708042887277

> <MY_Bayesian#Enrichment>
0.44949174890189

> <MY_Bayesian#EstPGood>
0.217369095202008

> <MY_Bayesian#Prediction>
false

> <%TP>
0.92

> <%FP>
1.5625e-002

$$$$
ligand_147
  SciTegic09172218193D

 50 53  0  0  1  0            999 V2000
   13.3990  -15.0366   -4.6288 Cl  0  0
   11.5426  -22.7880    1.2140 O   0  0
    9.8818  -21.2569    0.8985 O   0  0
   11.9684  -20.6011    1.7445 N   0  0
   17.0043  -18.5204    1.1273 N   0  0
   13.9850  -18.8042    1.0070 C   0  0
   14.2687  -19.7506    2.1819 C   0  0
   12.5122  -18.3474    0.9840 C   0  0
   14.8845  -18.4755    0.0380 C   0  0
   13.3466  -20.9974    2.1117 C   0  0
   11.5753  -19.1918    1.8889 C   0  0
   14.4940  -17.6255   -1.1073 C   0  0
   16.2978  -18.9302    0.0393 C   0  0
   14.4195  -18.1950   -2.3873 C   0  0
   14.7068  -19.6835   -2.5396 C   0  0
   16.1787  -20.0805   -2.3039 C   0  0
   16.9070  -19.6433   -1.0217 C   0  0
   14.2352  -16.2639   -0.9222 C   0  0
   11.0328  -21.5282    1.2528 C   0  0
   14.0805  -17.3812   -3.4700 C   0  0
   18.2638  -19.9650   -0.8924 C   0  0
   13.8942  -15.4644   -2.0077 C   0  0
   13.8188  -16.0264   -3.2788 C   0  0
   18.9818  -19.5721    0.2310 C   0  0
   18.3128  -18.8495    1.2101 C   0  0
   10.7612  -23.8807    0.7483 C   0  0
   11.5942  -25.1642    0.8141 C   0  0
   15.3007  -20.0924    2.2324 H   0  0
   14.0956  -19.2104    3.1138 H   0  0
   12.4456  -17.3021    1.2865 H   0  0
   12.1370  -18.3887   -0.0398 H   0  0
   13.3470  -21.5232    3.0672 H   0  0
   13.7423  -21.6999    1.3764 H   0  0
   10.5294  -18.9968    1.6465 H   0  0
   11.7051  -18.9013    2.9322 H   0  0
   14.0606  -20.2420   -1.8600 H   0  0
   14.4039  -20.0086   -3.5361 H   0  0
   16.2516  -21.1674   -2.3646 H   0  0
   16.7630  -19.7086   -3.1472 H   0  0
   14.3030  -15.8253    0.0630 H   0  0
   14.0181  -17.8016   -4.4632 H   0  0
   18.7671  -20.5164   -1.6736 H   0  0
   13.6938  -14.4129   -1.8631 H   0  0
   20.0293  -19.8138    0.3350 H   0  0
   18.8337  -18.5151    2.0954 H   0  0
    9.8639  -23.9849    1.3605 H   0  0
   10.4373  -23.6971   -0.2775 H   0  0
   11.0167  -26.0188    0.4615 H   0  0
   12.4871  -25.0869    0.1930 H   0  0
   11.9120  -25.3760    1.8355 H   0  0
  1 23  1  0
  2 19  1  0
  2 26  1  0
  3 19  2  0
  4 10  1  0
  4 11  1  0
  4 19  1  0
  5 13  2  0
  5 25  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  7 28  1  0
  7 29  1  0
  8 11  1  0
  8 30  1  0
  8 31  1  0
  9 12  1  0
  9 13  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 14  2  0
 12 18  1  0
 13 17  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 36  1  0
 15 37  1  0
 16 17  1  0
 16 38  1  0
 16 39  1  0
 17 21  2  0
 18 22  2  0
 18 40  1  0
 20 23  2  0
 20 41  1  0
 21 24  1  0
 21 42  1  0
 22 23  1  0
 22 43  1  0
 24 25  2  0
 24 44  1  0
 25 45  1  0
 26 27  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END
> <Name>
ligand_147

> <OBJECTID>
9223372049743020043

> <activity>
1

> <MY_Bayesian>
-8.24154338596599

> <MY_Bayesian#Enrichment>
0.361323510151511

> <MY_Bayesian#EstPGood>
0.174731938169549

> <MY_Bayesian#Prediction>
false

> <%TP>
0.94

> <%FP>
1.5625e-002

$$$$
ligand_364
  SciTegic09172218193D

 59 61  0  0  1  0            999 V2000
    4.8357   28.9785   51.9334 C   0  0  2  0  0  0
    5.1647   28.8327   50.4491 C   0  0
    4.6423   30.5135   52.0049 C   0  0  2  0  0  0
    5.8636   28.3573   52.8963 C   0  0
    3.8614   30.7275   50.6650 C   0  0
    4.5553   29.8462   49.7748 O   0  0
    5.9618   31.3715   52.2560 C   0  0  2  0  0  0
    5.6920   32.7618   52.8807 C   0  0
    5.3765   27.4988   53.8071 N   0  0
    5.1133   32.8915   54.2579 C   0  0
    5.9032   28.0256   49.8886 O   0  0
    7.0585   28.6405   52.8320 O   0  0
    5.9057   33.7557   52.2054 O   0  0
    5.5056   32.0667   55.3202 C   0  0
    4.2593   33.9698   54.5217 C   0  0
    4.1353   33.3519   56.8433 C   0  0
    3.8686   32.1555   50.0807 C   0  0
    2.3831   30.2505   50.7087 C   0  0
    6.1603   26.8484   54.8494 C   0  0
    3.7176   34.1570   55.7905 C   0  0
    5.0402   32.3256   56.6110 C   0  0
    7.0132   31.3327   51.0740 C   0  0
    3.5060   33.6773   58.6150 Br  0  0
    5.2827   25.9949   55.7908 C   0  0
    7.3636   26.0169   54.3462 C   0  0
    8.0759   32.4364   50.9194 C   0  0
    8.2041   25.5066   55.5157 C   0  0
    6.0907   25.3705   56.9445 C   0  0
    7.3541   24.6403   56.4594 C   0  0
    3.9001   28.4506   52.1143 H   0  0
    3.9551   30.7241   52.8264 H   0  0
    6.4757   30.9002   53.0838 H   0  0
    4.3864   27.3047   53.8104 H   0  0
    6.2113   31.2616   55.1758 H   0  0
    3.9658   34.6486   53.7360 H   0  0
    3.3589   32.1747   49.1156 H   0  0
    4.8584   32.5666   49.9103 H   0  0
    3.3438   32.8420   50.7452 H   0  0
    1.8853   30.4061   49.7484 H   0  0
    1.8292   30.8075   51.4573 H   0  0
    2.2621   29.1932   50.9387 H   0  0
    6.5637   27.6744   55.4394 H   0  0
    3.0109   34.9577   55.9638 H   0  0
    5.3884   31.7582   57.4547 H   0  0
    7.5492   30.3869   51.1269 H   0  0
    6.5213   31.2962   50.1082 H   0  0
    4.4759   26.6016   56.2052 H   0  0
    4.7994   25.2014   55.2174 H   0  0
    8.0156   26.5988   53.6983 H   0  0
    7.0077   25.1819   53.7392 H   0  0
    8.7066   32.2090   50.0646 H   0  0
    8.7063   32.5552   51.7945 H   0  0
    7.6416   33.4004   50.6839 H   0  0
    9.0269   24.9444   55.0880 H   0  0
    8.6449   26.3416   56.0628 H   0  0
    5.4564   24.6971   57.5226 H   0  0
    6.4064   26.1568   57.6291 H   0  0
    7.9076   24.3101   57.3340 H   0  0
    7.1027   23.7417   55.9114 H   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1 30  1  0
  2  6  1  0
  2 11  2  0
  3  5  1  0
  3  7  1  0
  3 31  1  0
  4  9  1  0
  4 12  2  0
  5  6  1  0
  5 17  1  0
  5 18  1  0
  7  8  1  0
  7 22  1  0
  7 32  1  0
  8 10  1  0
  8 13  2  0
  9 19  1  0
  9 33  1  0
 10 14  2  0
 10 15  1  0
 14 21  1  0
 14 34  1  0
 15 20  2  0
 15 35  1  0
 16 20  1  0
 16 21  2  0
 16 23  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 24  1  0
 19 25  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 26  1  0
 22 45  1  0
 22 46  1  0
 24 28  1  0
 24 47  1  0
 24 48  1  0
 25 27  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 29  1  0
 27 54  1  0
 27 55  1  0
 28 29  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
M  END
> <Name>
ligand_364

> <OBJECTID>
9223372195771908107

> <activity>
0

> <MY_Bayesian>
-8.71693424540697

> <MY_Bayesian#Enrichment>
0.316475613705414

> <MY_Bayesian#EstPGood>
0.153044005752509

> <MY_Bayesian#Prediction>
false

> <%TP>
0.94

> <%FP>
3.125e-002

$$$$
ligand_303
  SciTegic09172218193D

 42 44  0  0  1  0            999 V2000
    4.8015   28.9578   50.8579 N   0  0
    5.6581   29.5888   51.6794 N   0  0
    4.1516   29.8229   50.0027 C   0  0
    4.6665   31.0642   50.3332 C   0  0
    5.5942   30.8612   51.3577 C   0  0
    4.5877   27.5121   51.0001 C   0  0
    6.1106   25.2139   56.8782 C   0  0
    7.4445   25.5997   57.2039 C   0  0
    5.6162   25.4893   55.5810 C   0  0
    7.9460   25.3077   58.4921 C   0  0
    5.8687   26.6324   50.9861 C   0  0  2  0  0  0
    5.3249   24.5579   57.8609 C   0  0
    8.2324   26.2557   56.2316 C   0  0
    6.4202   26.0985   54.6214 C   0  0
    5.8621   26.2660   53.3717 O   0  0
    7.1627   24.6221   59.4117 C   0  0
    6.6959   26.6611   52.2848 C   0  0
    7.7196   26.4955   54.9612 C   0  0
    5.8577   24.2593   59.1099 C   0  0
    7.9060   24.1581   61.0880 Br  0  0
    6.7061   26.9508   49.8880 O   0  0
    3.1111   29.3993   48.9853 C   0  0
    6.4488   31.8774   52.0739 C   0  0
    4.4018   32.0116   49.8879 H   0  0
    4.0245   27.3548   51.9202 H   0  0
    3.9299   27.1861   50.1974 H   0  0
    4.6078   25.2021   55.3232 H   0  0
    8.9584   25.5862   58.7487 H   0  0
    5.5496   25.5992   50.8330 H   0  0
    4.3057   24.2838   57.6342 H   0  0
    9.2398   26.5579   56.4800 H   0  0
    7.5286   25.9590   52.1966 H   0  0
    7.1165   27.6517   52.4632 H   0  0
    8.3488   26.9988   54.2454 H   0  0
    5.2563   23.7443   59.8452 H   0  0
    7.4943   26.3997   49.9204 H   0  0
    3.5076   28.6807   48.2681 H   0  0
    2.7359   30.2492   48.4141 H   0  0
    2.2483   28.9320   49.4624 H   0  0
    6.2997   31.8407   53.1532 H   0  0
    6.2229   32.8967   51.7568 H   0  0
    7.5102   31.7116   51.8873 H   0  0
  1  2  1  0
  1  3  1  0
  1  6  1  0
  2  5  2  0
  3  4  2  0
  3 22  1  0
  4  5  1  0
  4 24  1  0
  5 23  1  0
  6 11  1  0
  6 25  1  0
  6 26  1  0
  7  8  2  0
  7  9  1  0
  7 12  1  0
  8 10  1  0
  8 13  1  0
  9 14  2  0
  9 27  1  0
 10 16  2  0
 10 28  1  0
 11 17  1  0
 11 21  1  0
 11 29  1  0
 12 19  2  0
 12 30  1  0
 13 18  2  0
 13 31  1  0
 14 15  1  0
 14 18  1  0
 15 17  1  0
 16 19  1  0
 16 20  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
M  END
> <Name>
ligand_303

> <OBJECTID>
9223372316030992395

> <activity>
0

> <MY_Bayesian>
-9.25543197712573

> <MY_Bayesian#Enrichment>
0.271700024613674

> <MY_Bayesian#EstPGood>
0.131391040349282

> <MY_Bayesian#Prediction>
false

> <%TP>
0.94

> <%FP>
4.6875e-002

$$$$
ligand_343
  SciTegic09172218193D

 30 31  0  0  1  0            999 V2000
    6.8425   25.9784   53.6730 C   0  0
    6.2066   26.5558   52.6455 N   0  5
    6.7783   26.5582   51.4521 C   0  0
    6.1151   26.1695   54.8128 O   0  0
    7.9060   25.3481   53.7179 O   0  0
    6.1569   24.7913   58.2377 C   0  0
    6.5977   25.8088   56.0587 C   0  0
    5.7355   25.1505   56.9319 C   0  0
    5.9486   27.1155   50.2880 C   0  0
    7.9038   26.1581   51.1307 O   0  0
    7.4662   25.1507   58.6676 C   0  0
    8.3059   25.8568   57.7843 C   0  0
    7.8791   26.1615   56.4994 C   0  0
    6.3050   29.9755   50.7089 Br  0  0
    5.1118   28.3833   50.5665 C   0  0
    5.3005   24.1333   59.1512 C   0  0
    7.8797   24.8144   59.9753 C   0  0
    5.7312   23.8250   60.4378 C   0  0
    7.0176   24.1584   60.8434 C   0  0
    4.7187   24.9558   56.6254 H   0  0
    5.2987   26.3095   49.9420 H   0  0
    6.6340   27.3360   49.4697 H   0  0
    9.2894   26.1580   58.1121 H   0  0
    8.5438   26.7091   55.8476 H   0  0
    4.4080   28.5683   49.7540 H   0  0
    4.5306   28.3111   51.4875 H   0  0
    4.2982   23.8749   58.8426 H   0  0
    8.8747   25.0829   60.3027 H   0  0
    5.0627   23.3262   61.1249 H   0  0
    7.3547   23.9149   61.8398 H   0  0
  1  2  1  0
  1  4  1  0
  1  5  2  0
  2  3  1  0
  3  9  1  0
  3 10  2  0
  4  7  1  0
  6  8  1  0
  6 11  2  0
  6 16  1  0
  7  8  2  0
  7 13  1  0
  8 20  1  0
  9 15  1  0
  9 21  1  0
  9 22  1  0
 11 12  1  0
 11 17  1  0
 12 13  2  0
 12 23  1  0
 13 24  1  0
 14 15  1  0
 15 25  1  0
 15 26  1  0
 16 18  2  0
 16 27  1  0
 17 19  2  0
 17 28  1  0
 18 19  1  0
 18 29  1  0
 19 30  1  0
M  CHG  1   2  -1
M  END
> <Name>
ligand_343

> <OBJECTID>
9223372144232300555

> <activity>
0

> <MY_Bayesian>
-9.89918390838377

> <MY_Bayesian#Enrichment>
0.2258253967788

> <MY_Bayesian#EstPGood>
0.10920659231535

> <MY_Bayesian#Prediction>
false

> <%TP>
0.94

> <%FP>
6.25e-002

$$$$
ligand_514
  SciTegic09172218193D

 29 30  0  0  1  0            999 V2000
    6.3634   27.5464   52.0717 C   0  0  1  0  0  0
    7.5168   26.5580   51.7169 C   0  0
    6.4285   28.7843   51.1287 C   0  0
    5.2751   29.7325   51.4898 C   0  0  2  0  0  0
    8.3059   26.1580   52.5705 O   0  0
    7.6677   26.1579   50.4522 N   0  0
    5.4203   31.3099   50.2887 Br  0  0
    5.0117   26.7907   51.8308 C   0  0
    6.5609   28.0385   53.5528 C   0  0
    5.4428   30.2928   52.9228 C   0  0
    3.9163   29.0573   51.1855 C   0  0
    3.7569   27.6910   51.8881 C   0  0
    5.6600   29.2105   54.0000 C   0  0
    7.3768   29.3138   51.2292 H   0  0
    6.3470   28.4986   50.0782 H   0  0
    8.4244   25.5271   50.2269 H   0  0
    7.1018   26.5364   49.7139 H   0  0
    4.8979   25.9658   52.5378 H   0  0
    5.0084   26.3212   50.8431 H   0  0
    6.4397   27.2107   54.2534 H   0  0
    7.5912   28.3780   53.6833 H   0  0
    4.5920   30.9222   53.1859 H   0  0
    6.3060   30.9569   52.9347 H   0  0
    3.0897   29.7178   51.4522 H   0  0
    3.8345   28.8963   50.1098 H   0  0
    3.5063   27.8598   52.9310 H   0  0
    2.8975   27.1569   51.4829 H   0  0
    4.7052   28.8234   54.3405 H   0  0
    6.0860   29.6737   54.8916 H   0  0
  1  2  1  0
  1  3  1  0
  1  8  1  0
  1  9  1  0
  2  5  2  0
  2  6  1  0
  3  4  1  0
  3 14  1  0
  3 15  1  0
  4  7  1  0
  4 10  1  0
  4 11  1  0
  6 16  1  0
  6 17  1  0
  8 12  1  0
  8 18  1  0
  8 19  1  0
  9 13  1  0
  9 20  1  0
  9 21  1  0
 10 13  1  0
 10 22  1  0
 10 23  1  0
 11 12  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END
> <Name>
ligand_514

> <OBJECTID>
9223372079807791115

> <activity>
0

> <MY_Bayesian>
-10.2907321170875

> <MY_Bayesian#Enrichment>
0.201598302662533

> <MY_Bayesian#EstPGood>
9.74906452700653e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.94

> <%FP>
7.8125e-002

$$$$
ligand_370
  SciTegic09172218193D

 53 54  0  0  1  0            999 V2000
    6.3258   26.6987   53.2424 C   0  0
    6.6040   26.4373   54.5485 N   0  0
    6.3831   25.2730   55.2033 C   0  0
    6.1342   28.0140   52.9188 N   0  0
    6.7214   25.2685   56.6762 C   0  0
    5.8657   24.6285   57.5790 C   0  0
    6.1777   24.5572   58.9325 C   0  0
    6.2067   25.8065   52.3957 O   0  0
    5.4758   28.3802   51.7203 C   0  0
    5.9245   24.2503   54.6880 O   0  0
    7.3701   25.1160   59.4006 C   0  0
    7.9061   25.8427   57.1559 C   0  0
    8.2283   25.7582   58.5081 C   0  0
    6.0665   29.3105   50.8583 C   0  0
    4.1968   27.8844   51.4382 C   0  0
    4.9597   23.6850   60.1108 Br  0  0
    4.0965   29.2734   49.4534 C   0  0
    5.3721   29.7566   49.7408 C   0  0
    3.5157   28.3254   50.3095 C   0  0
    6.5459   29.1358   53.7812 C   0  0
    3.5020   29.7570   48.3049 O   0  0
    5.3668   33.1181   56.4624 O   0  0
    7.7359   25.0263   60.8747 C   0  0
    4.7945   32.0291   55.7700 C   0  0
    2.2601   29.2170   47.8590 C   0  0
    5.3846   30.0089   54.2928 C   0  0
    5.8847   31.2929   54.9755 C   0  0
    1.0718   29.8206   48.6304 C   0  0
    6.8506   27.2262   55.1228 H   0  0
    4.9460   24.1781   57.2403 H   0  0
    8.6009   26.3286   56.4843 H   0  0
    9.1544   26.1869   58.8633 H   0  0
    7.0525   29.7062   51.0502 H   0  0
    3.7229   27.1679   52.0931 H   0  0
    5.8325   30.4822   49.0885 H   0  0
    2.5402   27.9085   50.1133 H   0  0
    7.1844   28.8316   54.6136 H   0  0
    7.1851   29.7579   53.1639 H   0  0
    4.6766   33.5605   56.9596 H   0  0
    7.7830   23.9841   61.1914 H   0  0
    6.9889   25.5359   61.4834 H   0  0
    8.7055   25.4764   61.0871 H   0  0
    4.0159   32.3988   55.1039 H   0  0
    4.3197   31.3591   56.4875 H   0  0
    2.1638   29.4751   46.8052 H   0  0
    2.2572   28.1248   47.8959 H   0  0
    4.7194   30.2875   53.4751 H   0  0
    4.7740   29.4167   54.9734 H   0  0
    6.7057   31.0360   55.6404 H   0  0
    6.3059   31.9636   54.2243 H   0  0
    0.1265   29.3947   48.2888 H   0  0
    1.0225   30.9030   48.4886 H   0  0
    1.1421   29.6306   49.7020 H   0  0
  1  2  1  0
  1  4  1  0
  1  8  2  0
  2  3  1  0
  2 29  1  0
  3  5  1  0
  3 10  2  0
  4  9  1  0
  4 20  1  0
  5  6  2  0
  5 12  1  0
  6  7  1  0
  6 30  1  0
  7 11  2  0
  7 16  1  0
  9 14  2  0
  9 15  1  0
 11 13  1  0
 11 23  1  0
 12 13  2  0
 12 31  1  0
 13 32  1  0
 14 18  1  0
 14 33  1  0
 15 19  2  0
 15 34  1  0
 17 18  2  0
 17 19  1  0
 17 21  1  0
 18 35  1  0
 19 36  1  0
 20 26  1  0
 20 37  1  0
 20 38  1  0
 21 25  1  0
 22 24  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 27  1  0
 24 43  1  0
 24 44  1  0
 25 28  1  0
 25 45  1  0
 25 46  1  0
 26 27  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
M  END
> <Name>
ligand_370

> <OBJECTID>
9223372084102758411

> <activity>
0

> <MY_Bayesian>
-11.3290640810689

> <MY_Bayesian#Enrichment>
0.148887148158579

> <MY_Bayesian#EstPGood>
7.20001307287659e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.94

> <%FP>
9.375e-002

$$$$
ligand_383
  SciTegic09172218193D

 46 48  0  0  1  0            999 V2000
    5.9676   28.4301   51.9903 C   0  0
    6.4729   27.1290   51.9038 C   0  0
    6.0915   29.1574   53.1807 C   0  0
    5.3376   28.9917   50.9048 O   0  0
    3.0177   31.2767   50.0108 S   0  0
    3.2983   29.5714   49.7888 C   0  0
    7.0661   26.5281   53.0083 C   0  0
    6.7010   28.5424   54.2875 C   0  0
    7.1788   27.2283   54.2089 C   0  0
    2.3055   31.4238   48.4385 C   0  0
    2.8418   29.1788   48.5316 C   0  0
    6.8581   25.7582   56.1338 N   0  0
    2.2960   30.2134   47.7685 C   0  0
    3.9350   28.7415   50.8749 C   0  0
    6.3565   26.1582   50.2787 Br  0  0
    7.0534   25.3597   57.4657 C   0  0
    7.8312   26.5740   55.4141 C   0  0
    5.6123   30.4547   53.1718 O   0  0
    7.3372   24.5565   60.1200 C   0  0
    6.0782   24.5580   58.0656 C   0  0
    8.1697   25.7577   58.2116 C   0  0
    8.3063   25.3590   59.5353 C   0  0
    6.2155   24.1583   59.3950 C   0  0
    7.5061   24.1584   61.4155 O   0  0
    5.5062   31.1988   54.3801 C   0  0
    5.1826   32.6428   53.9966 C   0  0
    6.1556   25.2751   55.5902 H   0  0
    7.4291   25.5126   52.9293 H   0  0
    6.8130   29.0765   55.2164 H   0  0
    1.9493   32.3832   48.0865 H   0  0
    2.9192   28.1609   48.1802 H   0  0
    1.9100   30.0829   46.7686 H   0  0
    3.4721   28.9701   51.8382 H   0  0
    3.7602   27.6780   50.6942 H   0  0
    8.6637   25.9463   55.0933 H   0  0
    8.2462   27.3579   56.0499 H   0  0
    5.2030   24.2501   57.5111 H   0  0
    8.9540   26.3676   57.7876 H   0  0
    9.1736   25.6687   60.0944 H   0  0
    5.4608   23.5398   59.8590 H   0  0
    8.2842   24.5558   61.8139 H   0  0
    4.7195   30.7830   55.0092 H   0  0
    6.4306   31.1905   54.9564 H   0  0
    5.0063   33.2582   54.8798 H   0  0
    4.3017   32.6940   53.3613 H   0  0
    6.0015   33.0888   53.4335 H   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  7  1  0
  2 15  1  0
  3  8  2  0
  3 18  1  0
  4 14  1  0
  5  6  1  0
  5 10  1  0
  6 11  2  0
  6 14  1  0
  7  9  2  0
  7 28  1  0
  8  9  1  0
  8 29  1  0
  9 17  1  0
 10 13  2  0
 10 30  1  0
 11 13  1  0
 11 31  1  0
 12 16  1  0
 12 17  1  0
 12 27  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 20  1  0
 16 21  2  0
 17 35  1  0
 17 36  1  0
 18 25  1  0
 19 22  2  0
 19 23  1  0
 19 24  1  0
 20 23  2  0
 20 37  1  0
 21 22  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 26  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  END
> <Name>
ligand_383

> <OBJECTID>
9223372376160534539

> <activity>
0

> <MY_Bayesian>
-11.676118363567

> <MY_Bayesian#Enrichment>
0.134498383386148

> <MY_Bayesian#EstPGood>
6.5041887808181e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.94

> <%FP>
0.109375

$$$$
ligand_523
  SciTegic09172218193D

 15 15  0  0  1  0            999 V2000
    6.7502   24.7383   58.2909 C   0  0
    5.5241   24.1584   58.2809 N   0  0
    7.3846   25.1241   59.4808 C   0  0
    8.6320   25.6953   59.4881 O   0  0
    6.1841   25.7599   55.5855 Br  0  0
    7.3948   24.9031   56.9222 C   0  0
    4.9011   23.9791   59.4661 C   0  0
    6.7217   24.9282   60.6919 C   0  0
    5.4524   24.3502   60.6876 C   0  0
    8.9950   25.8386   60.3694 H   0  0
    8.2936   25.5177   56.9719 H   0  0
    7.6609   23.9224   56.5363 H   0  0
    3.9196   23.5311   59.4250 H   0  0
    7.1770   25.2261   61.6257 H   0  0
    4.8942   24.1987   61.6015 H   0  0
  1  2  2  0
  1  3  1  0
  1  6  1  0
  2  7  1  0
  3  4  1  0
  3  8  2  0
  4 10  1  0
  5  6  1  0
  6 11  1  0
  6 12  1  0
  7  9  2  0
  7 13  1  0
  8  9  1  0
  8 14  1  0
  9 15  1  0
M  END
> <Name>
ligand_523

> <OBJECTID>
9223372298851123211

> <activity>
0

> <MY_Bayesian>
-11.7856780463012

> <MY_Bayesian#Enrichment>
0.130250622831136

> <MY_Bayesian#EstPGood>
6.29877191371578e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.94

