CHEMBL3402753_200
                    3D
 Schrodinger Suite 2022-3.
 46 49  0  0  1  0            999 V2000
   24.0334   34.0645   50.5646 C   0  0  0  0  0  0
   23.6641   33.7796   52.0079 C   0  0  0  0  0  0
   22.4301   33.2273   52.3426 C   0  0  0  0  0  0
   22.1327   32.9567   53.6791 C   0  0  0  0  0  0
   23.0837   33.2404   54.6743 C   0  0  0  0  0  0
   24.2843   33.7995   54.3469 N   0  0  0  0  0  0
   24.5596   34.0500   53.0422 C   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0644   31.4998   58.2351 C   0  0  0  0  0  0
   19.7649   30.1237   57.8006 N   0  0  0  0  0  0
   19.2790   29.9825   56.4977 N   0  0  0  0  0  0
   18.9501   28.8338   55.9980 C   0  0  0  0  0  0
   19.1798   27.6737   56.8466 C   0  0  0  0  0  0
   19.6717   27.7989   58.1000 C   0  0  0  0  0  0
   19.9894   29.0875   58.6859 C   0  0  0  0  0  0
   20.3850   29.1940   59.8479 O   0  0  0  0  0  0
   18.3646   28.6925   54.6418 C   0  0  0  0  0  0
   17.8835   29.8331   53.9697 C   0  0  0  0  0  0
   17.2747   29.7275   52.7209 C   0  0  0  0  0  0
   16.8145   30.8401   52.1023 F   0  0  0  0  0  0
   17.1294   28.4808   52.1208 C   0  0  0  0  0  0
   17.6009   27.3398   52.7669 C   0  0  0  0  0  0
   17.4484   26.1274   52.1929 F   0  0  0  0  0  0
   18.2197   27.4451   54.0119 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   24.5780   33.2180   50.1425 H   0  0  0  0  0  0
   24.6697   34.9477   50.4898 H   0  0  0  0  0  0
   23.1441   34.2414   49.9577 H   0  0  0  0  0  0
   21.7036   33.0044   51.5746 H   0  0  0  0  0  0
   21.1808   32.4975   53.9015 H   0  0  0  0  0  0
   25.5273   34.4799   52.8260 H   0  0  0  0  0  0
   24.9543   33.1330   56.6889 H   0  0  0  0  0  0
   24.5813   32.4545   59.0198 H   0  0  0  0  0  0
   22.3657   31.6848   59.7483 H   0  0  0  0  0  0
   19.9239   31.6255   59.3113 H   0  0  0  0  0  0
   19.3261   32.1783   57.7974 H   0  0  0  0  0  0
   18.9651   26.6688   56.5140 H   0  0  0  0  0  0
   19.8367   26.9147   58.6985 H   0  0  0  0  0  0
   17.9605   30.8130   54.4157 H   0  0  0  0  0  0
   16.6506   28.3926   51.1573 H   0  0  0  0  0  0
   18.5723   26.5295   54.4644 H   0  0  0  0  0  0
   20.8406   32.3145   55.8423 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 29  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 28  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 45  1  0  0  0
 29 46  1  0  0  0
M  END
> <r_exp_dg>
-9.13905

$$$$
CHEMBL3402747_3400
                    3D
 Schrodinger Suite 2022-3.
 42 45  0  0  1  0            999 V2000
   24.8526   34.1470   51.7992 C   0  0  0  0  0  0
   23.8718   33.7418   52.8684 C   0  0  0  0  0  0
   22.6280   33.4438   52.5729 N   0  0  0  0  0  0
   22.0882   33.1020   53.8097 O   0  0  0  0  0  0
   23.1079   33.2537   54.6937 C   0  0  0  0  0  0
   24.2171   33.6673   54.1366 N   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0644   31.4998   58.2351 C   0  0  0  0  0  0
   19.8112   30.0851   57.9009 N   0  0  0  0  0  0
   19.3092   29.8394