> <%FP>
0.125

$$$$
ligand_491
  SciTegic09172218193D

 37 39  0  0  1  0            999 V2000
    4.8036   27.2819   52.8590 N   0  0
    1.5083   29.3575   48.8655 N   0  3
    6.2648   27.4184   52.8027 C   0  0  2  0  0  0
    6.7681   27.0142   51.3833 C   0  0
    3.8270   29.3679   51.8575 C   0  0
    4.2570   26.0668   53.2399 C   0  0
    4.0559   28.4931   53.0859 C   0  0
    2.5365   29.7846   49.8394 C   0  0
    6.8676   26.7096   54.0443 C   0  0
    4.9083   25.2267   54.0553 C   0  0
    2.9203   28.9364   50.8858 C   0  0
    1.3278   28.1581   48.6886 O   0  5
    6.2096   25.6061   54.6084 C   0  0
    4.3881   30.6496   51.7465 C   0  0
    0.8654   30.2287   48.2872 O   0  0
    3.1060   31.0594   49.7470 C   0  0
    4.0374   31.4827   50.6880 C   0  0
    8.5647   26.1596   51.4879 Br  0  0
    5.5811   25.7580   50.3992 Br  0  0
    6.7399   28.6767   50.2888 Br  0  0
    5.5059   31.2590   52.9180 Cl  0  0
    8.0187   27.1745   54.6733 C   0  0
    6.7025   24.9859   55.7492 C   0  0
    8.5104   26.5577   55.8145 C   0  0
    7.8521   25.4649   56.3546 C   0  0
    6.5317   28.4670   52.9450 H   0  0
    3.2786   25.8511   52.8422 H   0  0
    3.1063   28.1581   53.4647 H   0  0
    4.5158   29.0481   53.9032 H   0  0
    4.4677   24.2698   54.2872 H   0  0
    2.4732   27.9546   50.9743 H   0  0
    2.8239   31.7307   48.9476 H   0  0
    4.4696   32.4699   50.6107 H   0  0
    8.5310   28.0399   54.2787 H   0  0
    6.1733   24.1613   56.1977 H   0  0
    9.4042   26.9331   56.2882 H   0  0
    8.2256   24.9985   57.2545 H   0  0
  1  3  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2 12  1  0
  2 15  2  0
  3  4  1  0
  3  9  1  0
  3 26  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5  7  1  0
  5 11  2  0
  5 14  1  0
  6 10  2  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 11  1  0
  8 16  2  0
  9 13  2  0
  9 22  1  0
 10 13  1  0
 10 30  1  0
 11 31  1  0
 13 23  1  0
 14 17  2  0
 14 21  1  0
 16 17  1  0
 16 32  1  0
 17 33  1  0
 22 24  2  0
 22 34  1  0
 23 25  2  0
 23 35  1  0
 24 25  1  0
 24 36  1  0
 25 37  1  0
M  CHG  2   2   1  12  -1
M  END
> <Name>
ligand_491

> <OBJECTID>
9223372238721581067

> <activity>
0

> <MY_Bayesian>
-11.9082187646457

> <MY_Bayesian#Enrichment>
0.125658519820061

> <MY_Bayesian#EstPGood>
6.07670303725021e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.94

> <%FP>
0.140625

$$$$
ligand_10
  SciTegic09172218193D

 56 59  0  0  1  0            999 V2000
    5.8664    2.4961    3.3436 S   0  0
    3.6570   -0.3763   -2.0654 F   0  0
    3.0585    1.4603    1.7831 O   0  0
    6.7621    3.2178    0.7791 N   0  0
   10.0578    2.8113   -1.3758 N   0  0
    8.2041    4.8230    1.2920 N   0  0
    7.6630    4.3290    2.4716 N   0  0
    2.3684    1.9168    3.9192 N   0  0
    8.0363    4.3619   -1.1580 C   0  0
    9.5057    4.0812   -1.4292 C   0  0
    7.6687    4.1484    0.3042 C   0  0
   10.5343    4.9571   -1.7619 C   0  0
    5.9784    2.3032    0.0482 C   0  0
    6.8039    3.3948    2.1504 C   0  0
   11.3996    2.9078   -1.6648 C   0  0
   11.7144    4.2302   -1.9078 C   0  0
    9.3611    1.5711   -1.0686 C   0  0
    6.1036    0.9327    0.2936 C   0  0
    5.0706    2.7737   -0.9048 C   0  0
    1.3155    0.9961    4.1041 C   0  0
    0.3015    1.3246    5.0228 C   0  0
    4.2221    3.1785    2.9577 C   0  0
   -0.7829   -0.7938    4.5653 C   0  0
   -0.7438    0.4247    5.2421 C   0  0
    3.1573    2.0888    2.8372 C   0  0
    5.3209    0.0307   -0.4219 C   0  0
    4.2894    1.8676   -1.6169 C   0  0
    1.2771   -0.2416    3.4417 C   0  0
    0.2304   -1.1284    3.6694 C   0  0
    4.4174    0.5013   -1.3729 C   0  0
    0.3058    2.6450    5.7865 C   0  0
   -1.9230   -1.7639    4.8180 C   0  0
    2.5084    2.5546    4.6883 H   0  0
    7.4292    3.7485   -1.8220 H   0  0
    7.7940    5.3863   -1.4423 H   0  0
   10.4351    6.0257   -1.8834 H   0  0
   12.0196    2.0231   -1.6737 H   0  0
   12.6873    4.6250   -2.1613 H   0  0
    9.9905    0.7144   -1.3125 H   0  0
    9.1302    1.5447   -0.0035 H   0  0
    8.4408    1.5101   -1.6499 H   0  0
    6.8010    0.5665    1.0334 H   0  0
    4.9644    3.8331   -1.0898 H   0  0
    3.9661    3.9402    3.6949 H   0  0
    4.2496    3.7202    2.0117 H   0  0
   -1.5296    0.6699    5.9424 H   0  0
    5.4100   -1.0296   -0.2380 H   0  0
    3.5835    2.2215   -2.3536 H   0  0
    2.0572   -0.5416    2.7588 H   0  0
    0.2135   -2.0770    3.1525 H   0  0
   -0.5728    2.7531    6.4239 H   0  0
    1.1879    2.7125    6.4241 H   0  0
    0.3158    3.4866    5.0931 H   0  0
   -2.1004   -2.4024    3.9516 H   0  0
   -1.6897   -2.4027    5.6702 H   0  0
   -2.8511   -1.2328    5.0331 H   0  0
  1 14  1  0
  1 22  1  0
  2 30  1  0
  3 25  2  0
  4 11  1  0
  4 13  1  0
  4 14  1  0
  5 10  1  0
  5 15  1  0
  5 17  1  0
  6  7  1  0
  6 11  2  0
  7 14  2  0
  8 20  1  0
  8 25  1  0
  8 33  1  0
  9 10  1  0
  9 11  1  0
  9 34  1  0
  9 35  1  0
 10 12  2  0
 12 16  1  0
 12 36  1  0
 13 18  2  0
 13 19  1  0
 15 16  2  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 26  1  0
 18 42  1  0
 19 27  2  0
 19 43  1  0
 20 21  2  0
 20 28  1  0
 21 24  1  0
 21 31  1  0
 22 25  1  0
 22 44  1  0
 22 45  1  0
 23 24  2  0
 23 29  1  0
 23 32  1  0
 24 46  1  0
 26 30  2  0
 26 47  1  0
 27 30  1  0
 27 48  1  0
 28 29  2  0
 28 49  1  0
 29 50  1  0
 31 51  1  0
 31 52  1  0
 31 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  1  0
M  END
> <Name>
ligand_10

> <OBJECTID>
9223372230131646475

> <activity>
1

> <MY_Bayesian>
-11.9992899000705

> <MY_Bayesian#Enrichment>
0.122351284981021

> <MY_Bayesian#EstPGood>
5.91676892358983e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.96

> <%FP>
0.140625

$$$$
ligand_392
  SciTegic09172218193D

 61 63  0  0  1  0            999 V2000
    5.9239   26.9951   54.3719 C   0  0
    4.9727   26.4296   55.7098 S   0  0
    6.3315   25.6027   56.4230 C   0  0
    5.4570   28.0302   53.4550 C   0  0
    7.1273   26.3205   54.3263 C   0  0
    7.3740   25.5680   55.4890 C   0  0
    6.3411   25.1119   57.8194 C   0  0
    6.1678   29.1700   53.3199 C   0  0
    7.3772   25.4995   58.5893 C   0  0
    6.7365   23.8602   60.3768 N   0  3
    4.4363   30.1141   51.7334 N   0  3
    5.7593   30.3889   52.4880 C   0  0
    7.6462   25.0457   60.0162 C   0  0
    4.0541   28.6539   51.3992 C   0  0
    5.2688   23.9362   59.9331 C   0  0
    4.1635   27.8177   52.6998 C   0  0
    5.1999   24.2561   58.3935 C   0  0
    8.3063   26.5141   52.8490 Br  0  0
    7.5058   26.1342   61.0881 C   0  0
    9.0278   24.4554   60.0129 C   0  0
    6.8231   30.7137   51.4214 C   0  0
    5.4300   31.5544   53.4400 C   0  0
    4.7059   22.5576   60.2868 C   0  0
    4.5866   24.9579   60.8364 C   0  0
    2.5834   28.7401   50.9474 C   0  0
    5.0105   28.1544   50.3020 C   0  0
    8.3056   25.0563   55.6700 H   0  0
    7.0764   29.2481   53.8973 H   0  0
    8.1156   26.1548   58.1470 H   0  0
    6.7808   23.6901   61.3700 H   0  0
    7.1333   23.0530   59.9216 H   0  0
    4.3986   30.6766   50.8967 H   0  0
    3.7027   30.4536   52.3387 H   0  0
    3.9843   26.7600   52.4993 H   0  0
    3.4178   28.1577   53.4062 H   0  0
    4.2659   24.7529   58.1738 H   0  0
    5.1581   23.3398   57.8317 H   0  0
    7.5933   25.7117   62.0867 H   0  0
    6.6147   26.7386   61.0888 H   0  0
    8.3059   26.8580   60.9691 H   0  0
    9.2582   23.9432   60.9484 H   0  0
    9.7730   25.2388   59.8885 H   0  0
    9.1552   23.7581   59.1877 H   0  0
    7.0834   29.8636   50.7939 H   0  0
    7.7523   31.0432   51.8872 H   0  0
    6.5036   31.5246   50.7645 H   0  0
    4.6607   31.2873   54.1657 H   0  0
    5.0867   32.4385   52.9006 H   0  0
    6.3056   31.8567   54.0140 H   0  0
    4.8470   22.3121   61.3407 H   0  0
    5.1060   21.7377   59.6972 H   0  0
    3.6258   22.5601   60.1387 H   0  0
    4.7233   24.7315   61.8880 H   0  0
    3.5102   24.9576   60.6868 H   0  0
    4.8784   25.9714   60.6874 H   0  0
    2.4647   29.3692   50.0652 H   0  0
    1.9303   29.1352   51.7265 H   0  0
    2.2036   27.7526   50.6810 H   0  0
    5.0818   28.8505   49.4644 H   0  0
    4.6352   27.2117   49.9028 H   0  0
    6.0146   27.9516   50.6748 H   0  0
  1  2  1  0
  1  4  1  0
  1  5  2  0
  2  3  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4 16  1  0
  5  6  1  0
  5 18  1  0
  6 27  1  0
  7  9  2  0
  7 17  1  0
  8 12  1  0
  8 28  1  0
  9 13  1  0
  9 29  1  0
 10 13  1  0
 10 15  1  0
 10 30  1  0
 10 31  1  0
 11 12  1  0
 11 14  1  0
 11 32  1  0
 11 33  1  0
 12 21  1  0
 12 22  1  0
 13 19  1  0
 13 20  1  0
 14 16  1  0
 14 25  1  0
 14 26  1  0
 15 17  1  0
 15 23  1  0
 15 24  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
M  CHG  2  10   1  11   1
M  END
> <Name>
ligand_392

> <OBJECTID>
9223372234426613771

> <activity>
0

> <MY_Bayesian>
-12.0399817096965

> <MY_Bayesian#Enrichment>
0.120901995527819

> <MY_Bayesian#EstPGood>
5.84668293471511e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.96

> <%FP>
0.15625

$$$$
ligand_466
  SciTegic09172218193D

 43 48  0  0  1  0            999 V2000
    4.8131   30.8762   50.8225 C   0  0  2  0  0  0
    4.4988   29.4926   51.2575 N   0  0
    3.2412   28.9347   51.1574 C   0  0
    6.1007   30.8991   50.0307 C   0  0
    5.0984   31.8427   51.9122 C   0  0
    3.1940   27.6733   51.4898 N   0  0
    6.8455   31.9196   50.5008 N   0  0
    3.7829   31.3680   49.8914 N   0  0
    6.2447   32.5229   51.5855 C   0  0
    2.1358   29.8453   50.7728 C   0  0
    5.2881   28.5317   51.8723 C   0  0
    2.4533   31.0497   50.1449 C   0  0
    4.4436   27.4008   51.9704 C   0  0
    4.3641   32.2107   53.0243 C   0  0
    6.6379   33.6431   52.2879 C   0  0
    6.3086   30.1583   49.0880 O   0  0
    4.7291   33.3563   53.7441 C   0  0
    8.0755   32.3470   49.8646 C   0  0
    5.8474   34.0566   53.3613 C   0  0
    0.8149   29.5924   51.0868 C   0  0
    3.7416   34.1556   55.1699 Br  0  0
    6.6054   28.5094   52.3425 C   0  0
    1.4735   31.9518   49.7665 C   0  0
    4.9352   26.2151   52.5298 C   0  0
   -0.1375   30.5625   50.8344 C   0  0
    7.0627   27.3153   52.9022 C   0  0
    6.2504   26.1873   52.9902 C   0  0
    0.1688   31.7280   50.1522 C   0  0
    3.9720   32.2717   49.4832 H   0  0
    3.5063   31.6082   53.2179 H   0  0
    7.5320   34.1846   52.0237 H   0  0
    8.4776   31.5984   49.1905 H   0  0
    8.8306   32.5577   50.6204 H   0  0
    7.8983   33.2476   49.2834 H   0  0
    6.0618   34.9443   53.9366 H   0  0
    0.5384   28.6671   51.5709 H   0  0
    7.2411   29.3799   52.2879 H   0  0
    1.7243   32.8480   49.2190 H   0  0
    4.3067   25.3414   52.6129 H   0  0
   -1.1610   30.3879   51.1226 H   0  0
    8.0733   27.2670   53.2791 H   0  0
    6.6394   25.2792   53.4281 H   0  0
   -0.6029   32.4460   49.9154 H   0  0
  1  2  1  0
  1  4  1  0
  1  5  1  0
  1  8  1  0
  2  3  1  0
  2 11  1  0
  3  6  2  0
  3 10  1  0
  4  7  1  0
  4 16  2  0
  5  9  2  0
  5 14  1  0
  6 13  1  0
  7  9  1  0
  7 18  1  0
  8 12  1  0
  8 29  1  0
  9 15  1  0
 10 12  2  0
 10 20  1  0
 11 13  2  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 17  2  0
 14 30  1  0
 15 19  2  0
 15 31  1  0
 17 19  1  0
 17 21  1  0
 18 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 20 25  2  0
 20 36  1  0
 22 26  2  0
 22 37  1  0
 23 28  2  0
 23 38  1  0
 24 27  2  0
 24 39  1  0
 25 28  1  0
 25 40  1  0
 26 27  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
M  END
> <Name>
ligand_466

> <OBJECTID>
9223372208656809995

> <activity>
0

> <MY_Bayesian>
-12.1759207318415

> <MY_Bayesian#Enrichment>
0.116184571543051

> <MY_Bayesian#EstPGood>
5.61855367855891e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.96

> <%FP>
0.171875

$$$$
ligand_568
  SciTegic09172218193D

 23 25  0  0  1  0            999 V2000
    6.0441   29.3270   51.7443 C   0  0  2  0  0  0
    5.2644   28.7664   50.5669 C   0  0  2  0  0  0
    5.9372   28.1802   52.7901 C   0  0  1  0  0  0
    5.3551   30.6681   51.9988 C   0  0
    4.1582   29.7901   50.3483 C   0  0
    4.8374   27.3703   51.0648 C   0  0  2  0  0  0
    4.6523   27.6697   52.4449 O   0  0
    4.3068   30.8222   51.1838 O   0  0
    6.8011   26.9576   52.3769 C   0  0  2  0  0  0
    5.9916   26.3648   51.2217 C   0  0  2  0  0  0
    5.6777   31.5342   52.8080 O   0  0
    3.2346   29.7354   49.5401 O   0  0
    6.9461   25.5706   53.8100 Br  0  0
    7.1078   26.2384   49.5705 Br  0  0
    5.9763   28.5934   54.2748 C   0  0
    7.0882   29.5231   51.4977 H   0  0
    5.8599   28.7022   49.6575 H   0  0
    3.9542   26.9609   50.5676 H   0  0
    7.8233   27.2299   52.1152 H   0  0
    5.6187   25.3591   51.4262 H   0  0
    6.9656   28.9444   54.5630 H   0  0
    5.7039   27.7669   54.9292 H   0  0
    5.2628   29.3878   54.4886 H   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1 16  1  0
  2  5  1  0
  2  6  1  0
  2 17  1  0
  3  7  1  0
  3  9  1  0
  3 15  1  0
  4  8  1  0
  4 11  2  0
  5  8  1  0
  5 12  2  0
  6  7  1  0
  6 10  1  0
  6 18  1  0
  9 10  1  0
  9 13  1  0
  9 19  1  0
 10 14  1  0
 10 20  1  0
 15 21  1  0
 15 22  1  0
 15 23  1  0
M  END
> <Name>
ligand_568

> <OBJECTID>
9223372096987660299

> <activity>
0

> <MY_Bayesian>
-12.3446736068453

> <MY_Bayesian#Enrichment>
0.11058606911476

> <MY_Bayesian#EstPGood>
5.34781647141401e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.96

> <%FP>
0.1875

$$$$
ligand_508
  SciTegic09172218193D

 37 39  0  0  1  0            999 V2000
    4.9507   28.6650   52.1184 N   0  0
    3.1789   28.8760   50.5069 C   0  0
    3.8421   28.1568   51.4503 C   0  0
    4.5594   30.8354   51.1420 C   0  0
    3.5817   30.2455   50.1555 C   0  0
    5.0536   30.0733   52.2198 C   0  0
    6.2214   27.9021   52.0436 C   0  0
    3.1071   30.8914   49.2189 O   0  0
    5.5873   30.7410   53.3295 C   0  0
    1.5888   28.1611   49.5505 Br  0  0
    4.9250   32.1795   51.0512 C   0  0
    3.4275   26.7769   51.8889 C   0  0
    6.6361   27.1073   53.2877 C   0  0
    5.6357   32.7992   52.0715 C   0  0
    5.8872   32.0946   53.2362 C   0  0
    5.7388   30.0793   54.6879 C   0  0
    7.6381   27.6080   54.1164 C   0  0
    6.1218   25.8403   53.5644 C   0  0
    6.5419   25.1302   54.6819 C   0  0
    8.0616   26.9005   55.2345 C   0  0
    7.5059   25.6637   55.5244 C   0  0
    6.1812   27.2089   51.2017 H   0  0
    7.0331   28.5856   51.7865 H   0  0
    4.6177   32.7762   50.2036 H   0  0
    2.3980   26.5596   51.6121 H   0  0
    3.5073   26.6604   52.9697 H   0  0
    4.0765   26.0593   51.3954 H   0  0
    5.9053   33.8437   52.0027 H   0  0
    6.3059   32.6032   54.0888 H   0  0
    6.7752   30.0492   55.0156 H   0  0
    5.3260   29.0711   54.6974 H   0  0
    5.1827   30.6535   55.4300 H   0  0
    8.0948   28.5599   53.8936 H   0  0
    5.4055   25.3712   52.9126 H   0  0
    6.1234   24.1563   54.8854 H   0  0
    8.8260   27.3099   55.8780 H   0  0
    7.8334   25.1122   56.3937 H   0  0
  1  3  1  0
  1  6  1  0
  1  7  1  0
  2  3  2  0
  2  5  1  0
  2 10  1  0
  3 12  1  0
  4  5  1  0
  4  6  2  0
  4 11  1  0
  5  8  2  0
  6  9  1  0
  7 13  1  0
  7 22  1  0
  7 23  1  0
  9 15  2  0
  9 16  1  0
 11 14  2  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 17  2  0
 13 18  1  0
 14 15  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 20  1  0
 17 33  1  0
 18 19  2  0
 18 34  1  0
 19 21  1  0
 19 35  1  0
 20 21  2  0
 20 36  1  0
 21 37  1  0
M  END
> <Name>
ligand_508

> <OBJECTID>
9223372277376286731

> <activity>
0

> <MY_Bayesian>
-12.5483072085725

> <MY_Bayesian#Enrichment>
0.10419276054299

> <MY_Bayesian#EstPGood>
5.03864334354505e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.96

> <%FP>
0.203125

$$$$
ligand_367
  SciTegic09172218193D

 36 37  0  0  1  0            999 V2000
    6.4698   25.2888   57.1530 C   0  0
    6.1374   30.7891   50.4259 C   0  0
    6.7081   31.7459   50.9258 C   0  0
    6.2440   25.7539   55.8477 N   0  0
    6.3508   26.5265   51.5960 C   0  0
    5.5350   24.5579   57.8922 C   0  0
    5.7488   27.7686   51.3734 C   0  0
    7.7042   25.6021   57.7414 C   0  0
    6.1125   25.8332   52.7809 C   0  0
    4.9251   28.3151   52.3709 C   0  0
    7.9995   25.2020   59.0458 C   0  0
    5.8426   24.1617   59.1948 C   0  0
    5.2758   26.3696   53.7604 C   0  0
    5.0360   25.6101   55.0596 C   0  0
    7.5063   25.7583   50.2859 Br  0  0
    7.0666   24.4778   59.7726 C   0  0
    4.7000   27.6220   53.5579 C   0  0
    4.7048   23.2635   60.1198 Cl  0  0
    6.0103   28.3770   50.1568 O   0  0
    5.4376   29.6409   49.8174 C   0  0
    8.7390   26.4001   56.9645 C   0  0
    7.2154   32.5759   51.3652 H   0  0
    6.9687   26.3251   55.4399 H   0  0
    4.5664   24.3174   57.4882 H   0  0
    6.5870   24.8800   52.9487 H   0  0
    4.4533   29.2777   52.2493 H   0  0
    8.9506   25.4472   59.4978 H   0  0
    4.1715   26.0043   55.5945 H   0  0
    4.8516   24.5584   54.8420 H   0  0
    7.2912   24.1643   60.7824 H   0  0
    4.0689   28.0599   54.3180 H   0  0
    4.3745   29.6890   50.0562 H   0  0
    5.5057   29.7567   48.7354 H   0  0
    9.6522   26.5583   57.5346 H   0  0
    8.3161   27.3613   56.6878 H   0  0
    9.0006   25.8953   56.0373 H   0  0
  1  4  1  0
  1  6  2  0
  1  8  1  0
  2  3  3  0
  2 20  1  0
  3 22  1  0
  4 14  1  0
  4 23  1  0
  5  7  2  0
  5  9  1  0
  5 15  1  0
  6 12  1  0
  6 24  1  0
  7 10  1  0
  7 19  1  0
  8 11  2  0
  8 21  1  0
  9 13  2  0
  9 25  1  0
 10 17  2  0
 10 26  1  0
 11 16  1  0
 11 27  1  0
 12 16  2  0
 12 18  1  0
 13 14  1  0
 13 17  1  0
 14 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 19 20  1  0
 20 32  1  0
 20 33  1  0
 21 34  1  0
 21 35  1  0
 21 36  1  0
M  END
> <Name>
ligand_367

> <OBJECTID>
9223372114167529483

> <activity>
0

> <MY_Bayesian>
-12.762929208121

> <MY_Bayesian#Enrichment>
9.78603733359193e-002

> <MY_Bayesian#EstPGood>
4.73241630355321e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.96

> <%FP>
0.21875

$$$$
ligand_496
  SciTegic09172218193D

 25 25  0  0  1  0            999 V2000
    5.3057   24.5580   57.6240 N   0  0
    6.3279   25.2737   57.0837 C   0  0
    5.1129   26.3089   53.7154 C   0  0
    7.4840   25.5717   57.7991 C   0  0
    5.4741   24.1572   58.9006 C   0  0
    6.5377   24.4061   59.6876 N   0  0
    7.5397   25.1236   59.1238 C   0  0
    6.3250   25.9926   52.8070 C   0  0
    6.2269   25.7434   55.7901 O   0  0
    5.0887   25.4402   54.9888 C   0  0
    5.1099   27.5991   54.0570 F   0  0
    3.9805   26.0864   53.0480 F   0  0
    8.8774   26.5580   56.9604 Br  0  0
    4.4726   23.3912   59.4484 N   0  0
    6.3522   26.7241   51.6917 F   0  0
    7.5177   26.0934   53.4013 F   0  0
    8.7063   25.4146   60.0394 C   0  0
    6.2658   24.9584   52.4727 H   0  0
    4.1654   25.6412   55.5359 H   0  0
    5.0982   24.3807   54.7273 H   0  0
    3.6395   23.2773   58.8986 H   0  0
    4.5043   23.2152   60.4392 H   0  0
    8.4095   25.3688   61.0876 H   0  0
    9.1063   26.4120   59.8587 H   0  0
    9.5039   24.6863   59.8879 H   0  0
  1  2  2  0
  1  5  1  0
  2  4  1  0
  2  9  1  0
  3  8  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4  7  2  0
  4 13  1  0
  5  6  2  0
  5 14  1  0
  6  7  1  0
  7 17  1  0
  8 15  1  0
  8 16  1  0
  8 18  1  0
  9 10  1  0
 10 19  1  0
 10 20  1  0
 14 21  1  0
 14 22  1  0
 17 23  1  0
 17 24  1  0
 17 25  1  0
M  END
> <Name>
ligand_496

> <OBJECTID>
9223372500714586123

> <activity>
0

> <MY_Bayesian>
-13.2374818680853

> <MY_Bayesian#Enrichment>
8.52175200539097e-002

> <MY_Bayesian#EstPGood>
4.12102230457638e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.96

> <%FP>
0.234375

$$$$
ligand_1
  SciTegic09172218193D

 54 57  0  0  0  0            999 V2000
    7.2657    4.1794    1.0480 S   0  0
    9.2993    4.1383    6.7573 F   0  0
    9.3403   -0.8376   -2.7369 O   0  0
    8.5269    1.5798    2.7215 O   0  0
    5.5796    2.7025   -0.6364 N   0  0
    3.9152   -0.6747   -2.3542 N   0  0
    3.6391    3.7125   -0.2739 N   0  0
    4.6091    4.3314    0.5059 N   0  0
    8.8886    3.3104    4.1761 N   0  0
    3.5157    1.8070   -1.8913 C   0  0
    3.6526    0.3518   -1.4618 C   0  0
    4.2315    2.7509   -0.9370 C   0  0
    6.5467    1.8146   -1.1409 C   0  0
    3.5532   -0.2272   -0.1986 C   0  0
    5.7473    3.7229    0.2787 C   0  0
    3.9911   -1.8553   -1.6514 C   0  0
    3.7700   -1.5987   -0.3130 C   0  0
    4.0905   -0.5515   -3.7939 C   0  0
    6.8584    1.8284   -2.5007 C   0  0
    7.1667    0.9086   -0.2805 C   0  0
    7.7973    0.9292   -2.9979 C   0  0
    8.1051    0.0122   -0.7826 C   0  0
    8.4265    0.0162   -2.1499 C   0  0
    6.9748    3.3926    2.6636 C   0  0
    8.2185    2.6759    3.1906 C   0  0
   10.0393    2.8792    4.8640 C   0  0
   10.2131    3.3238    6.1764 C   0  0
   11.0095    2.0467    4.2938 C   0  0
   10.0142   -1.7961   -1.9284 C   0  0
   11.3289    2.9324    6.9066 C   0  0
   12.1226    1.6597    5.0293 C   0  0
   12.2819    2.1000    6.3357 C   0  0
    8.4775    4.1608    4.5324 H   0  0
    2.4571    2.0602   -1.9599 H   0  0
    3.9015    1.9690   -2.8972 H   0  0
    3.3507    0.3030    0.7204 H   0  0
    4.1958   -2.7828   -2.1659 H   0  0
    3.7644   -2.3213    0.4897 H   0  0
    4.1801   -1.5384   -4.2496 H   0  0
    3.2288   -0.0407   -4.2246 H   0  0
    4.9994    0.0135   -4.0007 H   0  0
    6.3778    2.5273   -3.1701 H   0  0
    6.9139    0.8869    0.7693 H   0  0
    8.0384    0.9383   -4.0508 H   0  0
    8.5686   -0.6798   -0.0964 H   0  0
    6.5886    4.1355    3.3627 H   0  0
    6.1791    2.6513    2.5769 H   0  0
   10.9241    1.7013    3.2746 H   0  0
   10.6914   -2.3796   -2.5520 H   0  0
   10.6127   -1.3159   -1.1527 H   0  0
    9.3136   -2.4914   -1.4635 H   0  0
   11.4560    3.2774    7.9223 H   0  0
   12.8673    1.0178    4.5819 H   0  0
   13.1482    1.7986    6.9062 H   0  0
  1 15  1  0
  1 24  1  0
  2 27  1  0
  3 23  1  0
  3 29  1  0
  4 25  2  0
  5 12  1  0
  5 13  1  0
  5 15  1  0
  6 11  1  0
  6 16  1  0
  6 18  1  0
  7  8  1  0
  7 12  2  0
  8 15  2  0
  9 25  1  0
  9 26  1  0
  9 33  1  0
 10 11  1  0
 10 12  1  0
 10 34  1  0
 10 35  1  0
 11 14  2  0
 13 19  2  0
 13 20  1  0
 14 17  1  0
 14 36  1  0
 16 17  2  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 21  1  0
 19 42  1  0
 20 22  2  0
 20 43  1  0
 21 23  2  0
 21 44  1  0
 22 23  1  0
 22 45  1  0
 24 25  1  0
 24 46  1  0
 24 47  1  0
 26 27  2  0
 26 28  1  0
 27 30  1  0
 28 31  2  0
 28 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
 30 32  2  0
 30 52  1  0
 31 32  1  0
 31 53  1  0
 32 54  1  0
M  END
> <Name>
ligand_1

> <OBJECTID>
9223372354685698059

> <activity>
1

> <MY_Bayesian>
-13.2471152730531

> <MY_Bayesian#Enrichment>
8.49789798490324e-002

> <MY_Bayesian#EstPGood>
4.10948677169281e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.234375

$$$$
ligand_558
  SciTegic09172218193D

 34 35  0  0  1  0            999 V2000
    6.8821   26.5531   52.8576 S   0  0
    5.4208   28.8367   52.4556 C   0  0  2  0  0  0
    6.0287   28.0268   53.6334 C   0  0  1  0  0  0
    3.9079   28.8684   50.2618 C   0  0
    3.7824   28.2595   51.8888 S   0  0
    6.3280   28.6340   51.2240 C   0  0  1  0  0  0
    6.6713   27.1325   51.0934 C   0  0
    5.5059   29.3589   49.7775 S   0  0
    2.8357   28.9466   49.4475 N   0  3
    6.0729   25.3580   53.0877 O   0  0
    8.3047   26.5577   53.2092 O   0  0
    4.7061   27.4379   55.0148 Br  0  0
    5.3083   30.3194   52.8902 C   0  0
    2.9278   29.4353   48.0273 C   0  0
    1.4565   28.5626   49.9112 C   0  0
    0.8516   29.6396   50.8389 C   0  0
    2.5251   30.9182   47.9132 C   0  0
    6.7944   28.5833   54.1732 H   0  0
    7.2475   29.2011   51.3662 H   0  0
    7.5735   26.9231   50.5213 H   0  0
    5.8470   26.5535   50.6765 H   0  0
    6.2913   30.7426   53.1071 H   0  0
    4.7067   30.4221   53.7930 H   0  0
    4.8504   30.9510   52.1279 H   0  0
    2.2680   28.8010   47.4340 H   0  0
    3.9349   29.2548   47.6511 H   0  0
    0.8341   28.4288   49.0254 H   0  0
    1.5267   27.5843   50.3931 H   0  0
   -0.1470   29.3580   51.1576 H   0  0
    0.7763   30.6077   50.3454 H   0  0
    1.4347   29.7750   51.7498 H   0  0
    2.7027   31.2876   46.9014 H   0  0
    3.0981   31.5465   48.6011 H   0  0
    1.4667   31.0623   48.1314 H   0  0
  1  3  1  0
  1  7  1  0
  1 10  2  0
  1 11  2  0
  2  3  1  0
  2  5  1  0
  2  6  1  0
  2 13  1  0
  3 12  1  0
  3 18  1  0
  4  5  1  0
  4  8  1  0
  4  9  2  0
  6  7  1  0
  6  8  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  9 14  1  0
  9 15  1  0
 13 22  1  0
 13 23  1  0
 13 24  1  0
 14 17  1  0
 14 25  1  0
 14 26  1  0
 15 16  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
M  CHG  1   9   1
M  END
> <Name>
ligand_558

> <OBJECTID>
9223372131347398667

> <activity>
0

> <MY_Bayesian>
-13.5564531043553

> <MY_Bayesian#Enrichment>
7.76737086780941e-002

> <MY_Bayesian#EstPGood>
3.7562121702098e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.25

$$$$
ligand_344
  SciTegic09172218193D

 39 40  0  0  1  0            999 V2000
    5.0593   29.8733   51.0615 C   0  0
    5.6577   31.0129   51.6065 C   0  0
    6.7060   30.5584   49.6559 N   0  0
    6.6445   31.3683   50.7151 N   0  0
    5.7615   29.6783   49.8660 C   0  0
    3.8903   29.0548   51.5995 C   0  0  2  0  0  0
    4.3053   27.8464   52.3216 N   0  0
    7.7734   25.8831   56.6802 C   0  0
    5.1059   27.7848   53.4028 C   0  0
    7.9351   25.4198   57.9839 C   0  0
    6.5458   25.7382   56.0278 C   0  0
    6.4346   26.2888   54.7629 O   0  0
    5.7321   28.7498   53.8424 O   0  0
    5.5060   25.0724   56.6905 C   0  0
    6.8956   24.7585   58.6261 C   0  0
    5.1590   26.4335   54.1277 C   0  0
    9.0959   26.6617   55.8878 Cl  0  0
    5.6838   24.5582   57.9737 C   0  0
    5.3996   31.7922   52.8808 C   0  0
    7.1324   24.1583   60.4156 Br  0  0
    7.5874   32.4732   50.8128 C   0  0
    2.9054   28.6646   50.4830 C   0  0
    5.5668   28.8915   49.1519 H   0  0
    3.3148   29.6726   52.2882 H   0  0
    3.7447   27.0300   52.1284 H   0  0
    8.8754   25.5641   58.4967 H   0  0
    4.5411   24.9581   56.2312 H   0  0
    4.3269   26.4744   54.8294 H   0  0
    4.9840   25.6001   53.4455 H   0  0
    4.8705   24.0542   58.4760 H   0  0
    4.6226   31.3332   53.4916 H   0  0
    5.0828   32.8143   52.6743 H   0  0
    6.2950   31.8490   53.5011 H   0  0
    8.2585   32.2958   51.6532 H   0  0
    7.0420   33.4036   50.9719 H   0  0
    8.1802   32.5582   49.9002 H   0  0
    2.0322   28.1495   50.8856 H   0  0
    3.3641   27.9980   49.7507 H   0  0
    2.5451   29.5446   49.9495 H   0  0
  1  2  2  0
  1  5  1  0
  1  6  1  0
  2  4  1  0
  2 19  1  0
  3  4  1  0
  3  5  2  0
  4 21  1  0
  5 23  1  0
  6  7  1  0
  6 22  1  0
  6 24  1  0
  7  9  1  0
  7 25  1  0
  8 10  2  0
  8 11  1  0
  8 17  1  0
  9 13  2  0
  9 16  1  0
 10 15  1  0
 10 26  1  0
 11 12  1  0
 11 14  2  0
 12 16  1  0
 14 18  1  0
 14 27  1  0
 15 18  2  0
 15 20  1  0
 16 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  1  0
 19 32  1  0
 19 33  1  0
 21 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
M  END
> <Name>
ligand_344

> <OBJECTID>
9223372393340403723

> <activity>
0

> <MY_Bayesian>
-13.6275341664957

> <MY_Bayesian#Enrichment>
7.60885742988219e-002

> <MY_Bayesian#EstPGood>
3.6795568752822e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.265625

$$$$
ligand_325
  SciTegic09172218193D

 62 64  0  0  1  0            999 V2000
    6.0364   27.2219   53.0078 C   0  0
    3.8994   27.2741   51.8879 C   0  0
    4.2217   28.4918   51.2956 C   0  0
    4.7978   26.6322   52.7315 C   0  0
    6.3556   28.4554   52.4198 C   0  0
    5.4591   29.0985   51.5468 C   0  0
    2.5765   29.9706   48.3668 C   0  0
    6.5400   26.2388   55.3277 N   0  3
    7.0533   26.5236   53.8985 C   0  0
    3.2760   29.1057   50.5154 O   0  0
    2.1338   31.0186   49.0800 N   0  0
    2.3228   29.8069   47.1745 O   0  0
    7.5356   25.5705   56.3057 C   0  0  2  0  0  0
    3.4333   28.9339   49.1060 C   0  0
    6.8675   25.0993   57.6154 C   0  0
    4.3025   24.9583   53.4935 Br  0  0
    1.1879   32.0449   48.6350 C   0  0
    5.7234   30.2929   50.8989 O   0  0
    0.0499   32.3319   49.6174 C   0  0
    7.5243   25.1268   58.8545 C   0  0
    5.5729   24.5845   57.5821 C   0  0
    8.7062   26.5579   56.4802 C   0  0
    6.8783   31.0484   51.2580 C   0  0
   -0.2439   31.4863   50.6873 C   0  0
   -0.7155   33.4838   49.4467 C   0  0
    6.9639   32.2942   50.3762 C   0  0
    4.9449   24.1228   58.7323 C   0  0
    6.8987   24.6649   60.0074 C   0  0
   -1.2939   31.7762   51.5522 C   0  0
   -1.7642   33.7755   50.3089 C   0  0
   -2.0562   32.9196   51.3616 C   0  0
    5.6086   24.1596   59.9486 C   0  0
    2.9361   26.8294   51.6788 H   0  0
    7.3138   28.8973   52.6444 H   0  0
    6.2180   27.1048   55.7365 H   0  0
    5.7277   25.6438   55.2410 H   0  0
    7.3320   25.5509   53.4846 H   0  0
    7.9457   27.1359   54.0021 H   0  0
    2.4976   31.1206   50.0172 H   0  0
    7.8696   24.6717   55.7838 H   0  0
    3.1017   27.9323   48.8306 H   0  0
    4.4695   29.0526   48.7869 H   0  0
    0.7471   31.7964   47.6662 H   0  0
    1.7615   32.9580   48.4666 H   0  0
    8.5338   25.4899   58.9616 H   0  0
    5.0279   24.5559   56.6550 H   0  0
    9.4075   26.2803   57.2650 H   0  0
    8.3077   27.5515   56.6880 H   0  0
    9.3150   26.6330   55.5790 H   0  0
    6.7986   31.3509   52.2998 H   0  0
    7.7892   30.4625   51.1391 H   0  0
    0.3216   30.5797   50.8515 H   0  0
   -0.4975   34.1642   48.6391 H   0  0
    7.8064   32.9206   50.6734 H   0  0
    6.0542   32.8914   50.4594 H   0  0
    7.1061   32.0249   49.3291 H   0  0
    3.9350   23.7432   58.6800 H   0  0
    7.4247   24.6997   60.9518 H   0  0
   -1.5169   31.1118   52.3732 H   0  0
   -2.3516   34.6700   50.1601 H   0  0
   -2.8730   33.1460   52.0319 H   0  0
    5.1190   23.8117   60.8478 H   0  0
  1  4  1  0
  1  5  2  0
  1  9  1  0
  2  3  1  0
  2  4  2  0
  2 33  1  0
  3  6  2  0
  3 10  1  0
  4 16  1  0
  5  6  1  0
  5 34  1  0
  6 18  1  0
  7 11  1  0
  7 12  2  0
  7 14  1  0
  8  9  1  0
  8 13  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 14  1  0
 11 17  1  0
 11 39  1  0
 13 15  1  0
 13 22  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 20  2  0
 15 21  1  0
 17 19  1  0
 17 43  1  0
 17 44  1  0
 18 23  1  0
 19 24  2  0
 19 25  1  0
 20 28  1  0
 20 45  1  0
 21 27  2  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 26  1  0
 23 50  1  0
 23 51  1  0
 24 29  1  0
 24 52  1  0
 25 30  2  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 32  1  0
 27 57  1  0
 28 32  2  0
 28 58  1  0
 29 31  2  0
 29 59  1  0
 30 31  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
M  CHG  1   8   1
M  END
> <Name>
ligand_325

> <OBJECTID>
9223372496419618827

> <activity>
0

> <MY_Bayesian>
-13.7921774539847

> <MY_Bayesian#Enrichment>
7.25441287963301e-002

> <MY_Bayesian#EstPGood>
3.50815152384879e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.28125

$$$$
ligand_323
  SciTegic09172218193D

 32 33  0  0  1  0            999 V2000
    6.9236   26.1669   54.2099 C   0  0
    7.3448   26.6894   52.9077 C   0  0
    5.6551   26.0452   54.6773 C   0  0
    5.9278   24.1581   59.2372 C   0  0
    5.3317   24.5125   58.0314 C   0  0
    5.2759   25.6550   55.9469 N   0  0
    6.6103   27.8153   52.2526 C   0  0
    6.0058   25.2990   57.0944 C   0  0
    7.2282   24.5864   59.5128 C   0  0
    8.3052   26.1581   52.3495 O   0  0
    5.9206   28.9013   50.2025 N   0  0
    7.9059   25.3880   58.5964 C   0  0
    4.9316   23.1022   60.4747 Br  0  0
    7.2947   25.7576   57.3989 C   0  0
    8.0128   24.1569   60.9929 Cl  0  0
    6.5419   27.8905   50.8569 C   0  0
    4.3920   26.2765   53.8489 C   0  0
    6.0472   28.8592   53.0014 C   0  0
    5.3600   29.8804   50.9525 C   0  0
    5.4024   29.9042   52.3447 C   0  0
    7.7555   25.8592   54.8165 H   0  0
    4.3189   24.1836   57.8489 H   0  0
    4.2877   25.4876   56.0796 H   0  0
    8.9006   25.7444   58.8255 H   0  0
    7.8224   26.4415   56.7562 H   0  0
    6.9918   27.1304   50.2327 H   0  0
    4.5764   26.2460   52.7762 H   0  0
    3.9422   27.2395   54.0937 H   0  0
    3.6437   25.5035   54.0338 H   0  0
    6.0972   28.8655   54.0815 H   0  0
    4.8661   30.6726   50.4080 H   0  0
    4.9459   30.7098   52.9015 H   0  0
  1  2  1  0
  1  3  2  0
  1 21  1  0
  2  7  1  0
  2 10  2  0
  3  6  1  0
  3 17  1  0
  4  5  2  0
  4  9  1  0
  4 13  1  0
  5  8  1  0
  5 22  1  0
  6  8  1  0
  6 23  1  0
  7 16  2  0
  7 18  1  0
  8 14  2  0
  9 12  2  0
  9 15  1  0
 11 16  1  0
 11 19  2  0
 12 14  1  0
 12 24  1  0
 14 25  1  0
 16 26  1  0
 17 27  1  0
 17 28  1  0
 17 29  1  0
 18 20  2  0
 18 30  1  0
 19 20  1  0
 19 31  1  0
 20 32  1  0
M  END
> <Name>
ligand_323

> <OBJECTID>
9223372449174978571

> <activity>
0

> <MY_Bayesian>
-14.7515745640996

> <MY_Bayesian#Enrichment>
5.50356689605e-002

> <MY_Bayesian#EstPGood>
2.66146232828676e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.296875

$$$$
ligand_527
  SciTegic09172218193D

 19 20  0  0  1  0            999 V2000
    5.2321   28.4872   51.0426 N   0  3
    4.3936   30.7092   50.6880 C   0  0
    4.0591   27.9437   50.6888 C   0  0
    5.4639   29.8514   51.0752 C   0  0
    2.9946   28.7506   50.3217 C   0  0
    3.1426   30.1388   50.3099 C   0  0
    6.1628   27.6888   51.3423 O   0  5
    1.6717   31.2457   49.7880 Br  0  0
    1.8162   28.1580   49.9594 O   0  0
    4.6423   32.1051   50.6999 C   0  0
    6.7060   30.4045   51.4750 C   0  0
    5.8747   32.6240   51.0887 C   0  0
    6.9005   31.7792   51.4792 C   0  0
    4.0193   26.8652   50.7047 H   0  0
    1.9062   27.2022   49.8622 H   0  0
    3.8567   32.7831   50.4089 H   0  0
    7.5060   29.7513   51.7841 H   0  0
    6.0348   33.6919   51.0959 H   0  0
    7.8526   32.1909   51.7836 H   0  0
  1  3  2  0
  1  4  1  0
  1  7  1  0
  2  4  2  0
  2  6  1  0
  2 10  1  0
  3  5  1  0
  3 14  1  0
  4 11  1  0
  5  6  2  0
  5  9  1  0
  6  8  1  0
  9 15  1  0
 10 12  2  0
 10 16  1  0
 11 13  2  0
 11 17  1  0
 12 13  1  0
 12 18  1  0
 13 19  1  0
M  CHG  2   1   1   7  -1
M  END
> <Name>
ligand_527

> <OBJECTID>
9223372187181973515

> <activity>
0

> <MY_Bayesian>
-15.7419175696794

> <MY_Bayesian#Enrichment>
4.1536821093911e-002

> <MY_Bayesian#EstPGood>
2.00867340519788e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.3125

$$$$
ligand_286
  SciTegic09172218193D

 43 46  0  0  1  0            999 V2000
    5.1027   26.2710   54.9336 N   0  0
    6.2620   25.8450   55.3898 C   0  0
    4.1985   29.9111   51.1508 N   0  0
    7.2858   25.8252   54.4735 O   0  0
    3.7311   29.0293   50.2115 C   0  0
    4.1381   31.2572   51.2022 C   0  0
    5.3599   26.5600   53.6265 C   0  0
    5.4368   31.8583   51.2909 C   0  0
    6.6995   26.2790   53.3278 C   0  0
    6.5226   25.3577   56.7747 C   0  0
    4.5244   27.0645   52.6279 C   0  0
    6.7379   31.2780   50.2879 S   0  0
    4.2042   27.7581   50.3382 N   0  0
    5.5058   24.7189   57.4879 C   0  0
    5.7287   24.2291   58.7674 C   0  0
    2.7050   29.3579   48.9312 S   0  0
    5.0499   27.2553   51.3442 C   0  0
    3.1067   31.9302   51.1690 O   0  0
    6.9702   24.3990   59.3716 C   0  0
    5.8287   32.9580   52.0439 C   0  0
    7.7854   32.5118   50.8893 C   0  0
    7.7628   25.5468   57.3828 C   0  0
    7.1531   33.3289   51.8076 C   0  0
    7.2536   26.4665   52.0524 C   0  0
    7.9811   25.0836   58.6794 C   0  0
    4.3077   23.3576   59.6925 Br  0  0
    6.3901   26.9543   51.0603 C   0  0
    7.1137   23.8756   60.6400 O   0  0
    8.2682   24.2164   61.3804 C   0  0
    4.9010   29.5192   51.7638 H   0  0
    3.5059   27.3140   52.8504 H   0  0
    3.9084   27.0958   49.6327 H   0  0
    4.5146   24.6115   57.0848 H   0  0
    5.1762   33.4776   52.7284 H   0  0
    8.8043   32.5634   50.5344 H   0  0
    8.5576   26.0544   56.8566 H   0  0
    7.6451   34.1582   52.2881 H   0  0
    8.2884   26.2432   51.8406 H   0  0
    8.9543   25.2445   59.1190 H   0  0
    6.7799   27.1181   50.0646 H   0  0
    8.2148   23.7592   62.3644 H   0  0
    8.3182   25.2992   61.4916 H   0  0
    9.1771   23.8542   60.9053 H   0  0
  1  2  2  0
  1  7  1  0
  2  4  1  0
  2 10  1  0
  3  5  1  0
  3  6  1  0
  3 30  1  0
  4  9  1  0
  5 13  1  0
  5 16  2  0
  6  8  1  0
  6 18  2  0
  7  9  1  0
  7 11  2  0
  8 12  1  0
  8 20  2  0
  9 24  2  0
 10 14  2  0
 10 22  1  0
 11 17  1  0
 11 31  1  0
 12 21  1  0
 13 17  1  0
 13 32  1  0
 14 15  1  0
 14 33  1  0
 15 19  2  0
 15 26  1  0
 17 27  2  0
 19 25  1  0
 19 28  1  0
 20 23  1  0
 20 34  1  0
 21 23  2  0
 21 35  1  0
 22 25  2  0
 22 36  1  0
 23 37  1  0
 24 27  1  0
 24 38  1  0
 25 39  1  0
 27 40  1  0
 28 29  1  0
 29 41  1  0
 29 42  1  0
 29 43  1  0
M  END
> <Name>
ligand_286

> <OBJECTID>
9223372101282627595

> <activity>
0

> <MY_Bayesian>
-15.934383337017

> <MY_Bayesian#Enrichment>
3.93457448311626e-002

> <MY_Bayesian#EstPGood>
1.90271545025972e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.328125

$$$$
ligand_419
  SciTegic09172218193D

 51 54  0  0  1  0            999 V2000
    6.4142   27.2422   52.3366 N   0  0
    6.1148   28.4063   51.6383 C   0  0
    7.0038   26.3578   51.5209 N   0  0
    7.0135   26.9583   50.2858 N   0  0
    6.4563   28.2290   50.3786 N   0  0
    5.4660   29.7107   52.1627 C   0  0
    6.0815   26.8039   53.6335 C   0  0
    4.0184   29.6622   51.8798 N   0  0
    7.0126   26.7765   54.6807 C   0  0
    4.8058   26.2837   53.8581 C   0  0
    3.1637   30.1982   50.9002 C   0  0
    1.2224   31.3153   49.2285 C   0  0
   -0.0940   32.1580   48.1449 Br  0  0
    5.5070   29.8728   53.7166 C   0  0
    6.2277   30.9524   51.5816 C   0  0
    1.8212   29.8287   51.0230 C   0  0
    3.5259   31.0892   49.8880 C   0  0
    0.8510   30.3868   50.1953 C   0  0
    2.5587   31.6528   49.0613 C   0  0
    5.4284   25.6599   56.1116 C   0  0
    6.6973   26.1580   55.8881 C   0  0
    4.4878   25.7539   55.0998 C   0  0
    8.3734   27.4087   54.5722 C   0  0
    3.7647   26.2534   52.7605 C   0  0
    5.7413   32.3377   52.0733 C   0  0
    4.9559   31.2364   54.2107 C   0  0
    5.7086   32.4093   53.6045 C   0  0
    3.5238   29.1066   52.5607 H   0  0
    4.9351   29.0891   54.2135 H   0  0
    6.5313   29.7578   54.0727 H   0  0
    6.3076   30.9155   50.4985 H   0  0
    7.2714   30.8616   51.8876 H   0  0
    1.5119   29.1328   51.7891 H   0  0
    4.5345   31.4033   49.7281 H   0  0
   -0.1850   30.1161   50.3200 H   0  0
    2.8408   32.3691   48.3034 H   0  0
    5.1680   25.2168   57.0621 H   0  0
    7.4262   26.1132   56.6852 H   0  0
    3.5060   25.3580   55.2839 H   0  0
    9.1061   26.6192   54.7142 H   0  0
    8.5110   28.1521   55.3583 H   0  0
    8.5486   27.8988   53.6156 H   0  0
    4.1676   25.7580   51.8789 H   0  0
    3.5059   27.2615   52.4653 H   0  0
    2.8532   25.7567   53.0880 H   0  0
    6.3901   33.1221   51.6806 H   0  0
    4.7443   32.5576   51.6971 H   0  0
    4.9771   31.2866   55.3003 H   0  0
    3.9201   31.3580   53.9064 H   0  0
    5.2971   33.3615   53.9422 H   0  0
    6.7060   32.3342   53.9947 H   0  0
  1  2  1  0
  1  3  1  0
  1  7  1  0
  2  5  2  0
  2  6  1  0
  3  4  2  0
  4  5  1  0
  6  8  1  0
  6 14  1  0
  6 15  1  0
  7  9  2  0
  7 10  1  0
  8 11  1  0
  8 28  1  0
  9 21  1  0
  9 23  1  0
 10 22  2  0
 10 24  1  0
 11 16  2  0
 11 17  1  0
 12 13  1  0
 12 18  2  0
 12 19  1  0
 14 26  1  0
 14 29  1  0
 14 30  1  0
 15 25  1  0
 15 31  1  0
 15 32  1  0
 16 18  1  0
 16 33  1  0
 17 19  2  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 21  2  0
 20 22  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 27  1  0
 25 46  1  0
 25 47  1  0
 26 27  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
M  END
> <Name>
ligand_419

> <OBJECTID>
9223372492124651531

> <activity>
0

> <MY_Bayesian>
-15.9781215510282

> <MY_Bayesian#Enrichment>
3.88650825729305e-002

> <MY_Bayesian#EstPGood>
1.87947117037585e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.34375

$$$$
ligand_490
  SciTegic09172218193D

 56 58  0  0  1  0            999 V2000
    4.1494   30.0717   50.1225 C   0  0
    3.2171   31.0524   50.5623 C   0  0
    1.9878   30.7227   49.9986 N   0  0
    2.1158   29.5536   49.2690 C   0  0
    3.4222   29.1410   49.3306 C   0  0
    5.4868   30.1760   50.5266 C   0  0
    3.5992   32.0869   51.4309 C   0  0
    5.8902   31.2660   51.2971 C   0  0
    4.9461   32.1581   51.8063 C   0  0
    6.3331   29.1369   50.2225 O   0  0
    0.7945   31.4483   50.1544 C   0  0
    5.1943   26.3782   53.3046 N   0  3
    5.5059   33.4634   53.0877 Br  0  0
    6.4576   28.1849   51.2855 C   0  0
    7.2179   31.4213   51.5948 O   0  0
    5.8742   26.8120   50.8784 C   0  0  2  0  0  0
    5.7449   25.7603   52.0018 C   0  0
    0.9520   28.8985   48.5740 C   0  0
    6.7044   26.2387   49.8879 O   0  0
    5.0546   25.4422   54.5204 C   0  0
    0.5338   32.5456   49.3380 C   0  0
   -0.1493   31.0344   51.0874 C   0  0
    7.8812   32.3803   50.7754 C   0  0
    6.3197   24.5877   54.7189 C   0  0
    4.8032   26.3329   55.7382 C   0  0
   -0.6316   33.2806   49.5192 C   0  0
   -1.2946   31.7935   51.2915 C   0  0
   -1.5352   32.9172   50.5095 C   0  0
    3.7999   28.2566   48.8469 H   0  0
    2.8790   32.7967   51.8103 H   0  0
    4.2897   26.7910   53.1167 H   0  0
    5.8078   27.1322   53.5817 H   0  0
    5.9897   28.5424   52.2052 H   0  0
    7.5059   28.0750   51.5421 H   0  0
    4.8820   26.9620   50.4522 H   0  0
    6.7083   25.3235   52.2539 H   0  0
    5.0205   24.9880   51.7412 H   0  0
    1.2840   28.1206   47.8880 H   0  0
    0.3532   29.6121   48.0074 H   0  0
    0.3060   28.4119   49.3000 H   0  0
    7.6207   26.2456   50.1796 H   0  0
    4.1852   24.8218   54.2912 H   0  0
    1.2470   32.8489   48.5852 H   0  0
    0.0251   30.1509   51.6835 H   0  0
    7.9648   32.0277   49.7461 H   0  0
    8.8879   32.5584   51.1512 H   0  0
    7.3709   33.3452   50.7696 H   0  0
    6.3398   23.7581   54.0153 H   0  0
    6.3490   24.1581   55.7187 H   0  0
    7.2352   25.1695   54.6044 H   0  0
    3.9060   26.9428   55.6361 H   0  0
    5.6465   27.0023   55.8877 H   0  0
    4.7060   25.7396   56.6487 H   0  0
   -0.8268   34.1470   48.9024 H   0  0
   -2.0080   31.4997   52.0475 H   0  0
   -2.4320   33.5003   50.6605 H   0  0
  1  2  2  0
  1  5  1  0
  1  6  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3 11  1  0
  4  5  2  0
  4 18  1  0
  5 29  1  0
  6  8  2  0
  6 10  1  0
  7  9  2  0
  7 30  1  0
  8  9  1  0
  8 15  1  0
  9 13  1  0
 10 14  1  0
 11 21  2  0
 11 22  1  0
 12 17  1  0
 12 20  1  0
 12 31  1  0
 12 32  1  0
 14 16  1  0
 14 33  1  0
 14 34  1  0
 15 23  1  0
 16 17  1  0
 16 19  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 24  1  0
 20 25  1  0
 20 42  1  0
 21 26  1  0
 21 43  1  0
 22 27  2  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 28  2  0
 26 54  1  0
 27 28  1  0
 27 55  1  0
 28 56  1  0
M  CHG  1  12   1
M  END
> <Name>
ligand_490

> <OBJECTID>
9223372462059880459

> <activity>
0

> <MY_Bayesian>
-16.0898746569712

> <MY_Bayesian#Enrichment>
3.76649920554181e-002

> <MY_Bayesian#EstPGood>
1.82143615847864e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.359375

$$$$
ligand_278
  SciTegic09172218193D

 40 42  0  0  1  0            999 V2000
    7.0288   26.0805   55.5186 C   0  0
    7.3609   25.4999   57.5527 N   0  0
    7.9069   26.1575   56.5106 N   0  0
    6.1179   24.9470   57.2285 C   0  0
    5.9432   25.2524   55.8598 C   0  0
    7.2382   26.7922   54.2725 C   0  0
    6.3230   27.7511   53.9463 N   0  0
    5.3934   24.2769   58.1394 N   0  0
    7.9086   25.3590   58.7988 C   0  0
    6.1579   28.7094   51.6457 C   0  0  2  0  0  0
    7.1804   24.6516   59.7499 C   0  0
    6.7052   28.8906   53.0918 C   0  0
    6.3023   30.0521   50.9014 C   0  0
    5.9258   24.1564   59.3893 C   0  0
    8.3051   26.6400   53.6674 O   0  0
    6.9927   30.1562   49.8878 O   0  0
    7.8952   24.3472   61.4839 Br  0  0
    4.8636   27.5598   54.0292 C   0  0
    5.6314   31.0698   51.4929 O   0  0
    4.6907   28.2018   51.5855 C   0  0
    4.4396   27.0904   52.6194 C   0  0
    5.7489   32.4038   51.0126 C   0  0
    7.0051   33.0787   51.5858 C   0  0
    5.1224   24.9605   55.2226 H   0  0
    8.8774   25.7997   58.9794 H   0  0
    6.7887   27.9760   51.1422 H   0  0
    6.2802   29.7847   53.5522 H   0  0
    7.7861   29.0385   53.0900 H   0  0
    5.3287   23.6137   60.1093 H   0  0
    4.3922   28.5178   54.2540 H   0  0
    4.5216   26.8795   54.8006 H   0  0
    3.9860   29.0116   51.7886 H   0  0
    4.4539   27.8348   50.5849 H   0  0
    4.9830   26.1856   52.3386 H   0  0
    3.3915   26.8051   52.6092 H   0  0
    5.7528   32.4296   49.9198 H   0  0
    4.8642   32.9530   51.3326 H   0  0
    7.0673   34.1231   51.2802 H   0  0
    7.9159   32.5815   51.2487 H   0  0
    6.9929   33.0511   52.6766 H   0  0
  1  3  2  0
  1  5  1  0
  1  6  1  0
  2  3  1  0
  2  4  1  0
  2  9  1  0
  4  5  2  0
  4  8  1  0
  5 24  1  0
  6  7  1  0
  6 15  2  0
  7 12  1  0
  7 18  1  0
  8 14  2  0
  9 11  2  0
  9 25  1  0
 10 12  1  0
 10 13  1  0
 10 20  1  0
 10 26  1  0
 11 14  1  0
 11 17  1  0
 12 27  1  0
 12 28  1  0
 13 16  2  0
 13 19  1  0
 14 29  1  0
 18 21  1  0
 18 30  1  0
 18 31  1  0
 19 22  1  0
 20 21  1  0
 20 32  1  0
 20 33  1  0
 21 34  1  0
 21 35  1  0
 22 23  1  0
 22 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 23 40  1  0
M  END
> <Name>
ligand_278

> <OBJECTID>
9223372474944782347

> <activity>
0

> <MY_Bayesian>
-16.3781610726482

> <MY_Bayesian#Enrichment>
3.47469545113331e-002

> <MY_Bayesian#EstPGood>
1.68032318315199e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.375

$$$$
ligand_273
  SciTegic09172218193D

 50 53  0  0  1  0            999 V2000
    6.5649   25.4159   55.6383 C   0  0
    7.4799   25.6435   54.7803 N   0  0
    5.2913   25.3587   55.1387 O   0  0
    6.8420   25.7573   53.5012 C   0  0  2  0  0  0
    7.1614   27.0691   52.7842 C   0  0
    6.2267   27.9269   52.3273 C   0  0
    5.3336   25.4924   53.7389 C   0  0  2  0  0  0
    6.7262   25.1919   57.0869 C   0  0
    4.3914   26.5673   53.2173 C   0  0
    4.8112   27.6579   52.5520 C   0  0
    5.7201   24.5582   57.8299 C   0  0
    6.7059   29.0740   51.7581 N   0  0
    6.0403   30.0707   51.1374 C   0  0
    5.8844   24.3130   59.1930 C   0  0
    7.0810   24.7006   59.8152 C   0  0
    7.9042   25.5924   57.7278 C   0  0
    4.9250   29.9727   50.6251 O   0  0
    8.0791   25.3461   59.0846 C   0  0
    5.9093   32.4825   51.6604 O   0  0
    6.7571   31.4318   51.1743 C   0  0
    5.6275   32.6009   53.0121 C   0  0
    4.9972   33.0727   55.7015 C   0  0
    4.5858   33.3584   57.5375 Br  0  0
    5.5061   31.5363   53.9124 C   0  0
    5.4246   33.8932   53.4880 C   0  0
    5.1078   34.1382   54.8164 C   0  0
    5.1847   31.7797   55.2376 C   0  0
    4.7538   23.6469   59.9727 C   0  0
    7.3198   24.4324   61.2897 C   0  0
    7.2399   24.9580   52.8809 H   0  0
    8.2080   27.2998   52.6494 H   0  0
    5.0317   24.5521   53.2932 H   0  0
    3.3400   26.4122   53.3724 H   0  0
    4.0604   28.3583   52.2154 H   0  0
    4.7916   24.2703   57.3633 H   0  0
    7.6450   29.2980   52.0470 H   0  0
    8.6978   26.0836   57.1797 H   0  0
    9.0003   25.6485   59.5622 H   0  0
    7.0506   31.6730   50.1527 H   0  0
    7.6799   31.4003   51.7587 H   0  0
    5.6211   30.5091   53.6317 H   0  0
    5.5063   34.7228   52.8045 H   0  0
    4.9569   35.1507   55.1374 H   0  0
    5.0579   30.9526   55.8987 H   0  0
    5.1026   22.7361   60.4593 H   0  0
    3.9096   23.3774   59.3347 H   0  0
    4.3789   24.3251   60.7416 H   0  0
    6.5775   24.9608   61.8848 H   0  0
    8.3054   24.7631   61.6123 H   0  0
    7.2422   23.3646   61.4897 H   0  0
  1  2  2  0
  1  3  1  0
  1  8  1  0
  2  4  1  0
  3  7  1  0
  4  5  1  0
  4  7  1  0
  4 30  1  0
  5  6  2  0
  5 31  1  0
  6 10  1  0
  6 12  1  0
  7  9  1  0
  7 32  1  0
  8 11  2  0
  8 16  1  0
  9 10  2  0
  9 33  1  0
 10 34  1  0
 11 14  1  0
 11 35  1  0
 12 13  1  0
 12 36  1  0
 13 17  2  0
 13 20  1  0
 14 15  2  0
 14 28  1  0
 15 18  1  0
 15 29  1  0
 16 18  2  0
 16 37  1  0
 18 38  1  0
 19 20  1  0
 19 21  1  0
 20 39  1  0
 20 40  1  0
 21 24  1  0
 21 25  2  0
 22 23  1  0
 22 26  2  0
 22 27  1  0
 24 27  2  0
 24 41  1  0
 25 26  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
M  END
> <Name>
ligand_273

> <OBJECTID>
9223372324620926987

> <activity>
0

> <MY_Bayesian>
-16.4512671214493

> <MY_Bayesian#Enrichment>
3.40457856007311e-002

> <MY_Bayesian#EstPGood>
1.64641545246424e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.390625

$$$$
ligand_554
  SciTegic09172218193D

 21 22  0  0  1  0            999 V2000
    6.4894   27.3475   52.2088 C   0  0
    6.3054   27.9668   53.4688 C   0  0
    6.4733   28.1099   51.0168 C   0  0
    6.2636   29.4937   51.0606 C   0  0
    6.0582   29.3508   53.4787 C   0  0
    6.0403   30.0917   52.2977 C   0  0
    6.7038   26.0402   51.8992 N   0  0
    6.7057   27.3106   49.9424 N   0  0
    6.8455   26.0460   50.5113 O   0  0
    6.3257   27.2614   54.6880 N   0  0
    7.2938   26.4124   55.0861 C   0  0
    8.3045   26.1584   54.4299 O   0  0
    6.3065   30.5581   49.4878 Br  0  0
    5.8645   30.0259   54.6572 O   0  0
    7.1062   25.7506   56.4475 C   0  0
    5.8708   31.1582   52.3358 H   0  0
    5.5888   27.4857   55.3408 H   0  0
    5.6483   30.9519   54.5354 H   0  0
    6.1388   25.9967   56.8878 H   0  0
    7.8908   26.0752   57.1333 H   0  0
    7.1664   24.6651   56.3458 H   0  0
  1  2  1  0
  1  3  1  0
  1  7  2  0
  2  5  2  0
  2 10  1  0
  3  4  1  0
  3  8  2  0
  4  6  2  0
  4 13  1  0
  5  6  1  0
  5 14  1  0
  6 16  1  0
  7  9  1  0
  8  9  1  0
 10 11  1  0
 10 17  1  0
 11 12  2  0
 11 15  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
 15 21  1  0
M  END
> <Name>
ligand_554

> <OBJECTID>
9223372281671254027

> <activity>
0

> <MY_Bayesian>
-16.5069136017343

> <MY_Bayesian#Enrichment>
3.35221572744352e-002

> <MY_Bayesian#EstPGood>
1.62109338241798e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.40625

$$$$
ligand_311
  SciTegic09172218193D

 45 46  0  0  1  0            999 V2000
    5.2463   28.0977   52.6794 C   0  0
    6.0436   26.9966   53.3336 C   0  0
    5.3575   29.4356   53.0982 C   0  0
    4.4470   27.8346   51.5518 C   0  0
    4.7461   30.4719   52.3752 C   0  0
    3.9731   30.1800   51.2498 C   0  0
    7.2656   26.5425   52.6125 C   0  0
    3.8119   28.8579   50.8520 C   0  0
    5.7107   26.4167   54.5319 C   0  0
    6.4246   25.3903   55.1388 N   0  0
    8.3008   26.1624   53.1733 O   0  0
    6.3108   29.8633   54.6878 Br  0  0
    4.8911   31.7742   52.7841 O   0  0
    4.3066   26.5584   51.0973 O   0  0
    3.1186   31.5620   50.2494 Br  0  0
    7.3105   25.5643   56.2921 C   0  0
    7.1171   26.5569   51.2759 O   0  0
    6.7970   25.1436   57.6721 C   0  0
    4.4771   26.7962   55.3415 C   0  0
    8.0867   25.9991   50.4163 C   0  0
    7.6545   25.3115   58.7592 C   0  0
    5.5491   24.5586   57.8918 C   0  0
    7.5393   25.9977   48.9968 C   0  0
    7.2763   24.9135   60.0359 C   0  0
    5.1692   24.1571   59.1675 C   0  0
    6.0297   24.3373   60.2408 C   0  0
    3.2112   28.6307   49.9833 H   0  0
    6.9619   24.8812   54.4494 H   0  0
    4.9657   31.8491   53.7381 H   0  0
    3.6685   26.4176   50.3837 H   0  0
    8.2055   24.9724   56.0964 H   0  0
    7.6540   26.6003   56.3291 H   0  0
    3.7665   25.9709   55.3092 H   0  0
    3.9635   27.6798   54.9631 H   0  0
    4.7257   26.9712   56.3872 H   0  0
    9.0192   26.5545   50.4897 H   0  0
    8.3075   24.9746   50.6907 H   0  0
    8.6324   25.7507   58.6175 H   0  0
    4.8504   24.4299   57.0859 H   0  0
    8.3057   25.6977   48.2923 H   0  0
    7.1950   26.9666   48.7002 H   0  0
    6.6755   25.3580   48.8833 H   0  0
    7.9535   25.0557   60.8657 H   0  0
    4.1981   23.7122   59.3265 H   0  0
    5.7280   24.0308   61.2321 H   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  7  1  0
  2  9  2  0
  3  5  1  0
  3 12  1  0
  4  8  2  0
  4 14  1  0
  5  6  2  0
  5 13  1  0
  6  8  1  0
  6 15  1  0
  7 11  2  0
  7 17  1  0
  8 27  1  0
  9 10  1  0
  9 19  1  0
 10 16  1  0
 10 28  1  0
 13 29  1  0
 14 30  1  0
 16 18  1  0
 16 31  1  0
 16 32  1  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 20 23  1  0
 20 36  1  0
 20 37  1  0
 21 24  1  0
 21 38  1  0
 22 25  2  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 26  2  0
 24 43  1  0
 25 26  1  0
 25 44  1  0
 26 45  1  0
M  END
> <Name>
ligand_311

> <OBJECTID>
9223372294556155915

> <activity>
0

> <MY_Bayesian>
-16.9332148898272

> <MY_Bayesian#Enrichment>
2.97840790311651e-002

> <MY_Bayesian#EstPGood>
1.44032417196663e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.421875

$$$$
ligand_319
  SciTegic09172218193D

 42 44  0  0  1  0            999 V2000
    6.2355   27.3666   52.2995 C   0  0
    4.2096   28.0845   51.2731 C   0  0  2  0  0  0
    6.0003   26.5074   51.3964 N   0  0
    5.2404   28.5395   52.3455 C   0  0  2  0  0  0
    4.8973   26.9366   50.6880 N   0  0
    3.8504   29.1075   50.1860 C   0  0
    5.8127   29.9718   52.2560 C   0  0
    7.3293   27.1486   53.2308 C   0  0
    5.3614   30.9527   53.1402 C   0  0
    4.6634   29.3598   49.2897 O   0  0
    2.5669   29.8721   50.2605 C   0  0
    8.3059   26.4420   52.9634 O   0  0
    5.7577   32.2765   52.9820 C   0  0
    7.1505   27.7607   54.4206 O   0  0
    5.1060   33.6050   54.1826 Br  0  0
    6.7075   30.3372   51.2465 C   0  0
    7.1062   31.6606   51.0830 C   0  0
    2.4145   31.0469   49.5170 C   0  0
    1.4893   29.4276   51.0288 C   0  0
    6.6208   32.6315   51.9497 C   0  0
    8.0819   27.5802   55.4831 C   0  0
    7.9068   26.2253   56.1920 C   0  0
    1.2332   31.7719   49.5628 C   0  0
    0.3143   30.1584   51.0810 C   0  0
    0.1860   31.3360   50.3566 C   0  0
    3.3219   27.6924   51.7615 H   0  0
    4.7091   28.4748   53.2979 H   0  0
    4.3349   26.1448   50.3890 H   0  0
    4.6905   30.6973   53.9441 H   0  0
    7.0673   29.5894   50.5555 H   0  0
    7.7876   31.9311   50.2895 H   0  0
    3.2146   31.4200   48.8967 H   0  0
    1.5203   28.5150   51.6001 H   0  0
    6.9257   33.6617   51.8335 H   0  0
    9.1058   27.6999   55.1263 H   0  0
    7.9093   28.3850   56.1967 H   0  0
    8.5858   26.1460   57.0417 H   0  0
    8.1181   25.3900   55.5240 H   0  0
    6.8897   26.1063   56.5671 H   0  0
    1.1347   32.6802   48.9861 H   0  0
   -0.4950   29.8071   51.6952 H   0  0
   -0.7315   31.9043   50.4033 H   0  0
  1  3  2  0
  1  4  1  0
  1  8  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  2 26  1  0
  3  5  1  0
  4  7  1  0
  4 27  1  0
  5 28  1  0
  6 10  2  0
  6 11  1  0
  7  9  2  0
  7 16  1  0
  8 12  2  0
  8 14  1  0
  9 13  1  0
  9 29  1  0
 11 18  2  0
 11 19  1  0
 13 15  1  0
 13 20  2  0
 14 21  1  0
 16 17  2  0
 16 30  1  0
 17 20  1  0
 17 31  1  0
 18 23  1  0
 18 32  1  0
 19 24  2  0
 19 33  1  0
 20 34  1  0
 21 22  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
 23 25  2  0
 23 40  1  0
 24 25  1  0
 24 41  1  0
 25 42  1  0
M  END
> <Name>
ligand_319

> <OBJECTID>
9223372118462496779

> <activity>
0

> <MY_Bayesian>
-17.2100263647447

> <MY_Bayesian#Enrichment>
2.75966085363039e-002

> <MY_Bayesian#EstPGood>
1.33454058786065e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.4375

$$$$
ligand_326
  SciTegic09172218193D

 52 55  0  0  1  0            999 V2000
    4.6319   28.9921   51.3716 N   0  0
    6.7260   25.7576   53.3297 N   0  0
    7.8168   26.1451   54.0076 N   0  0
    5.0120   30.0095   52.2254 C   0  0
    5.6940   25.3527   54.1547 C   0  0
    6.2304   25.4384   55.4313 C   0  0
    4.5400   31.2183   51.7449 C   0  0
    3.7382   30.9121   50.6013 C   0  0
    3.8406   29.5141   50.3583 C   0  0
    7.5248   25.9466   55.2736 C   0  0
    6.7697   25.8245   51.8664 C   0  0
    4.9399   27.5868   51.5785 C   0  0
    3.1846   28.9070   49.2764 C   0  0
    2.9367   31.6835   49.7576 C   0  0
    6.4258   27.2277   51.3323 C   0  0  2  0  0  0
    5.3943   24.9595   57.0763 Br  0  0
    2.4299   29.7257   48.4366 C   0  0
    2.2980   31.0925   48.6690 C   0  0
    4.3277   24.8914   53.6769 C   0  0
    5.8316   29.8363   53.5016 C   0  0
    4.8198   32.5543   52.4142 C   0  0
    8.5385   26.2463   56.3471 C   0  0
    6.7059   27.2347   49.9432 O   0  0
    1.4683   31.9492   47.7359 C   0  0
    5.7057   31.1215   54.3520 C   0  0
    5.8971   32.3956   53.5064 C   0  0
    6.0767   25.0912   51.4591 H   0  0
    7.7700   25.5304   51.5457 H   0  0
    4.6642   27.3974   52.6120 H   0  0
    4.2781   26.9672   50.9701 H   0  0
    3.2579   27.8452   49.0881 H   0  0
    2.8155   32.7294   49.9590 H   0  0
    7.0843   27.9579   51.8004 H   0  0
    1.9325   29.2786   47.5891 H   0  0
    4.3068   23.8193   53.4893 H   0  0
    3.9985   25.3570   52.7539 H   0  0
    3.5641   25.1115   54.4204 H   0  0
    6.8755   29.6533   53.2584 H   0  0
    5.4987   28.9816   54.0904 H   0  0
    3.9060   32.9560   52.8497 H   0  0
    5.1733   33.2743   51.6783 H   0  0
    9.5069   26.5600   55.9527 H   0  0
    8.7056   25.3720   56.9778 H   0  0
    8.1889   27.0357   57.0092 H   0  0
    7.6344   27.0286   49.8022 H   0  0
    1.2900   32.9431   48.1539 H   0  0
    0.4978   31.4876   47.5511 H   0  0
    1.9848   32.0750   46.7841 H   0  0
    4.7239   31.1530   54.8295 H   0  0
    6.4313   31.0956   55.1646 H   0  0
    6.8722   32.3757   53.0199 H   0  0
    5.9021   33.2777   54.1471 H   0  0
  1  4  1  0
  1  9  1  0
  1 12  1  0
  2  3  1  0
  2  5  1  0
  2 11  1  0
  3 10  2  0
  4  7  2  0
  4 20  1  0
  5  6  2  0
  5 19  1  0
  6 10  1  0
  6 16  1  0
  7  8  1  0
  7 21  1  0
  8  9  2  0
  8 14  1  0
  9 13  1  0
 10 22  1  0
 11 15  1  0
 11 27  1  0
 11 28  1  0
 12 15  1  0
 12 29  1  0
 12 30  1  0
 13 17  2  0
 13 31  1  0
 14 18  2  0
 14 32  1  0
 15 23  1  0
 15 33  1  0
 17 18  1  0
 17 34  1  0
 18 24  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 20 25  1  0
 20 38  1  0
 20 39  1  0
 21 26  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 26  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
M  END
> <Name>
ligand_326

> <OBJECTID>
9223372505009553419

> <activity>
0

> <MY_Bayesian>
-17.3825232791961

> <MY_Bayesian#Enrichment>
2.63207505446949e-002

> <MY_Bayesian#EstPGood>
1.27284154712857e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.453125

$$$$
ligand_454
  SciTegic09172218193D

 32 35  0  0  1  0            999 V2000
    5.3552   27.4852   53.7645 N   0  0
    3.9806   28.2589   52.1318 C   0  0
    4.9096   29.2329   52.3895 C   0  0
    5.7686   28.7501   53.5035 C   0  0
    4.3060   27.0996   53.0076 C   0  0
    5.9103   26.6512   54.7433 C   0  0
    4.8970   30.4483   51.7013 C   0  0
    2.9216   28.4896   51.2439 C   0  0
    2.8895   29.6991   50.5342 C   0  0
    3.8837   30.6680   50.7561 C   0  0
    5.1102   26.2306   55.8152 C   0  0
    7.2130   26.1575   54.6113 C   0  0
    5.6167   25.3580   56.7722 C   0  0
    7.7181   25.3269   55.6016 C   0  0
    6.9427   24.9431   56.6917 C   0  0
    3.7380   26.0113   53.0880 O   0  0
    6.6639   29.3580   54.0873 O   0  0
    4.7786   24.9576   57.7891 O   0  0
    7.5060   24.1313   57.6499 O   0  0
    1.6188   27.3580   51.0880 Cl  0  0
    6.0949   31.6634   52.0182 Cl  0  0
    3.8381   32.1580   49.8880 Cl  0  0
    1.6093   30.0064   49.4018 Cl  0  0
    8.3060   26.5580   53.0956 Br  0  0
    6.8378   24.1667   58.9130 C   0  0
    5.3114   24.0275   58.7319 C   0  0
    4.0991   26.5873   55.8879 H   0  0
    8.7060   24.9580   55.4880 H   0  0
    7.2296   23.3734   59.5503 H   0  0
    7.0692   25.1141   59.4036 H   0  0
    4.7944   24.1534   59.6839 H   0  0
    5.0688   23.0271   58.3736 H   0  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  3  2  0
  2  5  1  0
  2  8  1  0
  3  4  1  0
  3  7  1  0
  4 17  2  0
  5 16  2  0
  6 11  2  0
  6 12  1  0
  7 10  2  0
  7 21  1  0
  8  9  2  0
  8 20  1  0
  9 10  1  0
  9 23  1  0
 10 22  1  0
 11 13  1  0
 11 27  1  0
 12 14  2  0
 12 24  1  0
 13 15  2  0
 13 18  1  0
 14 15  1  0
 14 28  1  0
 15 19  1  0
 18 26  1  0
 19 25  1  0
 25 26  1  0
 25 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  1  0
M  END
> <Name>
ligand_454

> <OBJECTID>
9223372358980665355

> <activity>
0

> <MY_Bayesian>
-17.4046552280336

> <MY_Bayesian#Enrichment>
2.61616753365332e-002

> <MY_Bayesian#EstPGood>
1.26514885106648e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.46875

$$$$
ligand_457
  SciTegic09172218193D

 28 31  0  0  1  0            999 V2000
    5.9915   31.7424   52.1315 N   0  0
    5.9618   30.3671   52.2746 C   0  0
    5.5839   30.1152   53.5944 C   0  0
    5.3522   31.3610   54.2780 C   0  0
    5.6173   32.3841   53.3035 C   0  0
    6.3097   29.5073   51.2403 C   0  0
    6.6840   30.0313   50.0420 N   0  0
    6.3697   32.2747   50.9233 C   0  0
    5.5034   33.7497   53.5671 C   0  0
    6.7123   31.3840   49.9010 C   0  0
    4.9424   31.7644   55.5539 C   0  0
    5.4657   28.6376   53.9774 C   0  0
    4.8193   33.1234   55.8322 C   0  0
    5.0955   34.0861   54.8572 C   0  0
    4.2443   33.6462   57.5714 Br  0  0
    6.2626   28.0161   51.5392 C   0  0
    6.3968   27.7607   53.0751 C   0  0
    6.3946   33.3496   50.8241 H   0  0
    5.7240   34.5126   52.8342 H   0  0
    7.0310   31.7598   48.9441 H   0  0
    4.6835   31.0359   56.3011 H   0  0
    5.7177   28.4857   55.0270 H   0  0
    4.4315   28.3090   53.8660 H   0  0
    4.9900   35.1298   55.0881 H   0  0
    5.3081   27.6289   51.1814 H   0  0
    7.0456   27.4897   50.9913 H   0  0
    6.2091   26.7068   53.2836 H   0  0
    7.4311   27.9395   53.3735 H   0  0
  1  2  1  0
  1  5  1  0
  1  8  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  3 12  1  0
  4  5  2  0
  4 11  1  0
  5  9  1  0
  6  7  2  0
  6 16  1  0
  7 10  1  0
  8 10  2  0
  8 18  1  0
  9 14  2  0
  9 19  1  0
 10 20  1  0
 11 13  2  0
 11 21  1  0
 12 17  1  0
 12 22  1  0
 12 23  1  0
 13 14  1  0
 13 15  1  0
 14 24  1  0
 16 17  1  0
 16 25  1  0
 16 26  1  0
 17 27  1  0
 17 28  1  0
M  END
> <Name>
ligand_457

> <OBJECTID>
9223372517894455307

> <activity>
0

> <MY_Bayesian>
-17.4282557634935

> <MY_Bayesian#Enrichment>
2.59931770388496e-002

> <MY_Bayesian#EstPGood>
1.25700046511723e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.484375

$$$$
ligand_330
  SciTegic09172218193D

 45 48  0  0  1  0            999 V2000
    7.2636   26.0768   55.8983 C   0  0
    8.3437   25.9522   58.0421 N   0  0
    6.1910   24.8257   57.8263 C   0  0
    6.0916   25.2662   56.3866 C   0  0
    8.3024   26.3625   56.7299 C   0  0
    7.3004   26.6459   54.5680 C   0  0
    7.3182   25.1786   58.5624 C   0  0
    6.1564   27.2867   54.2563 N   0  0
    5.8714   27.9788   53.0780 C   0  0
    7.5268   24.8073   59.8610 C   0  0
    5.7821   29.3830   53.1176 C   0  0
    5.5330   27.2816   51.9036 C   0  0
    5.2148   24.0725   58.5135 C   0  0
    9.0886   26.4126   59.2210 C   0  0
    6.5970   24.0493   60.5220 C   0  0
    5.1202   24.9668   55.6945 O   0  0
    8.2968   26.5693   53.8391 O   0  0
    8.8217   25.3444   60.2853 C   0  0
    5.1313   27.9997   50.7770 C   0  0
    5.4000   30.0790   51.9683 C   0  0
    5.4467   23.6824   59.8490 C   0  0
    5.0695   29.3912   50.7999 C   0  0
    4.3051   22.5594   60.8295 Br  0  0
    5.5376   25.7605   51.8381 C   0  0
    6.0393   30.1719   54.3977 C   0  0
    4.6246   30.1420   49.5628 C   0  0
    9.1475   26.9567   56.4114 H   0  0
    5.4305   27.2920   54.9548 H   0  0
    4.3068   23.7619   58.0166 H   0  0
    8.7072   27.3572   59.5932 H   0  0
   10.1479   26.5590   59.0592 H   0  0
    6.7672   23.7214   61.5328 H   0  0
    9.5786   24.5616   60.2886 H   0  0
    8.7059   25.7580   61.2776 H   0  0
    4.8303   27.4698   49.8880 H   0  0
    5.3287   31.1566   51.9935 H   0  0
    5.1012   25.3876   50.9110 H   0  0
    4.9602   25.3445   52.6642 H   0  0
    6.5565   25.3803   51.9035 H   0  0
    6.2880   31.2132   54.1891 H   0  0
    6.8684   29.7499   54.9652 H   0  0
    5.1507   30.1595   55.0288 H   0  0
    3.7615   29.6585   49.1038 H   0  0
    5.4351   30.1563   48.8352 H   0  0
    4.3469   31.1705   49.7992 H   0  0
  1  4  1  0
  1  5  2  0
  1  6  1  0
  2  5  1  0
  2  7  1  0
  2 14  1  0
  3  4  1  0
  3  7  2  0
  3 13  1  0
  4 16  2  0
  5 27  1  0
  6  8  1  0
  6 17  2  0
  7 10  1  0
  8  9  1  0
  8 28  1  0
  9 11  2  0
  9 12  1  0
 10 15  2  0
 10 18  1  0
 11 20  1  0
 11 25  1  0
 12 19  2  0
 12 24  1  0
 13 21  2  0
 13 29  1  0
 14 18  1  0
 14 30  1  0
 14 31  1  0
 15 21  1  0
 15 32  1  0
 18 33  1  0
 18 34  1  0
 19 22  1  0
 19 35  1  0
 20 22  2  0
 20 36  1  0
 21 23  1  0
 22 26  1  0
 24 37  1  0
 24 38  1  0
 24 39  1  0
 25 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
M  END
> <Name>
ligand_330

> <OBJECTID>
9223372457764913163

> <activity>
0

> <MY_Bayesian>
-17.8194133105096

> <MY_Bayesian#Enrichment>
2.33633637244104e-002

> <MY_Bayesian#EstPGood>
1.12982568557871e-002

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.5

$$$$
ligand_485
  SciTegic09172218193D

 28 30  0  0  1  0            999 V2000
    6.0149   28.1058   51.4105 C   0  0
    6.0501   28.6905   52.6698 N   0  0
    6.8781   27.0737   51.4219 C   0  0
    5.2062   28.6421   50.4426 N   0  0
    7.4668   26.9595   52.7428 C   0  0
    6.9132   27.9618   53.4334 N   0  0
    5.3588   29.8731   52.9673 C   0  0
    4.4735   29.6956   50.6516 C   0  0
    4.5854   30.3482   51.9596 C   0  0
    8.3013   26.1581   53.1551 O   0  0
    7.3605   25.8831   49.9228 Br  0  0
    3.5609   30.2555   49.6231 C   0  0
    5.5060   30.4690   54.3531 C   0  0
    3.0747   31.5683   49.6891 C   0  0
    3.1702   29.4674   48.5338 C   0  0
    2.3668   29.9847   47.5264 C   0  0
    2.2652   32.0764   48.6791 C   0  0
    1.9302   31.2990   47.5915 C   0  0
    7.0382   28.2630   54.3869 H   0  0
    4.0057   31.2268   52.1921 H   0  0
    5.0179   31.4444   54.4166 H   0  0
    6.5474   30.5876   54.6464 H   0  0
    5.0300   29.8151   55.0808 H   0  0
    3.3402   32.2383   50.4917 H   0  0
    3.5055   28.4440   48.4417 H   0  0
    2.1026   29.3603   46.6881 H   0  0
    1.9062   33.0918   48.6896 H   0  0
    1.3605   31.7583   46.8003 H   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  6  1  0
  2  7  1  0
  3  5  1  0
  3 11  1  0
  4  8  2  0
  5  6  1  0
  5 10  2  0
  6 19  1  0
  7  9  2  0
  7 13  1  0
  8  9  1  0
  8 12  1  0
  9 20  1  0
 12 14  2  0
 12 15  1  0
 13 21  1  0
 13 22  1  0
 13 23  1  0
 14 17  1  0
 14 24  1  0
 15 16  2  0
 15 25  1  0
 16 18  1  0
 16 26  1  0
 17 18  2  0
 17 27  1  0
 18 28  1  0
M  END
> <Name>
ligand_485

> <OBJECTID>
9223372470649815051

> <activity>
0

> <MY_Bayesian>
-18.3591134589733

> <MY_Bayesian#Enrichment>
2.01932362763327e-002

> <MY_Bayesian#EstPGood>
9.76521929336877e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.515625

$$$$
ligand_337
  SciTegic09172218193D

 42 43  0  0  1  0            999 V2000
    5.1407   27.6125   51.5331 S   0  0
    5.7325   31.4719   52.6656 C   0  0
    6.8987   24.4239   60.4967 N   0  3
    6.1401   26.9025   52.7919 N   0  0
    6.0186   27.0559   54.2729 C   0  0  2  0  0  0
    5.5699   29.3460   51.5109 C   0  0
    5.3368   30.1315   52.6390 C   0  0
    5.5012   32.2686   53.9066 C   0  0
    6.8877   24.9230   59.1020 C   0  0
    3.7244   27.5227   51.9004 O   0  0
    5.6358   27.0219   50.2881 O   0  0
    6.9941   26.0025   54.8958 C   0  0  2  0  0  0
    6.3909   31.9963   51.5366 C   0  0
    5.9079   23.8290   60.9104 O   0  5
    7.9050   24.6010   61.1739 O   0  0
    6.9175   25.7432   56.4087 C   0  0
    4.8928   33.3565   53.7948 O   0  0
    6.1591   29.8977   50.3754 C   0  0
    5.8551   24.5563   58.2335 C   0  0
    7.9149   25.7448   58.6208 C   0  0
    6.5790   31.2204   50.3948 C   0  0
    7.9251   26.1573   57.2894 C   0  0
    5.8794   24.9576   56.9047 C   0  0
    5.9060   31.7733   54.9837 O   0  5
    7.1100   33.7581   51.4909 Br  0  0
    4.5462   26.9698   54.7477 C   0  0
    8.3060   26.3372   54.4729 O   0  0
    3.9688   25.7411   54.3673 O   0  0
    6.9180   26.3228   52.4667 H   0  0
    6.3870   28.0494   54.5337 H   0  0
    4.8552   29.6966   53.5030 H   0  0
    6.7846   25.0335   54.4351 H   0  0
    6.3063   29.2960   49.4918 H   0  0
    5.0445   23.9261   58.5717 H   0  0
    8.7270   26.0463   59.2692 H   0  0
    7.0702   31.6443   49.5311 H   0  0
    8.7549   26.7533   56.9417 H   0  0
    5.1064   24.5994   56.2466 H   0  0
    4.4755   27.0795   55.8297 H   0  0
    3.9374   27.7775   54.3443 H   0  0
    8.4263   27.2786   54.6269 H   0  0
    3.0136   25.8224   54.4066 H   0  0
  1  4  1  0
  1  6  1  0
  1 10  2  0
  1 11  2  0
  2  7  2  0
  2  8  1  0
  2 13  1  0
  3  9  1  0
  3 14  1  0
  3 15  2  0
  4  5  1  0
  4 29  1  0
  5 12  1  0
  5 26  1  0
  5 30  1  0
  6  7  1  0
  6 18  2  0
  7 31  1  0
  8 17  2  0
  8 24  1  0
  9 19  1  0
  9 20  2  0
 12 16  1  0
 12 27  1  0
 12 32  1  0
 13 21  2  0
 13 25  1  0
 16 22  2  0
 16 23  1  0
 18 21  1  0
 18 33  1  0
 19 23  2  0
 19 34  1  0
 20 22  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 26 28  1  0
 26 39  1  0
 26 40  1  0
 27 41  1  0
 28 42  1  0
M  CHG  3   3   1  14  -1  24  -1
M  END
> <Name>
ligand_337

> <OBJECTID>
9223372487829684235

> <activity>
0

> <MY_Bayesian>
-18.4512401371476

> <MY_Bayesian#Enrichment>
1.96999296397774e-002

> <MY_Bayesian#EstPGood>
9.52666181704774e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.53125

$$$$
ligand_300
  SciTegic09172218193D

 54 56  0  0  1  0            999 V2000
    5.7358   27.4748   52.6274 C   0  0
    4.4433   27.0380   52.5632 C   0  0
    6.1115   28.7401   51.8030 C   0  0  2  0  0  0
    5.9567   30.0989   52.5379 C   0  0
    3.5076   27.6298   51.7601 N   0  0
    3.7465   28.5172   50.7767 C   0  0
    6.8153   26.8597   53.4496 C   0  0
    6.2012   31.3260   51.8831 C   0  0
    5.5064   30.1512   53.8700 C   0  0
    5.7772   32.5236   52.4541 C   0  0
    5.1600   31.3608   54.4761 C   0  0
    5.1833   32.5251   53.7157 C   0  0
    5.2532   28.6797   50.4898 C   0  0
    2.8552   29.0868   50.1544 O   0  0
    7.9941   27.2067   53.3421 O   0  0
    7.0975   31.4546   50.2067 Br  0  0
    6.4218   25.8899   54.3237 O   0  0
    3.8233   25.8795   53.3342 C   0  0
    4.7063   31.3581   55.7792 O   0  0
    4.5275   33.6131   54.2178 O   0  0
    7.3660   25.1666   55.1198 C   0  0
    7.2788   25.3011   57.7205 C   0  0
    7.7564   25.9310   56.4078 C   0  0
    5.2394   34.8135   54.2363 C   0  0
    5.2459   32.3172   56.6817 C   0  0
    6.0260   24.6958   57.8336 C   0  0
    8.0982   25.3585   58.8481 C   0  0
    7.6855   24.8166   60.0602 C   0  0
    5.6069   24.1592   59.0470 C   0  0
    6.4354   24.2206   60.1614 C   0  0
    7.1551   28.7016   51.4970 H   0  0
    2.5325   27.3975   51.8609 H   0  0
    5.3619   29.2512   54.4467 H   0  0
    5.8726   33.4433   51.8957 H   0  0
    5.3600   29.5424   49.8406 H   0  0
    5.5556   27.8229   49.8897 H   0  0
    2.7687   25.7503   53.0888 H   0  0
    3.8857   26.0555   54.4087 H   0  0
    4.3338   24.9453   53.1022 H   0  0
    6.9264   24.1994   55.3629 H   0  0
    8.2598   24.9475   54.5352 H   0  0
    8.8440   26.0124   56.4388 H   0  0
    7.3979   26.9569   56.3440 H   0  0
    4.8119   35.3598   55.0594 H   0  0
    5.1007   35.3576   53.3081 H   0  0
    6.2987   34.6839   54.4400 H   0  0
    5.1426   31.9377   57.6973 H   0  0
    4.6999   33.2562   56.6471 H   0  0
    6.3008   32.5163   56.5051 H   0  0
    5.3579   24.6541   56.9850 H   0  0
    9.0704   25.8274   58.7901 H   0  0
    8.3375   24.8692   60.9225 H   0  0
    4.6291   23.7058   59.1274 H   0  0
    6.1083   23.8131   61.1091 H   0  0
  1  2  2  0
  1  3  1  0
  1  7  1  0
  2  5  1  0
  2 18  1  0
  3  4  1  0
  3 13  1  0
  3 31  1  0
  4  8  2  0
  4  9  1  0
  5  6  1  0
  5 32  1  0
  6 13  1  0
  6 14  2  0
  7 15  2  0
  7 17  1  0
  8 10  1  0
  8 16  1  0
  9 11  2  0
  9 33  1  0
 10 12  2  0
 10 34  1  0
 11 12  1  0
 11 19  1  0
 12 20  1  0
 13 35  1  0
 13 36  1  0
 17 21  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 25  1  0
 20 24  1  0
 21 23  1  0
 21 40  1  0
 21 41  1  0
 22 23  1  0
 22 26  2  0
 22 27  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 29  1  0
 26 50  1  0
 27 28  2  0
 27 51  1  0
 28 30  1  0
 28 52  1  0
 29 30  2  0
 29 53  1  0
 30 54  1  0
M  END
> <Name>
ligand_300

> <OBJECTID>
9223372311736025099

> <activity>
0

> <MY_Bayesian>
-18.5429870212407

> <MY_Bayesian#Enrichment>
1.92215292772742e-002

> <MY_Bayesian#EstPGood>
9.29531284524638e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.546875

$$$$
ligand_507
  SciTegic09172218193D

 17 18  0  0  1  0            999 V2000
    7.5058   26.1987   53.9940 C   0  0
    8.1147   26.1612   55.1817 N   0  0
    8.0808   26.5580   52.8041 N   0  0
    6.1472   25.8279   53.8192 C   0  0
    5.3792   25.3620   54.8879 C   0  0
    7.1053   26.4666   51.9352 C   0  0
    7.3691   25.7225   56.2340 C   0  0
    5.9157   26.0405   52.4787 N   0  0
    6.0358   25.2922   56.1230 C   0  0
    5.1061   24.5701   57.6269 Br  0  0
    8.0841   25.7445   57.5753 C   0  0
    4.3502   25.0622   54.7606 H   0  0
    7.1726   26.6758   50.8761 H   0  0
    5.0699   25.8972   51.9439 H   0  0
    9.0926   26.1570   57.5047 H   0  0
    8.1581   24.7376   57.9855 H   0  0
    7.5284   26.3574   58.2846 H   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  7  1  0
  3  6  2  0
  4  5  2  0
  4  8  1  0
  5  9  1  0
  5 12  1  0
  6  8  1  0
  6 13  1  0
  7  9  2  0
  7 11  1  0
  8 14  1  0
  9 10  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  0
M  END
> <Name>
ligand_507

> <OBJECTID>
9223372509304520715

> <activity>
0

> <MY_Bayesian>
-19.0831528933035

> <MY_Bayesian#Enrichment>
1.66472029145097e-002

> <MY_Bayesian#EstPGood>
8.05039790832962e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.5625

$$$$
ligand_320
  SciTegic09172218193D

 49 54  0  0  1  0            999 V2000
    5.7863   29.1897   53.3813 C   0  0
    5.3201   28.1494   52.5943 C   0  0
    5.2170   30.4017   53.0314 N   0  0
    4.4701   30.1662   51.8878 C   0  0
    4.5244   28.7731   51.5785 C   0  0
    6.7059   29.0550   54.3675 N   0  0
    5.7058   26.7682   52.9169 C   0  0
    6.6041   26.7415   53.9899 N   0  0
    3.7845   31.0540   51.1635 N   0  0
    3.8937   28.3271   50.4854 N   0  0
    7.1460   27.8762   54.5859 C   0  0
    5.3744   31.6395   53.6963 C   0  0
    3.1738   30.6045   50.0418 C   0  0
    3.2396   29.2244   49.6837 C   0  0
    5.2651   31.6915   55.0871 C   0  0
    6.9471   25.4128   54.5705 C   0  0
    5.2908   25.7584   52.3505 O   0  0
    7.5060   24.1650   56.6512 O   0  0
    5.2798   32.9130   55.7429 C   0  0
    6.9275   25.3536   56.1269 C   0  0  2  0  0  0
    5.4862   32.8227   52.9685 C   0  0
    5.1562   32.9873   57.6420 Br  0  0
    5.4677   34.0425   53.6225 C   0  0
    2.4995   31.5176   49.2062 C   0  0
    2.6484   28.8200   48.4702 C   0  0
    7.2235   24.2108   58.0475 C   0  0
    5.3694   34.0824   55.0031 C   0  0
    5.5394   25.3570   56.7735 C   0  0
    5.7174   24.4822   58.0108 C   0  0
    1.9477   31.0919   48.0051 C   0  0
    2.0392   29.7568   47.6374 C   0  0
    7.9626   27.7575   55.2911 H   0  0
    5.1353   30.7890   55.6553 H   0  0
    7.9424   25.1407   54.2234 H   0  0
    6.2920   24.6218   54.1989 H   0  0
    7.5252   26.1610   56.5510 H   0  0
    5.5518   32.8097   51.8902 H   0  0
    5.5061   34.9579   53.0571 H   0  0
    2.4497   32.5567   49.4941 H   0  0
    2.7068   27.7781   48.1837 H   0  0
    7.7708   25.0233   58.5327 H   0  0
    7.5044   23.2973   58.5632 H   0  0
    5.3767   35.0362   55.4880 H   0  0
    4.7768   24.9583   56.1055 H   0  0
    5.2319   26.3710   57.0218 H   0  0
    5.1665   23.5483   57.8912 H   0  0
    5.3624   24.9579   58.9256 H   0  0
    1.4642   31.8026   47.3504 H   0  0
    1.6352   29.4452   46.6901 H   0  0
  1  2  2  0
  1  3  1  0
  1  6  1  0
  2  5  1  0
  2  7  1  0
  3  4  1  0
  3 12  1  0
  4  5  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7  8  1  0
  7 17  2  0
  8 11  1  0
  8 16  1  0
  9 13  1  0
 10 14  1  0
 11 32  1  0
 12 15  2  0
 12 21  1  0
 13 14  2  0
 13 24  1  0
 14 25  1  0
 15 19  1  0
 15 33  1  0
 16 20  1  0
 16 34  1  0
 16 35  1  0
 18 20  1  0
 18 26  1  0
 19 22  1  0
 19 27  2  0
 20 28  1  0
 20 36  1  0
 21 23  2  0
 21 37  1  0
 23 27  1  0
 23 38  1  0
 24 30  2  0
 24 39  1  0
 25 31  2  0
 25 40  1  0
 26 29  1  0
 26 41  1  0
 26 42  1  0
 27 43  1  0
 28 29  1  0
 28 44  1  0
 28 45  1  0
 29 46  1  0
 29 47  1  0
 30 31  1  0
 30 48  1  0
 31 49  1  0
M  END
> <Name>
ligand_320

> <OBJECTID>
9223372122757464075

> <activity>
0

> <MY_Bayesian>
-19.1932232822274

> <MY_Bayesian#Enrichment>
1.61697716192942e-002

> <MY_Bayesian#EstPGood>
7.81951756644207e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.578125

$$$$
ligand_402
  SciTegic09172218193D

 38 41  0  0  1  0            999 V2000
    5.2571   28.9120   51.9898 N   0  0
    4.3977   28.6402   50.9293 C   0  0
    5.6376   27.6410   52.4181 C   0  0
    4.3657   27.3580   50.6880 N   0  0
    5.1511   26.7214   51.6238 N   0  0
    5.5366   30.1832   52.5478 C   0  0
    5.9763   31.2611   51.7573 C   0  0
    5.9422   32.5525   52.2867 C   0  0
    5.2327   30.3899   53.8935 C   0  0
    6.4439   27.2594   53.6198 C   0  0
    3.5402   29.6045   50.1577 C   0  0
    5.5060   32.7590   53.5955 C   0  0
    6.6118   31.0220   49.9711 Br  0  0
    5.2049   31.6783   54.4157 C   0  0
    5.3385   34.5243   54.2885 Br  0  0
    6.1058   26.0983   54.3223 C   0  0
    2.9090   30.6829   50.7775 C   0  0
    7.5440   27.9983   54.0408 C   0  0
    3.3155   29.3982   48.7951 C   0  0
    8.2889   27.5807   55.1366 C   0  0
    2.5047   30.2580   48.0652 C   0  0
    2.1027   31.5489   50.0492 C   0  0
    6.8492   25.6841   55.4190 C   0  0
    1.9032   31.3404   48.6915 C   0  0
    7.9454   26.4273   55.8270 C   0  0
    6.2315   33.3963   51.6773 H   0  0
    4.9130   29.5656   54.5156 H   0  0
    4.8959   31.8384   55.4382 H   0  0
    5.2578   25.5027   54.0136 H   0  0
    3.0320   30.8520   51.8371 H   0  0
    7.8346   28.8939   53.5113 H   0  0
    3.7704   28.5580   48.2931 H   0  0
    9.1355   28.1579   55.4648 H   0  0
    2.3456   30.0844   47.0108 H   0  0
    1.6256   32.3824   50.5430 H   0  0
    6.5731   24.7859   55.9524 H   0  0
    1.2764   32.0144   48.1257 H   0  0
    8.5270   26.1142   56.6823 H   0  0
  1  2  1  0
  1  3  1  0
  1  6  1  0
  2  4  2  0
  2 11  1  0
  3  5  2  0
  3 10  1  0
  4  5  1  0
  6  7  2  0
  6  9  1  0
  7  8  1  0
  7 13  1  0
  8 12  2  0
  8 26  1  0
  9 14  2  0
  9 27  1  0
 10 16  1  0
 10 18  2  0
 11 17  1  0
 11 19  2  0
 12 14  1  0
 12 15  1  0
 14 28  1  0
 16 23  2  0
 16 29  1  0
 17 22  2  0
 17 30  1  0
 18 20  1  0
 18 31  1  0
 19 21  1  0
 19 32  1  0
 20 25  2  0
 20 33  1  0
 21 24  2  0
 21 34  1  0
 22 24  1  0
 22 35  1  0
 23 25  1  0
 23 36  1  0
 24 37  1  0
 25 38  1  0
M  END
> <Name>
ligand_402

> <OBJECTID>
9223372303146090507

> <activity>
0

> <MY_Bayesian>
-19.4951959340993

> <MY_Bayesian#Enrichment>
1.4659140820185e-002

> <MY_Bayesian#EstPGood>
7.0889937007897e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.59375

$$$$
ligand_408
  SciTegic09172218193D

 34 36  0  0  1  0            999 V2000
    6.3784   25.7574   55.7901 C   0  0
    5.3569   25.4916   56.5662 N   0  0
    7.5240   25.2333   56.2011 N   0  0
    7.2303   24.5540   57.3651 N   0  0
    5.9260   24.7639   57.5323 N   0  0
    6.1816   26.5428   54.6721 N   0  0
    7.1032   26.8719   53.7445 C   0  0
    6.6031   27.7903   52.6599 C   0  0
    6.0885   29.1133   52.9204 C   0  0
    5.6958   29.9293   51.8132 C   0  0
    8.2632   26.4538   53.7039 O   0  0
    5.2205   31.2518   52.0491 C   0  0
    5.6374   24.3680   60.0485 C   0  0
    6.7056   25.0768   60.4565 C   0  0
    5.1453   24.1617   58.6152 C   0  0
    4.7075   32.3995   50.6128 Br  0  0
    5.9695   29.6791   54.2228 C   0  0
    6.7043   27.3335   51.3466 C   0  0
    5.8062   29.3978   50.5066 C   0  0
    6.3060   28.1258   50.2879 C   0  0
    5.5061   30.9729   54.4208 C   0  0
    5.1332   31.7528   53.3403 C   0  0
    5.2410   26.8774   54.5383 H   0  0
    5.0381   23.8805   60.8069 H   0  0
    7.3535   25.6004   59.7693 H   0  0
    6.9497   25.1446   61.5065 H   0  0
    5.0705   23.0950   58.4108 H   0  0
    4.1303   24.5554   58.5596 H   0  0
    6.2761   29.1123   55.0881 H   0  0
    7.1032   26.3505   51.1347 H   0  0
    5.5094   29.9928   49.6569 H   0  0
    6.4118   27.7590   49.2805 H   0  0
    5.4335   31.3727   55.4222 H   0  0
    4.7758   32.7584   53.5041 H   0  0
  1  2  2  0
  1  3  1  0
  1  6  1  0
  2  5  1  0
  3  4  2  0
  4  5  1  0
  5 15  1  0
  6  7  1  0
  6 23  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  8 18  1  0
  9 10  1  0
  9 17  1  0
 10 12  1  0
 10 19  2  0
 12 16  1  0
 12 22  2  0
 13 14  2  0
 13 15  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 17 21  2  0
 17 29  1  0
 18 20  2  0
 18 30  1  0
 19 20  1  0
 19 31  1  0
 20 32  1  0
 21 22  1  0
 21 33  1  0
 22 34  1  0
M  END
> <Name>
ligand_408

> <OBJECTID>
9223372260196417547

> <activity>
0

> <MY_Bayesian>
-19.5516495301765

> <MY_Bayesian#Enrichment>
1.44483951221128e-002

> <MY_Bayesian#EstPGood>
6.98707947918365e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.609375

$$$$
ligand_481
  SciTegic09172218193D

 38 41  0  0  1  0            999 V2000
    5.1919   29.8866   53.3029 N   0  3
    4.5434   30.4325   52.1978 C   0  0
    4.1303   29.3735   51.4101 N   0  0
    5.2359   28.4967   53.1536 C   0  0
    4.5818   28.1964   51.9702 C   0  0
    4.2527   32.1573   51.8878 S   0  0
    5.8158   27.5507   54.1446 C   0  0
    3.3303   29.4697   50.2691 C   0  0
    5.6018   30.6457   54.4867 C   0  0
    4.9649   26.6338   54.7665 C   0  0
    7.1825   27.5558   54.4429 C   0  0
    6.8317   25.7557   56.0074 C   0  0
    7.6921   26.6533   55.3761 C   0  0
    5.4729   25.7421   55.7050 C   0  0
    7.5058   24.5450   57.3093 Br  0  0
    5.9057   32.1078   54.1168 C   0  0
    4.7538   32.8663   53.4878 C   0  0
    1.9483   29.5488   50.4152 C   0  0
    3.9120   29.5216   49.0082 C   0  0
    1.1486   29.6931   49.2908 C   0  0
    3.1059   29.6780   47.8887 C   0  0
    1.7291   29.7638   48.0312 C   0  0
    4.3545   27.2489   51.5012 H   0  0
    4.7982   30.5937   55.2216 H   0  0
    6.4789   30.1825   54.9385 H   0  0
    3.9085   26.6203   54.5388 H   0  0
    7.8457   28.2574   53.9574 H   0  0
    8.7441   26.6581   55.6229 H   0  0
    4.8127   25.0478   56.2046 H   0  0
    6.7140   32.1574   53.3968 H   0  0
    6.2458   32.6306   55.0119 H   0  0
    5.0496   33.8998   53.3013 H   0  0
    3.9061   32.9044   54.1645 H   0  0
    1.4930   29.5066   51.3950 H   0  0
    4.9840   29.4591   48.8905 H   0  0
    0.0775   29.7550   49.3993 H   0  0
    3.5516   29.7459   46.9065 H   0  0
    1.1087   29.8860   47.1587 H   0  0
  1  2  2  0
  1  4  1  0
  1  9  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  3  8  1  0
  4  5  2  0
  4  7  1  0
  5 23  1  0
  6 17  1  0
  7 10  2  0
  7 11  1  0
  8 18  2  0
  8 19  1  0
  9 16  1  0
  9 24  1  0
  9 25  1  0
 10 14  1  0
 10 26  1  0
 11 13  2  0
 11 27  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 13 28  1  0
 14 29  1  0
 16 17  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 20  1  0
 18 34  1  0
 19 21  2  0
 19 35  1  0
 20 22  2  0
 20 36  1  0
 21 22  1  0
 21 37  1  0
 22 38  1  0
M  CHG  1   1   1
M  END
> <Name>
ligand_481

> <OBJECTID>
9223372285966221323

> <activity>
0

> <MY_Bayesian>
-19.8169976784171

> <MY_Bayesian#Enrichment>
1.34999633311199e-002

> <MY_Bayesian#EstPGood>
6.52842865684356e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
0.98

> <%FP>
0.625

$$$$
ligand_2
  SciTegic09172218193D

 47 49  0  0  1  0            999 V2000
    1.8938    0.8467   -8.1947 Br  0  0
    2.9577   -1.2717   -6.2020 O   0  0
    6.0433    5.0659    1.1346 O   0  0
    3.7080   -1.9446   -3.7219 O   0  0
    7.1800    1.9765    2.4618 O   0  0
    4.8066    0.0322   -3.3679 N   0  0
    5.9776    2.4498    0.5596 N   0  0
    3.8279   -2.8538   -7.7947 C   0  0
    3.1948   -1.6352   -7.5062 C   0  0
    3.6607   -2.3767  -10.1685 C   0  0
    4.0605   -3.2153   -9.1253 C   0  0
    2.7829   -0.8009   -8.5531 C   0  0
    3.0180   -1.1718   -9.8770 C   0  0
    5.1436   -0.0455   -2.0036 C   0  0
    3.9778   -0.4701   -5.6028 C   0  0
    5.7599    1.1817   -0.0105 C   0  0
    4.2667   -3.7829   -6.6734 C   0  0
    5.3984    1.1634   -1.3571 C   0  0
    4.1547   -0.8714   -4.1313 C   0  0
    3.9114   -2.7793  -11.6102 C   0  0
    5.2689   -1.2461   -1.2922 C   0  0
    5.8546   -0.0267    0.6927 C   0  0
    5.6164   -1.2368    0.0529 C   0  0
    6.6266    2.7716    1.7011 C   0  0
    6.6443    4.1845    1.9855 C   0  0
    7.2045    4.8863    3.0485 C   0  0
    6.9325    6.2387    2.8348 C   0  0
    6.2185    6.3098    1.6510 C   0  0
    5.0601    0.9005   -3.8153 H   0  0
    5.6217    3.2264    0.0219 H   0  0
    4.5512   -4.1514   -9.3509 H   0  0
    2.6972   -0.5209  -10.6775 H   0  0
    4.9444   -0.5927   -6.0981 H   0  0
    3.7000    0.5820   -5.6831 H   0  0
    4.5564   -4.7655   -7.0478 H   0  0
    5.1197   -3.3577   -6.1441 H   0  0
    3.4582   -3.9266   -5.9556 H   0  0
    5.3143    2.0929   -1.9036 H   0  0
    4.0237   -1.9044  -12.2518 H   0  0
    4.8206   -3.3751  -11.7006 H   0  0
    3.0763   -3.3720  -11.9846 H   0  0
    5.1107   -2.2025   -1.7658 H   0  0
    6.1038   -0.0540    1.7418 H   0  0
    5.7014   -2.1652    0.5981 H   0  0
    7.7473    4.4645    3.8821 H   0  0
    7.2217    7.0653    3.4670 H   0  0
    5.7942    7.1268    1.0859 H   0  0
  1 12  1  0
  2  9  1  0
  2 15  1  0
  3 25  1  0
  3 28  1  0
  4 19  2  0
  5 24  2  0
  6 14  1  0
  6 19  1  0
  6 29  1  0
  7 16  1  0
  7 24  1  0
  7 30  1  0
  8  9  2  0
  8 11  1  0
  8 17  1  0
  9 12  1  0
 10 11  2  0
 10 13  1  0
 10 20  1  0
 11 31  1  0
 12 13  2  0
 13 32  1  0
 14 18  2  0
 14 21  1  0
 15 19  1  0
 15 33  1  0
 15 34  1  0
 16 18  1  0
 16 22  2  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 23  2  0
 21 42  1  0
 22 23  1  0
 22 43  1  0
 23 44  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 45  1  0
 27 28  2  0
 27 46  1  0
 28 47  1  0
M  END
> <Name>
ligand_2

> <OBJECTID>
9223372212951777291

> <activity>
1

> <MY_Bayesian>
-19.8647338585276

> <MY_Bayesian#Enrichment>
1.33364703610704e-002

> <MY_Bayesian#EstPGood>
6.4493653168415e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.625

$$$$
ligand_538
  SciTegic09172218193D

 22 23  0  0  0  0            999 V2000
    6.0418   28.4784   52.6233 C   0  0
    5.1315   27.4159   52.7230 C   0  0
    7.1446   28.5580   53.4652 O   0  0
    5.3885   26.3884   53.7574 C   0  0
    7.4248   27.5910   54.4190 C   0  0
    5.8579   29.4882   51.6655 C   0  0
    6.4830   26.4744   54.5457 C   0  0
    4.7474   29.4320   50.8139 C   0  0
    4.0479   27.3617   51.8393 C   0  0
    3.8573   28.3573   50.8849 C   0  0
    8.4409   27.7583   55.0878 O   0  0
    7.1059   30.9241   51.4880 Br  0  0
    6.9149   25.1322   55.9446 Br  0  0
    4.5218   30.4162   49.8880 O   0  0
    2.8014   28.2622   50.0105 O   0  0
    4.3691   25.2727   53.8883 C   0  0
    3.3365   26.5583   51.8885 H   0  0
    3.7177   30.2167   49.3978 H   0  0
    2.4723   27.3602   49.9097 H   0  0
    3.3945   25.6936   54.1234 H   0  0
    4.6156   24.5625   54.6748 H   0  0
    4.3057   24.7075   52.9602 H   0  0
  1  2  2  0
  1  3  1  0
  1  6  1  0
  2  4  1  0
  2  9  1  0
  3  5  1  0
  4  7  2  0
  4 16  1  0
  5  7  1  0
  5 11  2  0
  6  8  2  0
  6 12  1  0
  7 13  1  0
  8 10  1  0
  8 14  1  0
  9 10  2  0
  9 17  1  0
 10 15  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
M  END
> <Name>
ligand_538

> <OBJECTID>
9223372036858118155

> <activity>
0

> <MY_Bayesian>
-19.8948644556139

> <MY_Bayesian#Enrichment>
1.32343597879574e-002

> <MY_Bayesian#EstPGood>
6.39998580555487e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.640625

$$$$
ligand_543
  SciTegic09172218193D

 21 21  0  0  1  0            999 V2000
    6.1340   27.4302   52.5768 C   0  0
    4.6408   29.7400   51.9336 C   0  0
    4.5216   28.5836   51.1545 C   0  0
    5.4744   29.7342   53.0654 C   0  0
    5.2536   27.4387   51.4790 C   0  0
    6.2406   28.5912   53.3822 C   0  0
    6.9365   26.1778   52.8169 C   0  0
    5.5079   31.1414   54.0919 Cl  0  0
    3.3418   28.5584   49.6443 Br  0  0
    7.9062   26.0565   53.5636 O   0  0
    5.1060   26.3268   50.6841 O   0  0
    3.8265   30.9782   51.5514 C   0  0
    7.1684   28.6101   54.6037 C   0  0
    6.5876   25.3029   52.2700 H   0  0
    4.2738   26.3189   50.1917 H   0  0
    2.7858   30.8382   51.8418 H   0  0
    3.8602   31.1534   50.4765 H   0  0
    4.1819   31.8983   52.0102 H   0  0
    7.0893   29.4945   55.2277 H   0  0
    8.2056   28.5496   54.2785 H   0  0
    6.9636   27.7584   55.2502 H   0  0
  1  5  1  0
  1  6  2  0
  1  7  1  0
  2  3  1  0
  2  4  2  0
  2 12  1  0
  3  5  2  0
  3  9  1  0
  4  6  1  0
  4  8  1  0
  5 11  1  0
  6 13  1  0
  7 10  2  0
  7 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 13 20  1  0
 13 21  1  0
M  END
> <Name>
ligand_543

> <OBJECTID>
9223372062627921931

> <activity>
0

> <MY_Bayesian>
-20.1037260948216

> <MY_Bayesian#Enrichment>
1.25490197997005e-002

> <MY_Bayesian#EstPGood>
6.06856318541316e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.65625

$$$$
ligand_522
  SciTegic09172218193D

 30 32  0  0  1  0            999 V2000
    4.5693   28.6639   51.1244 N   0  0
    3.5410   30.6554   50.7663 C   0  0
    4.3578   30.7831   51.9006 C   0  0
    3.6938   29.3301   50.2746 C   0  0
    4.9633   29.5216   52.1413 C   0  0
    5.7783   29.3004   53.2621 C   0  0
    3.0016   28.8893   49.1370 C   0  0
    2.6543   31.5373   50.1250 C   0  0
    4.6015   31.8440   52.7899 C   0  0
    5.0450   27.3120   50.9584 C   0  0
    6.8667   26.1431   50.1565 C   0  0
    7.6962   25.8413   49.1494 C   0  0
    5.3352   31.5949   53.9483 C   0  0
    1.9128   31.0620   49.0436 C   0  0
    5.9060   30.3467   54.1747 C   0  0
    2.1026   29.7759   48.5488 C   0  0
    6.2655   27.3437   50.2880 O   0  0
    5.4875   32.9475   55.2798 Br  0  0
    0.5738   32.1579   48.2640 Br  0  0
    6.2389   28.3430   53.4568 H   0  0
    3.1059   27.8855   48.7500 H   0  0
    2.5067   32.5480   50.4872 H   0  0
    4.1416   32.8100   52.6438 H   0  0
    5.1496   26.8746   51.9534 H   0  0
    4.3084   26.7571   50.3748 H   0  0
    6.6376   25.4373   50.9458 H   0  0
    7.9180   26.5573   48.3722 H   0  0
    8.1705   24.8728   49.0886 H   0  0
    6.4695   30.1871   55.0833 H   0  0
    1.5185   29.4464   47.7022 H   0  0
  1  4  1  0
  1  5  1  0
  1 10  1  0
  2  3  1  0
  2  4  2  0
  2  8  1  0
  3  5  2  0
  3  9  1  0
  4  7  1  0
  5  6  1  0
  6 15  2  0
  6 20  1  0
  7 16  2  0
  7 21  1  0
  8 14  2  0
  8 22  1  0
  9 13  2  0
  9 23  1  0
 10 17  1  0
 10 24  1  0
 10 25  1  0
 11 12  2  0
 11 17  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 15  1  0
 13 18  1  0
 14 16  1  0
 14 19  1  0
 15 29  1  0
 16 30  1  0
M  END
> <Name>
ligand_522

> <OBJECTID>
9223372225836679179

> <activity>
0

> <MY_Bayesian>
-21.3504171403632

> <MY_Bayesian#Enrichment>
9.17352216591719e-003

> <MY_Bayesian#EstPGood>
4.43621093800372e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.671875

$$$$
ligand_510
  SciTegic09172218193D

 24 24  0  0  1  0            999 V2000
    7.6412   26.4420   55.1102 S   0  0
    6.2697   27.3923   54.5389 N   0  0
    6.3768   27.8998   53.1997 N   0  5
    5.3024   27.6824   52.4458 C   0  0
    7.0825   25.6871   56.6324 C   0  0
    7.9045   25.3581   54.1539 O   0  0
    8.7062   27.3754   55.4771 O   0  0
    4.2645   27.0638   52.7133 O   0  0
    5.8150   25.1087   56.6891 C   0  0
    7.9060   25.6995   57.7610 C   0  0
    5.4688   28.2688   51.2405 O   0  0
    6.1920   24.5554   59.0047 C   0  0
    5.3671   24.5529   57.8841 C   0  0
    7.4654   25.1191   58.9477 C   0  0
    5.5508   23.7895   60.6240 Br  0  0
    4.4112   28.3091   50.2905 C   0  0
    5.9963   28.1301   55.1950 H   0  0
    5.1733   25.1058   55.8185 H   0  0
    8.8860   26.1535   57.7182 H   0  0
    4.3782   24.1228   57.9406 H   0  0
    8.1044   25.1205   59.8199 H   0  0
    4.7541   28.7949   49.3766 H   0  0
    3.5630   28.8761   50.6787 H   0  0
    4.0667   27.3079   50.0346 H   0  0
  1  2  1  0
  1  5  1  0
  1  6  2  0
  1  7  2  0
  2  3  1  0
  2 17  1  0
  3  4  1  0
  4  8  2  0
  4 11  1  0
  5  9  2  0
  5 10  1  0
  9 13  1  0
  9 18  1  0
 10 14  2  0
 10 19  1  0
 11 16  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 13 20  1  0
 14 21  1  0
 16 22  1  0
 16 23  1  0
 16 24  1  0
M  CHG  1   3  -1
M  END
> <Name>
ligand_510

> <OBJECTID>
9223372066922889227

> <activity>
0

> <MY_Bayesian>
-21.5414770342073

> <MY_Bayesian#Enrichment>
8.74918989219466e-003

> <MY_Bayesian#EstPGood>
4.23100867871995e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.6875

$$$$
ligand_509
  SciTegic09172218193D

 40 42  0  0  1  0            999 V2000
    4.8212   29.3025   51.3146 C   0  0  1  0  0  0
    5.2161   28.1659   52.2227 C   0  0
    6.0463   29.4187   50.3830 C   0  0
    6.7022   28.2593   50.5270 N   0  0
    6.3188   27.5652   51.6610 C   0  0
    3.5777   28.9717   50.4098 N   0  3  2  0  0  0
    6.9342   26.4806   52.2682 C   0  0
    4.7278   27.6841   53.4413 C   0  0
    6.3432   30.3443   49.6293 O   0  0
    6.4184   25.9608   53.4558 C   0  0
    3.2390   30.0868   49.3696 C   0  0
    2.3628   28.5521   51.2767 C   0  0
    5.3107   26.5698   54.0523 C   0  0
    4.5084   30.5300   51.9564 O   0  0
    8.4901   25.7580   51.4885 Br  0  0
    1.1385   28.2582   50.4023 C   0  0
    1.9751   29.7367   48.5687 C   0  0
    0.7740   29.4290   49.4714 C   0  0  2  0  0  0
    4.7399   26.0317   55.3527 C   0  0
    0.2759   30.6698   50.2455 C   0  0
    7.5073   28.0139   49.9704 H   0  0
    3.8245   28.1451   49.8804 H   0  0
    3.9061   28.1580   53.9320 H   0  0
    6.8863   25.1024   53.9169 H   0  0
    3.1373   31.0326   49.9038 H   0  0
    4.0784   30.1580   48.6838 H   0  0
    2.1681   29.3542   51.9864 H   0  0
    2.6614   27.6474   51.8036 H   0  0
    3.9595   30.3503   52.7238 H   0  0
    1.3181   27.3581   49.8122 H   0  0
    0.3058   28.0109   51.0578 H   0  0
    2.1837   28.8786   47.9262 H   0  0
    1.7336   30.5582   47.8920 H   0  0
   -0.0400   29.1013   48.8218 H   0  0
    5.4889   25.4814   55.9239 H   0  0
    3.9075   25.3581   55.1463 H   0  0
    4.3713   26.8420   55.9832 H   0  0
   -0.0772   31.4438   49.5627 H   0  0
    1.0502   31.1166   50.8664 H   0  0
   -0.5539   30.4170   50.9035 H   0  0
  1  2  1  0
  1  3  1  0
  1  6  1  0
  1 14  1  0
  2  5  2  0
  2  8  1  0
  3  4  1  0
  3  9  2  0
  4  5  1  0
  4 21  1  0
  5  7  1  0
  6 11  1  0
  6 12  1  0
  6 22  1  0
  7 10  2  0
  7 15  1  0
  8 13  2  0
  8 23  1  0
 10 13  1  0
 10 24  1  0
 11 17  1  0
 11 25  1  0
 11 26  1  0
 12 16  1  0
 12 27  1  0
 12 28  1  0
 13 19  1  0
 14 29  1  0
 16 18  1  0
 16 30  1  0
 16 31  1  0
 17 18  1  0
 17 32  1  0
 17 33  1  0
 18 20  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
M  CHG  1   6   1
M  END
> <Name>
ligand_509

> <OBJECTID>
9223372397635371019

> <activity>
0

> <MY_Bayesian>
-22.8227704749255

> <MY_Bayesian#Enrichment>
6.39964711216767e-003

> <MY_Bayesian#EstPGood>
3.09479652470253e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.703125

$$$$
ligand_474
  SciTegic09172218193D

 24 24  0  0  1  0            999 V2000
    5.9525   24.9580   57.0145 N   0  0
    5.5219   24.4125   58.1792 C   0  0
    7.1820   25.5260   57.0134 C   0  0
    6.2989   24.4612   59.3412 C   0  0
    8.0004   25.6158   58.0842 N   0  0
    7.5507   25.0679   59.2388 C   0  0
    7.8054   26.1850   55.4978 S   0  0
    7.0956   26.1580   52.8154 C   0  0
    8.3060   26.2555   52.5953 O   0  0
    5.6632   23.7580   61.0016 Br  0  0
    4.3060   23.8189   58.2881 O   0  0
    6.5103   25.9914   54.2227 C   0  0
    6.1322   26.1576   51.8750 O   0  0
    8.4942   25.1541   60.4146 C   0  0
    6.4739   26.2168   50.4972 C   0  0
    3.7201   24.1870   57.6216 H   0  0
    5.7205   26.7239   54.3885 H   0  0
    6.0637   25.0003   54.3004 H   0  0
    8.1845   25.9523   61.0881 H   0  0
    9.5061   25.3581   60.0758 H   0  0
    8.5215   24.2173   60.9706 H   0  0
    5.5887   26.0289   49.8887 H   0  0
    7.2207   25.4635   50.2388 H   0  0
    6.8696   27.1998   50.2370 H   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2 11  1  0
  3  5  2  0
  3  7  1  0
  4  6  2  0
  4 10  1  0
  5  6  1  0
  6 14  1  0
  7 12  1  0
  8  9  2  0
  8 12  1  0
  8 13  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  0
 13 15  1  0
 14 19  1  0
 14 20  1  0
 14 21  1  0
 15 22  1  0
 15 23  1  0
 15 24  1  0
M  END
> <Name>
ligand_474

> <OBJECTID>
9223372273081319435

> <activity>
0

> <MY_Bayesian>
-22.9632356272936

> <MY_Bayesian#Enrichment>
6.18727919201101e-003

> <MY_Bayesian#EstPGood>
2.992097814955e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.71875

$$$$
ligand_429
  SciTegic09172218193D

 42 45  0  0  1  0            999 V2000
    6.1880   27.6583   53.9419 C   0  0
    5.1400   27.0982   53.2367 C   0  0
    6.2021   26.0644   55.5958 C   0  0
    6.7180   27.1451   55.0880 N   0  0
    4.5260   25.9165   53.8001 C   0  0
    5.2007   25.4534   54.8788 N   0  0
    6.5354   25.4736   56.9150 C   0  0
    6.7060   29.1319   53.2391 S   0  0
    4.8000   27.8193   52.0775 C   0  0
    5.5615   28.9861   51.9540 C   0  0
    7.7733   25.6512   57.5451 C   0  0
    5.5708   24.7145   57.5918 C   0  0
    8.0008   25.1277   58.8175 C   0  0
    5.7948   24.1580   58.8424 C   0  0
    7.0250   24.3634   59.4733 C   0  0
    3.5060   25.3580   53.4880 O   0  0
    9.2026   26.5580   56.6898 Br  0  0
    3.7617   27.4296   51.0404 C   0  0
    4.7976   23.3580   59.3523 O   0  0
    7.2259   23.7580   60.6918 O   0  0
    5.3918   30.0449   50.8735 C   0  0
    8.3060   24.1874   61.4880 C   0  0
    4.3060   23.6632   60.6496 C   0  0
    3.3271   28.6646   50.2233 C   0  0
    4.5345   29.4777   49.7224 C   0  0
    4.8005   24.6126   55.2595 H   0  0
    4.5996   24.5583   57.1764 H   0  0
    8.9655   25.2921   59.2712 H   0  0
    4.2247   26.6956   50.3798 H   0  0
    2.8866   26.9580   51.4879 H   0  0
    4.9050   30.9244   51.2967 H   0  0
    6.3547   30.3867   50.4920 H   0  0
    8.2234   23.7580   62.4817 H   0  0
    8.3060   25.2735   61.5864 H   0  0
    9.2559   23.8548   61.0728 H   0  0
    3.5060   22.9580   60.8644 H   0  0
    3.9060   24.6773   60.6887 H   0  0
    5.0312   23.5392   61.4507 H   0  0
    2.6816   29.3009   50.8314 H   0  0
    2.7214   28.3390   49.3761 H   0  0
    5.1565   28.8462   49.0881 H   0  0
    4.1886   30.2929   49.0881 H   0  0
  1  2  2  0
  1  4  1  0
  1  8  1  0
  2  5  1  0
  2  9  1  0
  3  4  2  0
  3  6  1  0
  3  7  1  0
  5  6  1  0
  5 16  2  0
  6 26  1  0
  7 11  2  0
  7 12  1  0
  8 10  1  0
  9 10  2  0
  9 18  1  0
 10 21  1  0
 11 13  1  0
 11 17  1  0
 12 14  2  0
 12 27  1  0
 13 15  2  0
 13 28  1  0
 14 15  1  0
 14 19  1  0
 15 20  1  0
 18 24  1  0
 18 29  1  0
 18 30  1  0
 19 23  1  0
 20 22  1  0
 21 25  1  0
 21 31  1  0
 21 32  1  0
 22 33  1  0
 22 34  1  0
 22 35  1  0
 23 36  1  0
 23 37  1  0
 23 38  1  0
 24 25  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
M  END
> <Name>
ligand_429

> <OBJECTID>
9223372431995109387

> <activity>
0

> <MY_Bayesian>
-23.0309790051032

> <MY_Bayesian#Enrichment>
6.08762759774797e-003

> <MY_Bayesian#EstPGood>
2.94390743786061e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.734375

$$$$
ligand_501
  SciTegic09172218193D

 52 56  0  0  1  0            999 V2000
    4.8001   29.3964   51.2515 C   0  0  1  0  0  0
    2.0148   28.4522   50.5678 C   0  0  2  0  0  0
    2.7410   30.5222   49.2081 C   0  0  1  0  0  0
    5.2806   28.4508   52.3613 C   0  0
    4.4529   28.7286   49.8873 N   0  3  1  0  0  0
    3.5182   30.1984   51.6287 N   0  3  2  0  0  0
    6.0053   30.3571   51.1360 C   0  0
    1.6383   29.4433   49.4396 C   0  0
    6.7060   30.1867   52.2564 N   0  0
    6.3898   29.0327   52.9415 C   0  0
    2.3535   29.2117   51.8689 C   0  0
    3.2731   27.7580   50.0158 C   0  0
    3.0530   31.2313   50.5636 C   0  0
    3.9972   29.6821   48.7506 C   0  0
    4.8380   27.2288   52.8983 C   0  0
    6.2586   31.1539   50.2360 O   0  0
    0.6480   29.3038   48.7293 O   0  0
    7.0585   28.4755   54.0286 C   0  0
    2.3319   31.5924   48.1287 C   0  0
    0.8962   27.4136   50.8421 C   0  0
    5.5212   26.6373   53.9595 C   0  0
    6.6238   27.2581   54.5350 C   0  0
    4.9385   24.9580   54.6314 Br  0  0
    0.8616   32.1024   48.0069 C   0  0
    0.1048   32.4795   49.2984 C   0  0
   -1.2321   33.1803   49.0164 C   0  0
    5.2622   28.2065   49.5809 H   0  0
    3.7031   30.6720   52.5057 H   0  0
    7.5140   30.7558   52.4573 H   0  0
    2.7060   28.5580   52.6602 H   0  0
    1.5060   29.7580   52.2643 H   0  0
    3.6408   26.9580   50.6265 H   0  0
    3.1060   27.3580   49.0146 H   0  0
    2.1904   31.7383   50.9968 H   0  0
    3.8420   31.9796   50.4759 H   0  0
    4.9290   30.1580   48.5132 H   0  0
    3.7931   29.0761   47.8631 H   0  0
    3.9621   26.7022   52.5635 H   0  0
    7.9060   28.9580   54.4816 H   0  0
    2.9590   32.4750   48.2689 H   0  0
    2.6207   31.2287   47.1401 H   0  0
    0.5191   26.9508   49.9280 H   0  0
    0.0497   27.8637   51.3614 H   0  0
    1.2475   26.6007   51.4806 H   0  0
    7.1342   26.7993   55.3699 H   0  0
    0.8678   32.9573   47.3318 H   0  0
    0.2566   31.3633   47.4880 H   0  0
   -0.0941   31.5905   49.8953 H   0  0
    0.7060   33.1220   49.9286 H   0  0
   -1.7580   33.4085   49.9441 H   0  0
   -1.8898   32.5580   48.4085 H   0  0
   -1.0817   34.1215   48.4860 H   0  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2 11  1  0
  2 12  1  0
  2 20  1  0
  3  8  1  0
  3 13  1  0
  3 14  1  0
  3 19  1  0
  4 10  2  0
  4 15  1  0
  5 12  1  0
  5 14  1  0
  5 27  1  0
  6 11  1  0
  6 13  1  0
  6 28  1  0
  7  9  1  0
  7 16  2  0
  8 17  2  0
  9 10  1  0
  9 29  1  0
 10 18  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 21  2  0
 15 38  1  0
 18 22  2  0
 18 39  1  0
 19 24  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 22  1  0
 21 23  1  0
 22 45  1  0
 24 25  1  0
 24 46  1  0
 24 47  1  0
 25 26  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
M  CHG  2   5   1   6   1
M  END
> <Name>
ligand_501

> <OBJECTID>
9223372243016548363

> <activity>
0

> <MY_Bayesian>
-23.2475708646637

> <MY_Bayesian#Enrichment>
5.78064246656621e-003

> <MY_Bayesian#EstPGood>
2.79545292146856e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.75

$$$$
ligand_553
  SciTegic09172218193D

 39 40  0  0  1  0            999 V2000
    1.5320   29.2427   49.4125 N   0  0
    2.2628   30.3849   49.4565 C   0  0
    3.1608   30.1146   50.4555 N   0  0
    2.9818   28.8426   50.9383 C   0  0
    1.7563   28.3609   50.3871 C   0  0
    3.6580   27.9838   51.7464 C   0  0
    4.9349   28.0965   52.4507 C   0  0
    7.0746   27.1513   53.0627 C   0  0
    4.0757   31.1020   51.0623 C   0  0
    5.9451   27.1479   52.2473 C   0  0
    2.0435   31.7571   48.5251 S   0  0
    7.2260   28.1274   54.0465 C   0  0
    5.1124   29.0844   53.4101 C   0  0
    6.2754   29.1480   54.1823 C   0  0
    5.5424   30.9600   50.6383 C   0  0
    1.1059   27.3596   50.6881 O   0  0
    5.9492   30.0850   49.8699 O   0  0
    0.5480   28.9016   48.3885 C   0  0
    5.7908   25.8029   50.9039 Br  0  0
    8.3054   28.0631   54.8891 O   0  0
    6.5174   30.1594   55.0880 O   0  0
    6.2889   31.9195   51.2174 O   0  0
    5.7097   31.3323   55.0743 C   0  0
    7.6894   31.9812   51.0084 C   0  0
    3.2153   27.0098   51.9279 H   0  0
    7.8211   26.3840   52.9306 H   0  0
    3.9837   31.0984   52.1410 H   0  0
    3.7710   32.1084   50.7767 H   0  0
    4.3063   29.7776   53.5756 H   0  0
   -0.0763   28.0389   48.6262 H   0  0
    1.1130   28.6715   47.4894 H   0  0
   -0.0968   29.7518   48.1769 H   0  0
    8.7603   27.2212   54.8728 H   0  0
    6.1378   32.0712   55.7512 H   0  0
    4.6998   31.1205   55.4222 H   0  0
    5.6654   31.7833   54.0816 H   0  0
    8.0895   32.8951   51.4470 H   0  0
    7.9367   31.9799   49.9462 H   0  0
    8.1826   31.1358   51.4871 H   0  0
  1  2  1  0
  1  5  1  0
  1 18  1  0
  2  3  1  0
  2 11  2  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4  6  2  0
  5 16  2  0
  6  7  1  0
  6 25  1  0
  7 10  1  0
  7 13  2  0
  8 10  2  0
  8 12  1  0
  8 26  1  0
  9 15  1  0
  9 27  1  0
  9 28  1  0
 10 19  1  0
 12 14  2  0
 12 20  1  0
 13 14  1  0
 13 29  1  0
 14 21  1  0
 15 17  2  0
 15 22  1  0
 18 30  1  0
 18 31  1  0
 18 32  1  0
 20 33  1  0
 21 23  1  0
 22 24  1  0
 23 34  1  0
 23 35  1  0
 23 36  1  0
 24 37  1  0
 24 38  1  0
 24 39  1  0
M  END
> <Name>
ligand_553

> <OBJECTID>
9223372088397725707

> <activity>
0

> <MY_Bayesian>
-23.5149989694511

> <MY_Bayesian#Enrichment>
5.42482967750307e-003

> <MY_Bayesian#EstPGood>
2.6233859053133e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.765625

$$$$
ligand_455
  SciTegic09172218193D

 31 32  0  0  1  0            999 V2000
    5.6370   27.7937   52.6352 C   0  0
    5.9058   29.0100   50.3626 S   0  0
    5.8926   27.5236   51.2813 C   0  0
    5.5020   29.1675   52.8889 C   0  0
    5.6297   29.9712   51.7733 C   0  0
    5.4806   26.7529   53.7199 C   0  0
    5.5486   31.4194   51.6900 C   0  0
    6.7083   26.6332   54.4359 O   0  0
    5.6793   32.0596   50.6479 O   0  0
    6.6979   26.0395   55.6829 C   0  0
    6.8238   24.9281   58.2421 C   0  0
    6.9209   24.1608   59.9815 Br  0  0
    5.5946   25.3580   56.2175 C   0  0
    7.8619   26.1571   56.4461 C   0  0
    7.9169   25.6196   57.7299 C   0  0
    5.6610   24.7963   57.4881 C   0  0
    6.1301   26.1871   50.5913 C   0  0
    7.4588   26.1487   49.8170 C   0  0
    5.3052   29.5589   53.8774 H   0  0
    4.6712   27.0673   54.3807 H   0  0
    5.1809   25.7814   53.3249 H   0  0
    5.3574   31.9120   52.6428 H   0  0
    4.6778   25.2504   55.6589 H   0  0
    8.7152   26.6871   56.0506 H   0  0
    8.8148   25.7251   58.3200 H   0  0
    4.8083   24.2681   57.8908 H   0  0
    6.1312   25.3607   51.3040 H   0  0
    5.3027   25.9636   49.9164 H   0  0
    7.5819   25.2136   49.2703 H   0  0
    8.3063   26.2399   50.4968 H   0  0
    7.5285   26.9554   49.0884 H   0  0
  1  3  2  0
  1  4  1  0
  1  6  1  0
  2  3  1  0
  2  5  1  0
  3 17  1  0
  4  5  2  0
  4 19  1  0
  5  7  1  0
  6  8  1  0
  6 20  1  0
  6 21  1  0
  7  9  2  0
  7 22  1  0
  8 10  1  0
 10 13  1  0
 10 14  2  0
 11 12  1  0
 11 15  2  0
 11 16  1  0
 13 16  2  0
 13 23  1  0
 14 15  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
 17 18  1  0
 17 27  1  0
 17 28  1  0
 18 29  1  0
 18 30  1  0
 18 31  1  0
M  END
> <Name>
ligand_455

> <OBJECTID>
9223372071217856523

> <activity>
0

> <MY_Bayesian>
-23.5621595424263

> <MY_Bayesian#Enrichment>
5.36461672111995e-003

> <MY_Bayesian#EstPGood>
2.59426760474291e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.78125

$$$$
ligand_308
  SciTegic09172218193D

 47 50  0  0  1  0            999 V2000
    3.9636   30.0113   51.0644 C   0  0
    5.0016   30.8472   51.5348 N   0  0
    3.7144   28.8851   51.6130 N   0  0
    5.5639   29.1052   53.2143 C   0  0
    5.6879   30.6046   52.8380 C   0  0  2  0  0  0
    3.1670   30.4277   49.9023 C   0  0
    4.5673   28.3442   52.5796 C   0  0
    5.5159   31.9744   50.7321 C   0  0
    6.4688   28.4206   54.0344 C   0  0
    6.9220   31.6952   50.1987 C   0  0
    2.3784   31.5848   49.9207 C   0  0
    5.4157   31.6330   53.9713 C   0  0
    4.3855   26.9907   52.8635 C   0  0
    7.1060   30.7094   49.4880 O   0  0
    6.3176   27.0583   54.2880 C   0  0
    2.1993   32.5580   51.3295 Cl  0  0
    3.2539   29.6825   48.7254 C   0  0
    5.2622   26.3452   53.7275 C   0  0
    7.9060   32.5580   50.5505 O   0  0
    7.5848   26.1580   55.3880 Br  0  0
    1.7642   32.0263   48.7610 C   0  0
    4.7060   32.8161   53.7556 C   0  0
    5.9060   31.4341   55.2564 C   0  0
    7.7452   33.6155   51.4880 C   0  0
    2.6410   30.1361   47.5671 C   0  0
    1.9269   31.3245   47.5841 C   0  0
    5.6628   32.3401   56.2835 C   0  0
    4.4750   33.7423   54.7649 C   0  0
    4.9384   33.4894   56.0425 C   0  0
    6.7446   30.7474   52.6494 H   0  0
    4.8984   32.1985   49.8671 H   0  0
    5.4971   32.8966   51.2952 H   0  0
    7.3171   28.9330   54.4608 H   0  0
    3.5940   26.4348   52.3823 H   0  0
    3.8401   28.7732   48.6883 H   0  0
    5.1462   25.2904   53.9297 H   0  0
    1.1930   32.9434   48.7613 H   0  0
    4.2630   33.0228   52.8051 H   0  0
    6.4938   30.5657   55.4880 H   0  0
    7.3330   33.2553   52.4298 H   0  0
    7.1025   34.3971   51.0880 H   0  0
    8.7060   34.0789   51.6931 H   0  0
    2.7469   29.5781   46.6515 H   0  0
    1.5060   31.7348   46.6880 H   0  0
    6.0448   32.1580   57.2768 H   0  0
    3.9024   34.6348   54.5593 H   0  0
    4.7365   34.1679   56.8538 H   0  0
  1  2  1  0
  1  3  2  0
  1  6  1  0
  2  5  1  0
  2  8  1  0
  3  7  1  0
  4  5  1  0
  4  7  2  0
  4  9  1  0
  5 12  1  0
  5 30  1  0
  6 11  2  0
  6 17  1  0
  7 13  1  0
  8 10  1  0
  8 31  1  0
  8 32  1  0
  9 15  2  0
  9 33  1  0
 10 14  2  0
 10 19  1  0
 11 16  1  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 13 18  2  0
 13 34  1  0
 15 18  1  0
 15 20  1  0
 17 25  2  0
 17 35  1  0
 18 36  1  0
 19 24  1  0
 21 26  2  0
 21 37  1  0
 22 28  1  0
 22 38  1  0
 23 27  2  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 25 26  1  0
 25 43  1  0
 26 44  1  0
 27 29  1  0
 27 45  1  0
 28 29  2  0
 28 46  1  0
 29 47  1  0
M  END
> <Name>
ligand_308

> <OBJECTID>
9223372152822235147

> <activity>
0

> <MY_Bayesian>
-23.6973679828028

> <MY_Bayesian#Enrichment>
5.1960275310869e-003

> <MY_Bayesian#EstPGood>
2.51273979074443e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.796875

$$$$
ligand_356
  SciTegic09172218193D

 68 73  0  0  1  0            999 V2000
    5.1636   30.9281   50.8229 C   0  0
    3.8909   30.8246   51.2208 C   0  0
    5.4833   30.4421   49.4882 C   0  0
    6.4079   31.3360   51.6519 C   0  0  2  0  0  0
    4.5125   29.7579   48.7602 O   0  0
    2.8289   30.2177   50.4207 C   0  0
    3.1891   29.7886   49.1504 C   0  0
    7.4236   30.1469   51.6949 C   0  0
    6.8735   28.7514   51.9041 C   0  0
    6.5915   28.0273   50.8770 N   0  0
    6.5758   30.5581   48.9590 O   0  0
    6.8961   28.3436   53.2938 C   0  0
    6.1806   26.6747   50.8949 N   0  0
    6.1202   32.1025   52.9632 C   0  0
    7.1016   26.8468   55.6246 C   0  0
    7.2163   26.0188   56.8750 C   0  0
    3.5062   31.3954   52.2887 O   0  5
    5.7328   28.0308   53.9800 C   0  0
    8.1291   28.1462   53.9043 C   0  0
    8.2440   27.3716   55.0346 C   0  0
    5.8443   27.2467   55.1096 C   0  0
    6.1800   25.1876   57.3359 C   0  0
    8.3461   26.1581   57.6876 C   0  0
    7.3686   24.8065   59.3828 C   0  0
    5.9103   25.8975   52.0102 C   0  0
    6.2599   24.5613   58.5808 C   0  0
    8.4107   25.5867   58.9397 C   0  0
    7.5031   24.1565   61.1435 Br  0  0
    1.5226   30.0516   50.8507 C   0  0
    2.2205   29.3976   48.2387 C   0  0
    5.9052   33.4733   52.8945 C   0  0
    5.9058   31.4742   54.1928 C   0  0
    6.9372   25.3581   52.7675 C   0  0
    4.6011   25.7582   52.4272 C   0  0
    0.5504   29.7580   49.9325 C   0  0
    0.8879   29.4411   48.6255 C   0  0
    5.4457   32.1710   55.3021 C   0  0
    5.4096   34.1630   53.9940 C   0  0
    4.3070   25.0331   53.5702 C   0  0
    6.6447   24.5908   53.8881 C   0  0
    5.3274   24.4179   54.2856 C   0  0
    5.1772   33.5227   55.1993 C   0  0
    6.9113   32.0939   51.0447 H   0  0
    7.9058   30.1623   50.7333 H   0  0
    8.2944   30.1851   52.2881 H   0  0
    5.8581   26.3290   50.0107 H   0  0
    4.7583   28.2618   53.5700 H   0  0
    9.0352   28.5413   53.4882 H   0  0
    9.2319   27.1784   55.4175 H   0  0
    4.9326   26.9451   55.6015 H   0  0
    5.2617   25.0826   56.7814 H   0  0
    9.1816   26.7751   57.4128 H   0  0
    5.4403   23.9608   58.9474 H   0  0
    9.2691   25.7604   59.5721 H   0  0
    1.2506   30.1579   51.8860 H   0  0
    2.4921   29.1023   47.2364 H   0  0
    6.0389   34.0009   51.9619 H   0  0
    6.0516   30.4250   54.3072 H   0  0
    7.9602   25.5098   52.4636 H   0  0
    3.8076   26.2381   51.8740 H   0  0
   -0.4759   29.7583   50.2708 H   0  0
    0.1087   29.2022   47.9222 H   0  0
    5.2637   31.6540   56.2313 H   0  0
    5.1866   35.2147   53.9001 H   0  0
    3.2818   24.9582   53.8842 H   0  0
    7.4463   24.1599   54.4574 H   0  0
    5.1060   23.7581   55.0896 H   0  0
    4.7884   34.0679   56.0473 H   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  6  1  0
  2 17  1  0
  3  5  1  0
  3 11  2  0
  4  8  1  0
  4 14  1  0
  4 43  1  0
  5  7  1  0
  6  7  2  0
  6 29  1  0
  7 30  1  0
  8  9  1  0
  8 44  1  0
  8 45  1  0
  9 10  2  0
  9 12  1  0
 10 13  1  0
 12 18  1  0
 12 19  2  0
 13 25  1  0
 13 46  1  0
 14 31  2  0
 14 32  1  0
 15 16  1  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 18 21  2  0
 18 47  1  0
 19 20  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 26  1  0
 22 51  1  0
 23 27  2  0
 23 52  1  0
 24 26  2  0
 24 27  1  0
 24 28  1  0
 25 33  2  0
 25 34  1  0
 26 53  1  0
 27 54  1  0
 29 35  2  0
 29 55  1  0
 30 36  2  0
 30 56  1  0
 31 38  1  0
 31 57  1  0
 32 37  2  0
 32 58  1  0
 33 40  1  0
 33 59  1  0
 34 39  2  0
 34 60  1  0
 35 36  1  0
 35 61  1  0
 36 62  1  0
 37 42  1  0
 37 63  1  0
 38 42  2  0
 38 64  1  0
 39 41  1  0
 39 65  1  0
 40 41  2  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
M  CHG  1  17  -1
M  END
> <Name>
ligand_356

> <OBJECTID>
9223372204361842699

> <activity>
0

> <MY_Bayesian>
-23.9844557170268

> <MY_Bayesian#Enrichment>
4.85709155328916e-003

> <MY_Bayesian#EstPGood>
2.34883420848338e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.8125

$$$$
ligand_351
  SciTegic09172218193D

 25 26  0  0  1  0            999 V2000
    7.2071   26.0154   55.2175 N   0  3
    6.1598   26.5907   54.6224 C   0  0
    7.1300   25.6787   56.6156 C   0  0
    8.3059   25.7585   54.6521 O   0  5
    5.6425   27.6698   50.5052 N   0  0
    6.0393   24.9582   57.1232 C   0  0
    8.2019   26.0208   57.4476 C   0  0
    6.0228   26.9328   53.2064 C   0  0
    7.1171   24.8895   59.2772 C   0  0
    6.0399   24.5578   58.4579 C   0  0
    8.1901   25.6277   58.7830 C   0  0
    7.1357   24.3167   61.0878 Br  0  0
    6.7128   26.9341   50.8847 C   0  0
    4.7478   28.0187   51.4616 C   0  0
    4.8992   27.6687   52.8037 C   0  0
    6.9397   26.5549   52.2081 C   0  0
    5.3241   26.8201   55.2695 H   0  0
    5.2057   24.6983   56.4927 H   0  0
    9.0533   26.5579   57.0553 H   0  0
    5.2109   23.9915   58.8549 H   0  0
    9.0185   25.8753   59.4323 H   0  0
    7.4044   26.6459   50.1057 H   0  0
    3.8907   28.5888   51.1316 H   0  0
    4.1518   27.9831   53.5172 H   0  0
    7.8144   25.9628   52.4134 H   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  8  1  0
  2 17  1  0
  3  6  2  0
  3  7  1  0
  5 13  1  0
  5 14  2  0
  6 10  1  0
  6 18  1  0
  7 11  2  0
  7 19  1  0
  8 15  2  0
  8 16  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 10 20  1  0
 11 21  1  0
 13 16  2  0
 13 22  1  0
 14 15  1  0
 14 23  1  0
 15 24  1  0
 16 25  1  0
M  CHG  2   1   1   4  -1
M  END
> <Name>
ligand_351

> <OBJECTID>
9223372191476940811

> <activity>
0

> <MY_Bayesian>
-24.1500435444923

> <MY_Bayesian#Enrichment>
4.6727453055828e-003

> <MY_Bayesian#EstPGood>
2.25968646068665e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.828125

$$$$
ligand_489
  SciTegic09172218193D

 51 54  0  0  1  0            999 V2000
    5.6742   30.7323   53.5616 C   0  0
    5.6251   29.2393   53.5882 C   0  0
    4.8963   28.7552   52.5571 N   0  0
    4.2023   27.5912   52.3994 C   0  0
    6.2562   31.4042   52.4745 C   0  0
    2.6789   28.7226   50.6575 C   0  0
    6.1784   32.7977   52.4305 C   0  0
    3.1832   27.6000   51.4880 N   0  0
    5.1073   31.4593   54.6163 C   0  0
    4.4971   26.1569   53.1977 S   0  0
    3.0436   30.0211   48.4557 C   0  0  2  0  0  0
    1.8996   31.1851   50.3926 C   0  0  1  0  0  0
    0.7052   29.3745   49.1227 C   0  0  1  0  0  0
    6.1605   28.6007   54.4942 O   0  0
    5.5064   33.5029   53.4317 C   0  0
    1.2599   28.3303   50.1283 C   0  0
    2.4917   30.1158   51.3538 C   0  0
    3.5673   28.9158   49.4035 C   0  0
    5.0121   32.8452   54.5508 C   0  0
    2.8561   31.3748   49.1897 C   0  0
    0.5227   30.7193   49.8637 C   0  0
    1.6813   29.5354   47.9430 C   0  0
    7.1060   33.7578   51.0878 Br  0  0
    7.0589   30.6891   51.6075 O   0  0
    4.3886   33.6357   55.6864 C   0  0
    6.7405   30.6960   50.2286 C   0  0
    4.6590   29.4591   51.8771 H   0  0
    2.7734   26.7015   51.2684 H   0  0
    4.7071   30.9574   55.4838 H   0  0
    3.7227   30.1355   47.6100 H   0  0
    1.7876   32.1329   50.9213 H   0  0
   -0.2244   29.0231   48.6880 H   0  0
    5.4749   34.5757   53.3953 H   0  0
    1.2913   27.3586   49.6370 H   0  0
    0.5668   28.2053   50.9621 H   0  0
    1.8504   29.9764   52.2181 H   0  0
    3.4203   30.5289   51.7365 H   0  0
    3.5102   27.9725   48.8624 H   0  0
    4.6069   29.0766   49.6688 H   0  0
    2.4489   32.1179   48.5016 H   0  0
    3.8080   31.7840   49.5147 H   0  0
   -0.1855   30.6093   50.6866 H   0  0
    0.0977   31.4689   49.1940 H   0  0
    1.2893   30.2093   47.1839 H   0  0
    1.8036   28.5581   47.4860 H   0  0
    4.9529   34.5505   55.8706 H   0  0
    4.3759   33.0613   56.6133 H   0  0
    3.3631   33.9102   55.4416 H   0  0
    5.7721   31.1302   50.0033 H   0  0
    6.7514   29.6672   49.8788 H   0  0
    7.4989   31.2426   49.6698 H   0  0
  1  2  1  0
  1  5  2  0
  1  9  1  0
  2  3  1  0
  2 14  2  0
  3  4  1  0
  3 27  1  0
  4  8  1  0
  4 10  2  0
  5  7  1  0
  5 24  1  0
  6  8  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 15  2  0
  7 23  1  0
  8 28  1  0
  9 19  2  0
  9 29  1  0
 11 18  1  0
 11 20  1  0
 11 22  1  0
 11 30  1  0
 12 17  1  0
 12 20  1  0
 12 21  1  0
 12 31  1  0
 13 16  1  0
 13 21  1  0
 13 22  1  0
 13 32  1  0
 15 19  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 25  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 24 26  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END
> <Name>
ligand_489

> <OBJECTID>
9223372371865567243

> <activity>
0

> <MY_Bayesian>
-25.6722044958622

> <MY_Bayesian#Enrichment>
3.29867209501506e-003

> <MY_Bayesian#EstPGood>
1.59520029102479e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.84375

$$$$
ligand_335
  SciTegic09172218193D

 38 41  0  0  1  0            999 V2000
    3.6042   29.3075   51.5943 N   0  0
    4.6761   28.5855   51.8170 C   0  0
    5.1743   28.2270   53.1266 C   0  0
    3.4087   29.5812   50.3121 C   0  0
    7.9716   26.3871   56.1948 N   0  0
    5.3530   26.9502   53.5343 C   0  0
    5.5723   28.1680   50.4016 S   0  0
    7.3421   26.7965   55.0670 C   0  0
    5.9937   26.5235   54.7926 C   0  0
    4.3926   29.0489   49.4833 C   0  0
    5.5293   29.3661   53.9120 C   0  0
    2.2458   30.4228   49.8690 C   0  0
    5.9036   25.3181   56.9060 C   0  0
    7.2676   25.6778   57.1173 C   0  0
    5.8496   30.3063   54.5066 N   0  0
    5.2758   25.7568   55.7122 C   0  0
    0.0904   31.4305   50.3492 C   0  0
    1.1228   30.5604   50.6878 C   0  0
    0.1575   32.1480   49.1498 C   0  0
    5.2335   24.5576   57.8966 C   0  0
    2.2774   31.1122   48.6509 C   0  0
    1.2432   31.9739   48.2938 C   0  0
    7.9063   25.2991   58.3221 C   0  0
    8.3047   27.6885   53.9429 Cl  0  0
    5.8904   24.1882   59.0696 C   0  0
   -1.2507   31.5927   51.4327 Cl  0  0
   -1.1064   33.2339   48.6857 Cl  0  0
    7.2162   24.5605   59.2825 C   0  0
    4.9567   23.1885   60.3901 Br  0  0
    5.0438   26.1490   52.8742 H   0  0
    4.4760   29.1212   48.4113 H   0  0
    4.2376   25.5086   55.5356 H   0  0
    1.0666   30.0122   51.6164 H   0  0
    4.1998   24.2820   57.7590 H   0  0
    3.1062   31.0000   47.9715 H   0  0
    1.2904   32.5119   47.3566 H   0  0
    8.9362   25.5839   58.4876 H   0  0
    7.7124   24.2736   60.1983 H   0  0
  1  2  2  0
  1  4  1  0
  2  3  1  0
  2  7  1  0
  3  6  2  0
  3 11  1  0
  4 10  2  0
  4 12  1  0
  5  8  1  0
  5 14  2  0
  6  9  1  0
  6 30  1  0
  7 10  1  0
  8  9  2  0
  8 24  1  0
  9 16  1  0
 10 31  1  0
 11 15  3  0
 12 18  1  0
 12 21  2  0
 13 14  1  0
 13 16  2  0
 13 20  1  0
 14 23  1  0
 16 32  1  0
 17 18  2  0
 17 19  1  0
 17 26  1  0
 18 33  1  0
 19 22  2  0
 19 27  1  0
 20 25  2  0
 20 34  1  0
 21 22  1  0
 21 35  1  0
 22 36  1  0
 23 28  2  0
 23 37  1  0
 25 28  1  0
 25 29  1  0
 28 38  1  0
M  END
> <Name>
ligand_335

> <OBJECTID>
9223372290261188619

> <activity>
0

> <MY_Bayesian>
-26.3366251703841

> <MY_Bayesian#Enrichment>
2.84569959032552e-003

> <MY_Bayesian#EstPGood>
1.37614794192985e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.859375

$$$$
ligand_285
  SciTegic09172218193D

 51 54  0  0  1  0            999 V2000
    3.5749   28.1541   51.0422 C   0  0
    4.3949   30.1674   51.8982 N   0  0
    2.4989   28.1585   50.2368 N   0  0
    4.5461   29.2385   50.9223 C   0  0
    5.8434   26.2016   54.7768 C   0  0
    3.7758   27.1826   51.9446 N   0  3
    4.8877   27.1243   52.7425 N   0  0
    2.1209   29.2591   49.4150 C   0  0
    5.2274   31.2432   51.8792 C   0  0
    7.1897   26.5964   54.6098 C   0  0
    5.4989   25.5835   55.9845 C   0  0
    4.7715   26.3996   53.7783 C   0  0
    5.4913   29.3220   49.9048 C   0  0
    1.2350   30.2452   49.8665 C   0  0
    6.2324   31.4045   50.8819 C   0  0
    6.3456   30.4181   49.8873 C   0  0
    8.1344   26.3810   55.6123 C   0  0
    6.4480   25.3581   56.9778 C   0  0
    7.7669   25.7578   56.7981 C   0  0
    5.9292   24.5062   58.5977 Br  0  0
    7.6330   27.1955   53.4600 O   0  0
    0.6059   30.0691   51.0874 O   0  0
    2.7066   29.3583   48.1576 C   0  0
    5.0868   32.2370   52.8681 C   0  0
    1.0253   31.3674   49.0553 C   0  0
    7.0688   32.5351   50.9083 C   0  0
   -0.4939   30.9187   51.4222 C   0  0
    2.4866   30.4758   47.3730 C   0  0
    5.9060   33.3581   52.8551 C   0  0
    1.6633   31.4911   47.8321 C   0  0
    6.8966   33.4991   51.8880 C   0  0
    2.1316   27.2438   49.9996 H   0  0
    3.0921   26.4458   52.0467 H   0  0
    4.4778   25.2894   56.1818 H   0  0
    3.8434   25.8771   54.0107 H   0  0
    5.5473   28.5582   49.1436 H   0  0
    7.0775   30.5581   49.1108 H   0  0
    9.1586   26.6982   55.4765 H   0  0
    8.4979   25.5935   57.5780 H   0  0
    6.8925   27.3679   52.8648 H   0  0
    3.3804   28.5860   47.8134 H   0  0
    4.3237   32.1208   53.6242 H   0  0
    0.3731   32.1698   49.3580 H   0  0
    7.8379   32.6527   50.1572 H   0  0
   -0.9000   30.6104   52.3852 H   0  0
   -1.2919   30.8740   50.6883 H   0  0
   -0.1808   31.9620   51.4879 H   0  0
    2.9687   30.5644   46.4100 H   0  0
    5.7894   34.1252   53.6080 H   0  0
    1.5017   32.3695   47.2219 H   0  0
    7.5420   34.3658   51.8882 H   0  0
  1  3  1  0
  1  4  1  0
  1  6  2  0
  2  4  2  0
  2  9  1  0
  3  8  1  0
  3 32  1  0
  4 13  1  0
  5 10  2  0
  5 11  1  0
  5 12  1  0
  6  7  1  0
  6 33  1  0
  7 12  2  0
  8 14  2  0
  8 23  1  0
  9 15  2  0
  9 24  1  0
 10 17  1  0
 10 21  1  0
 11 18  2  0
 11 34  1  0
 12 35  1  0
 13 16  2  0
 13 36  1  0
 14 22  1  0
 14 25  1  0
 15 16  1  0
 15 26  1  0
 16 37  1  0
 17 19  2  0
 17 38  1  0
 18 19  1  0
 18 20  1  0
 19 39  1  0
 21 40  1  0
 22 27  1  0
 23 28  2  0
 23 41  1  0
 24 29  2  0
 24 42  1  0
 25 30  2  0
 25 43  1  0
 26 31  2  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 30  1  0
 28 48  1  0
 29 31  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  CHG  1   6   1
M  END
> <Name>
ligand_285

> <OBJECTID>
9223372105577594891

> <activity>
0

> <MY_Bayesian>
-26.6401757865186

> <MY_Bayesian#Enrichment>
2.66233807593764e-003

> <MY_Bayesian#EstPGood>
1.28747639996109e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.875

$$$$
ligand_394
  SciTegic09172218193D

 32 33  0  0  1  0            999 V2000
    6.2471   27.1044   51.4883 C   0  0
    6.0086   27.6330   52.7712 C   0  0
    5.1917   27.2956   50.6966 N   0  0
    7.4228   26.4295   51.0034 N   0  3
    4.7352   28.1289   52.6943 N   0  0
    4.2879   27.8977   51.4257 C   0  0
    6.9979   27.7290   54.2265 S   0  0
    8.3061   26.1581   51.8121 O   0  5
    5.9677   24.5692   58.0160 C   0  0
    7.4871   26.1576   49.8062 O   0  0
    7.0377   24.9576   58.8292 C   0  0
    5.9288   24.9580   56.6793 C   0  0
    8.0608   25.7482   58.2792 C   0  0
    6.9772   25.6874   56.1238 C   0  0
    6.9954   25.9531   54.6277 C   0  0
    4.5403   23.5143   58.7081 Br  0  0
    8.0366   26.0996   56.9323 C   0  0
    7.0171   24.5330   60.1447 O   0  0
    2.9167   28.2961   50.9395 C   0  0
    8.0827   24.9046   61.0093 C   0  0
    4.2248   28.5891   53.4341 H   0  0
    5.1065   24.6432   56.0596 H   0  0
    8.9013   26.0712   58.8732 H   0  0
    7.8978   25.5004   54.2218 H   0  0
    6.1564   25.4518   54.1393 H   0  0
    8.8547   26.6680   56.5144 H   0  0
    2.7755   28.0548   49.8852 H   0  0
    2.7427   29.3682   51.0486 H   0  0
    2.1291   27.7783   51.4876 H   0  0
    8.1550   25.9885   61.0982 H   0  0
    9.0382   24.5086   60.6603 H   0  0
    7.9060   24.5003   62.0056 H   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  7  1  0
  3  6  2  0
  4  8  1  0
  4 10  2  0
  5  6  1  0
  5 21  1  0
  6 19  1  0
  7 15  1  0
  9 11  2  0
  9 12  1  0
  9 16  1  0
 11 13  1  0
 11 18  1  0
 12 14  2  0
 12 22  1  0
 13 17  2  0
 13 23  1  0
 14 15  1  0
 14 17  1  0
 15 24  1  0
 15 25  1  0
 17 26  1  0
 18 20  1  0
 19 27  1  0
 19 28  1  0
 19 29  1  0
 20 30  1  0
 20 31  1  0
 20 32  1  0
M  CHG  2   4   1   8  -1
M  END
> <Name>
ligand_394

> <OBJECTID>
9223372054037987339

> <activity>
0

> <MY_Bayesian>
-26.7081954857871

> <MY_Bayesian#Enrichment>
2.62309797031377e-003

> <MY_Bayesian#EstPGood>
1.26850033137712e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.890625

$$$$
ligand_540
  SciTegic09172218193D

 23 24  0  0  1  0            999 V2000
    4.6660   26.7797   52.8167 C   0  0
    6.3227   27.1638   53.2151 S   0  0
    4.2041   25.7581   53.4877 N   0  0
    3.9967   28.7435   51.3424 C   0  0
    5.1202   25.2476   54.3972 N   0  0
    3.2424   29.0774   50.1961 C   0  0
    3.8978   27.4452   51.8879 N   0  0
    6.2703   25.8769   54.3873 C   0  0
    3.2968   30.3758   49.6705 C   0  0
    4.7606   29.7486   51.9560 C   0  0
    4.0812   31.3474   50.2883 C   0  0
    4.8090   31.0373   51.4308 C   0  0
    2.3062   30.8554   48.1093 Br  0  0
    2.4366   28.1581   49.5632 O   0  0
    5.8564   32.3790   52.2843 Br  0  0
    7.4157   25.5227   55.3055 C   0  0
    3.0966   26.9466   51.5302 H   0  0
    5.2968   29.5658   52.8719 H   0  0
    4.1206   32.3484   49.8880 H   0  0
    2.7395   27.2395   49.5645 H   0  0
    8.3047   25.2394   54.7447 H   0  0
    7.1764   24.6886   55.9668 H   0  0
    7.6898   26.3635   55.9429 H   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  8  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
  4 10  1  0
  5  8  2  0
  6  9  1  0
  6 14  1  0
  7 17  1  0
  8 16  1  0
  9 11  2  0
  9 13  1  0
 10 12  2  0
 10 18  1  0
 11 12  1  0
 11 19  1  0
 12 15  1  0
 14 20  1  0
 16 21  1  0
 16 22  1  0
 16 23  1  0
M  END
> <Name>
ligand_540

> <OBJECTID>
9223372436290076683

> <activity>
0

> <MY_Bayesian>
-27.1725307218512

> <MY_Bayesian#Enrichment>
2.37201071732646e-003

> <MY_Bayesian#EstPGood>
1.14707739284278e-003

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.90625

$$$$
ligand_488
  SciTegic09172218193D

 40 42  0  0  1  0            999 V2000
    2.0555   30.7750   50.3412 C   0  0
    3.2358   30.4553   50.9097 N   0  0
    3.3323   29.1149   51.2944 C   0  0
    1.6410   32.0001   49.9792 N   0  3
    1.1065   29.3656   49.9974 S   0  0
    2.3084   28.3875   50.8191 C   0  0
    4.4702   28.5060   52.0471 C   0  0
    6.5597   27.2966   53.5182 C   0  0
    0.3292   32.3656   49.5717 C   0  0
   -0.0944   32.1579   48.2581 C   0  0
    4.8839   27.1968   51.7639 C   0  0
    5.1062   29.1875   53.0924 C   0  0
    6.1404   28.5987   53.8144 C   0  0
    5.9178   26.6000   52.4829 C   0  0
    5.5833   30.9273   50.2556 C   0  0
    4.3413   31.4498   50.9618 C   0  0
    6.8197   30.9866   50.7725 C   0  0
   -1.3792   32.5581   47.8884 C   0  0
   -2.0593   32.1590   46.1564 Br  0  0
   -1.7778   33.4221   50.1073 C   0  0
   -0.5119   32.9936   50.4888 C   0  0
   -2.2055   33.2014   48.8039 C   0  0
    7.6614   26.6705   54.2869 N   0  3
    8.3055   27.3616   55.0733 O   0  5
    7.9060   25.4841   54.0901 O   0  0
    2.2350   32.7572   50.2884 H   0  0
    2.1535   27.3240   50.9302 H   0  0
    0.5516   31.6732   47.5412 H   0  0
    4.4094   26.6299   50.9757 H   0  0
    4.7731   30.1678   53.3916 H   0  0
    6.5995   29.1580   54.6172 H   0  0
    6.2073   25.5889   52.2338 H   0  0
    5.4407   30.4985   49.2738 H   0  0
    4.0300   32.3543   50.4446 H   0  0
    4.5311   31.7265   51.9969 H   0  0
    7.0057   31.4136   51.7471 H   0  0
    7.6719   30.6111   50.2280 H   0  0
   -2.4262   33.9164   50.8171 H   0  0
   -0.1811   33.1662   51.5042 H   0  0
   -3.1963   33.5143   48.5034 H   0  0
  1  2  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2 16  1  0
  3  6  2  0
  3  7  1  0
  4  9  1  0
  4 26  1  0
  5  6  1  0
  6 27  1  0
  7 11  1  0
  7 12  2  0
  8 13  2  0
  8 14  1  0
  8 23  1  0
  9 10  2  0
  9 21  1  0
 10 18  1  0
 10 28  1  0
 11 14  2  0
 11 29  1  0
 12 13  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 16  1  0
 15 17  2  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 19  1  0
 18 22  2  0
 20 21  2  0
 20 22  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 24  1  0
 23 25  2  0
M  CHG  3   4   1  23   1  24  -1
M  END
> <Name>
ligand_488

> <OBJECTID>
9223372200066875403

> <activity>
0

> <MY_Bayesian>
-28.1856725615747

> <MY_Bayesian#Enrichment>
1.91312751365384e-003

> <MY_Bayesian#EstPGood>
9.25166696974835e-004

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.921875

$$$$
ligand_506
  SciTegic09172218193D

 27 30  0  0  1  0            999 V2000
    6.1738   29.1054   52.3375 C   0  0
    5.7397   28.3452   51.2279 C   0  0
    5.6078   30.3809   52.5225 C   0  0
    4.6590   30.8961   51.6182 C   0  0
    4.7458   28.8587   50.3786 C   0  0
    6.2743   26.9928   50.9451 N   0  3
    4.2002   30.1305   50.5401 C   0  0
    7.4030   28.5168   53.4882 S   0  0
    7.2361   26.5989   55.4449 C   0  0
    6.6388   27.1448   54.2999 C   0  0
    5.9060   31.2077   53.5530 N   0  0
    4.2449   32.1564   51.8784 N   0  0
    5.0962   32.6197   53.2380 S   0  0
    6.5587   25.5208   56.0438 C   0  0
    8.3542   26.9337   56.1580 N   0  0
    7.2752   25.2398   57.1771 N   0  0
    5.4620   26.6416   53.8342 N   0  0
    5.4439   24.9580   55.5952 N   0  0
    8.3062   26.1494   57.2046 C   0  0
    5.4758   26.1311   50.6071 O   0  5
    4.9401   25.5746   54.4922 C   0  0
    7.4803   26.7863   51.0242 O   0  0
    2.8748   30.7658   49.3249 Br  0  0
    4.3742   28.2590   49.5605 H   0  0
    7.0872   24.5547   57.8944 H   0  0
    9.0061   26.1574   58.0298 H   0  0
    4.0122   25.1833   54.1000 H   0  0
  1  2  2  0
  1  3  1  0
  1  8  1  0
  2  5  1  0
  2  6  1  0
  3  4  1  0
  3 11  2  0
  4  7  1  0
  4 12  2  0
  5  7  2  0
  5 24  1  0
  6 20  1  0
  6 22  2  0
  7 23  1  0
  8 10  1  0
  9 10  2  0
  9 14  1  0
  9 15  1  0
 10 17  1  0
 11 13  1  0
 12 13  1  0
 14 16  1  0
 14 18  2  0
 15 19  2  0
 16 19  1  0
 16 25  1  0
 17 21  2  0
 18 21  1  0
 19 26  1  0
 21 27  1  0
M  CHG  2   6   1  20  -1
M  END
> <Name>
ligand_506

> <OBJECTID>
9223372058332954635

> <activity>
0

> <MY_Bayesian>
-29.8867192641837

> <MY_Bayesian#Enrichment>
1.35240952841562e-003

> <MY_Bayesian#EstPGood>
6.54009859474513e-004

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.9375

$$$$
ligand_411
  SciTegic09172218193D

 35 36  0  0  1  0            999 V2000
    4.3419   29.3372   50.3334 C   0  0
    4.3066   28.0832   50.8427 C   0  0
    3.6699   29.5966   49.0977 C   0  0
    3.1064   29.7604   48.0999 N   0  0
    4.9991   30.5026   50.9714 C   0  0
    6.6422   27.5138   53.7770 C   0  0
    4.9153   27.5526   52.0825 C   0  0
    6.1418   28.0096   52.5754 C   0  0
    5.9306   26.5651   54.5097 C   0  0
    6.1584   31.0646   50.4353 C   0  0
    4.7129   26.0875   54.0067 C   0  0
    6.5433   24.9738   57.8339 C   0  0
    7.7855   25.3969   58.1280 C   0  0
    8.3043   28.1567   54.4265 Br  0  0
    4.2255   26.5683   52.7947 C   0  0
    6.7055   30.5580   49.3131 F   0  0
    6.4931   26.1579   55.7043 O   0  0
    4.4704   31.0530   52.1367 C   0  0
    5.7546   25.3141   56.5782 C   0  0
    6.7700   32.1524   51.0472 C   0  0
    5.0853   32.1354   52.7547 C   0  0
    6.2322   32.6912   52.2079 C   0  0
    3.7705   27.3475   50.2589 H   0  0
    6.7112   28.7523   52.0374 H   0  0
    4.1297   25.3530   54.5403 H   0  0
    6.0327   24.3317   58.5394 H   0  0
    8.3398   26.0411   57.4594 H   0  0
    8.2711   25.1032   59.0501 H   0  0
    3.2790   26.1979   52.4309 H   0  0
    3.5796   30.6307   52.5753 H   0  0
    4.8233   25.7967   56.8722 H   0  0
    5.5061   24.3835   56.0727 H   0  0
    7.6704   32.5759   50.6256 H   0  0
    4.6682   32.5456   53.6633 H   0  0
    6.7057   33.5363   52.6864 H   0  0
  1  2  2  0
  1  3  1  0
  1  5  1  0
  2  7  1  0
  2 23  1  0
  3  4  3  0
  5 10  2  0
  5 18  1  0
  6  8  2  0
  6  9  1  0
  6 14  1  0
  7  8  1  0
  7 15  2  0
  8 24  1  0
  9 11  2  0
  9 17  1  0
 10 16  1  0
 10 20  1  0
 11 15  1  0
 11 25  1  0
 12 13  2  0
 12 19  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 17 19  1  0
 18 21  2  0
 18 30  1  0
 19 31  1  0
 19 32  1  0
 20 22  2  0
 20 33  1  0
 21 22  1  0
 21 34  1  0
 22 35  1  0
M  END
> <Name>
ligand_411

> <OBJECTID>
9223372255901450251

> <activity>
0

> <MY_Bayesian>
-32.4390670674924

> <MY_Bayesian#Enrichment>
8.3108603278567e-004

> <MY_Bayesian#EstPGood>
4.01903748896352e-004

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.953125

$$$$
ligand_327
  SciTegic09172218193D

 46 49  0  0  1  0            999 V2000
    5.5854   28.3343   52.2812 N   0  0
    5.9791   27.1173   52.8323 C   0  0
    5.7101   26.1255   52.0279 N   0  0
    4.9798   27.9410   51.0947 C   0  0
    5.1060   26.6543   50.9054 N   0  0
    6.8972   25.8461   56.3125 C   0  0
    8.6703   26.1580   57.6532 N   0  0
    6.6816   25.1332   57.5523 C   0  0
    7.8032   25.3541   58.3411 C   0  0
    8.1619   26.4886   56.4236 C   0  0
    6.6735   26.8849   54.1266 C   0  0
    6.1599   26.0405   55.1239 C   0  0
    5.6909   29.6528   52.8065 C   0  0
    0.9984   30.7826   48.2880 N   0  0
    1.1062   29.8837   49.0085 C   0  0
    8.6861   27.2949   55.4179 C   0  0
    7.9060   27.4996   54.2891 C   0  0
    4.0618   28.9580   49.9833 S   0  0
    5.9061   30.7443   51.9524 C   0  0
    5.5060   29.8826   54.1729 C   0  0
    1.2421   28.7399   49.9241 C   0  0
    5.4990   32.2594   53.7802 C   0  0
    5.7898   32.0469   52.4348 C   0  0
    5.4234   31.1853   54.6611 C   0  0
    5.4595   24.3329   57.9308 C   0  0
    5.1060   34.0146   54.4088 Br  0  0
    8.1756   24.8853   59.7294 C   0  0
    2.4648   28.8195   50.8475 C   0  0
    9.5683   26.4194   58.0372 H   0  0
    5.2004   25.5622   54.9896 H   0  0
    9.6540   27.7580   55.4880 H   0  0
    8.2924   28.1351   53.5047 H   0  0
    6.0985   30.5956   50.9005 H   0  0
    5.3418   29.0598   54.8507 H   0  0
    1.2845   27.8332   49.3196 H   0  0
    0.3308   28.6852   50.5193 H   0  0
    5.8770   32.8856   51.7596 H   0  0
    5.2071   31.3580   55.7051 H   0  0
    5.6480   23.6321   58.7431 H   0  0
    5.1060   23.7580   57.0882 H   0  0
    4.6293   24.9580   58.2469 H   0  0
    7.4022   24.2645   60.1805 H   0  0
    8.3416   25.7236   60.4072 H   0  0
    9.0925   24.2951   59.7218 H   0  0
    2.4636   27.9363   51.4880 H   0  0
    2.3746   29.6789   51.5132 H   0  0
  1  2  1  0
  1  4  1  0
  1 13  1  0
  2  3  2  0
  2 11  1  0
  3  5  1  0
  4  5  2  0
  4 18  1  0
  6  8  1  0
  6 10  1  0
  6 12  2  0
  7  9  1  0
  7 10  1  0
  7 29  1  0
  8  9  2  0
  8 25  1  0
  9 27  1  0
 10 16  2  0
 11 12  1  0
 11 17  2  0
 12 30  1  0
 13 19  2  0
 13 20  1  0
 14 15  3  0
 15 21  1  0
 16 17  1  0
 16 31  1  0
 17 32  1  0
 18 28  1  0
 19 23  1  0
 19 33  1  0
 20 24  2  0
 20 34  1  0
 21 28  1  0
 21 35  1  0
 21 36  1  0
 22 23  2  0
 22 24  1  0
 22 26  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
 27 42  1  0
 27 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
M  END
> <Name>
ligand_327

> <OBJECTID>
9223372414815240203

> <activity>
0

> <MY_Bayesian>
-35.3927399863273

> <MY_Bayesian#Enrichment>
4.11880988883992e-004

> <MY_Bayesian#EstPGood>
1.99180959613484e-004

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.96875

$$$$
ligand_497
  SciTegic09172218193D

 40 43  0  0  1  0            999 V2000
    5.7724   29.5238   51.6980 C   0  0
    5.9060   29.8584   53.0716 C   0  0
    6.3060   28.3866   51.1854 N   0  0
   -0.9915   32.9580   48.4645 C   0  0
   -2.2790   33.5202   48.6815 N   0  3
    5.5060   31.1735   53.7500 C   0  0
    6.5077   28.9313   53.8810 N   0  0
    5.1013   30.2705   50.7660 O   0  0
    4.2836   32.1580   51.8593 N   0  0
    4.8024   32.2527   53.1537 C   0  0
    6.9250   27.5720   52.0692 C   0  0
   -0.2101   32.7147   49.5467 O   0  0
    3.9874   30.9391   51.2136 C   0  0  1  0  0  0
    7.0250   27.7955   53.3977 N   0  0
   -0.3248   32.5579   47.3179 C   0  0
    0.9508   32.1580   49.1173 C   0  0
    0.9153   32.0623   47.7333 C   0  0
    3.0682   31.1504   50.0291 C   0  0
    1.9277   31.8569   50.1296 C   0  0
   -3.0885   33.4365   47.7638 O   0  5
    5.8980   31.3580   55.0880 C   0  0
   -2.4940   34.0381   49.7720 O   0  0
    4.5934   33.4334   53.8880 C   0  0
    7.7776   26.1580   51.4694 S   0  0
    5.5508   32.4815   55.8335 C   0  0
    4.9283   33.5425   55.2204 C   0  0
    5.9060   32.5931   57.6994 Br  0  0
    7.5060   26.0220   49.6810 C   0  0
    4.2294   33.0107   51.3230 H   0  0
    3.4397   30.2849   51.8996 H   0  0
   -0.6945   32.6194   46.3046 H   0  0
    1.7006   31.6775   47.0989 H   0  0
    3.3782   30.6982   49.0974 H   0  0
    1.6656   32.2762   51.0880 H   0  0
    6.4943   30.6033   55.5563 H   0  0
    4.0508   34.2705   53.4880 H   0  0
    4.6785   34.4325   55.7777 H   0  0
    8.1399   25.2393   49.2636 H   0  0
    7.7411   26.9580   49.1744 H   0  0
    6.4676   25.7582   49.4880 H   0  0
  1  2  2  0
  1  3  1  0
  1  8  1  0
  2  6  1  0
  2  7  1  0
  3 11  2  0
  4  5  1  0
  4 12  1  0
  4 15  2  0
  5 20  1  0
  5 22  2  0
  6 10  2  0
  6 21  1  0
  7 14  2  0
  8 13  1  0
  9 10  1  0
  9 13  1  0
  9 29  1  0
 10 23  1  0
 11 14  1  0
 11 24  1  0
 12 16  1  0
 13 18  1  0
 13 30  1  0
 15 17  1  0
 15 31  1  0
 16 17  2  0
 16 19  1  0
 17 32  1  0
 18 19  2  0
 18 33  1  0
 19 34  1  0
 21 25  2  0
 21 35  1  0
 23 26  2  0
 23 36  1  0
 24 28  1  0
 25 26  1  0
 25 27  1  0
 26 37  1  0
 28 38  1  0
 28 39  1  0
 28 40  1  0
M  CHG  2   5   1  20  -1
M  END
> <Name>
ligand_497

> <OBJECTID>
9223372182887006219

> <activity>
0

> <MY_Bayesian>
-36.2463670767735

> <MY_Bayesian#Enrichment>
3.33437293193751e-004

> <MY_Bayesian#EstPGood>
1.61246480953652e-004

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
0.984375

$$$$
ligand_365
  SciTegic09172218193D

 42 45  0  0  1  0            999 V2000
    5.9860   27.6716   53.2006 C   0  0
    6.0998   28.9193   52.2665 C   0  0  2  0  0  0
    4.8732   26.8911   53.1019 C   0  0
    5.9042   30.3209   52.8841 C   0  0
    3.9706   28.1496   51.2378 C   0  0
    3.9059   27.1874   52.1886 N   0  0
    5.2140   28.6638   51.1017 N   0  0
    7.1004   27.4608   54.1607 C   0  0
    6.1145   31.4835   52.0946 C   0  0
    5.5060   30.4758   54.2267 C   0  0
    5.9057   32.7653   52.6233 C   0  0
    5.3246   31.7617   54.7244 C   0  0
    5.5043   32.8657   53.9465 C   0  0
    7.3452   25.4592   57.2230 C   0  0
    4.9477   32.1454   55.9728 O   0  0
    5.2447   33.9855   54.6712 O   0  0
    6.8912   26.4964   55.0875 O   0  0
    6.2124   24.7139   57.1105 O   0  0
    3.0276   28.4687   50.5220 O   0  0
    4.9994   33.5463   55.9799 C   0  0
    8.1364   28.1223   54.1095 O   0  0
    7.7158   25.5232   58.5580 C   0  0
    5.8591   24.3184   58.3592 C   0  0
    6.7750   24.7912   59.2837 C   0  0
    7.9295   26.0346   55.9522 C   0  0
    6.7061   31.3688   50.2864 Br  0  0
    4.5305   25.6306   53.8955 C   0  0
    7.1062   28.9469   51.8477 H   0  0
    3.0293   26.6912   52.2002 H   0  0
    5.3337   29.2780   50.3103 H   0  0
    5.3263   29.6208   54.8586 H   0  0
    6.0652   33.6457   52.0176 H   0  0
    4.0603   33.9599   56.3492 H   0  0
    5.7965   33.8867   56.6441 H   0  0
    8.5762   26.0398   58.9597 H   0  0
    4.9619   23.7235   58.4379 H   0  0
    6.7607   24.6310   60.3524 H   0  0
    8.6304   26.8347   56.1975 H   0  0
    8.5003   25.2712   55.4245 H   0  0
    3.6713   25.0920   53.4916 H   0  0
    4.3105   25.8838   54.9327 H   0  0
    5.3619   24.9264   53.8810 H   0  0
  1  2  1  0
  1  3  2  0
  1  8  1  0
  2  4  1  0
  2  7  1  0
  2 28  1  0
  3  6  1  0
  3 27  1  0
  4  9  2  0
  4 10  1  0
  5  6  1  0
  5  7  1  0
  5 19  2  0
  6 29  1  0
  7 30  1  0
  8 17  1  0
  8 21  2  0
  9 11  1  0
  9 26  1  0
 10 12  2  0
 10 31  1  0
 11 13  2  0
 11 32  1  0
 12 13  1  0
 12 15  1  0
 13 16  1  0
 14 18  1  0
 14 22  2  0
 14 25  1  0
 15 20  1  0
 16 20  1  0
 17 25  1  0
 18 23  1  0
 20 33  1  0
 20 34  1  0
 22 24  1  0
 22 35  1  0
 23 24  2  0
 23 36  1  0
 24 37  1  0
 25 38  1  0
 25 39  1  0
 27 40  1  0
 27 41  1  0
 27 42  1  0
M  END
> <Name>
ligand_365

> <OBJECTID>
9223372440585043979

> <activity>
0

> <MY_Bayesian>
-37.701963344163

> <MY_Bayesian#Enrichment>
2.32559440116474e-004

> <MY_Bayesian#EstPGood>
1.12463099049761e-004

> <MY_Bayesian#Prediction>
false

> <%TP>
1

> <%FP>
1

$$$$
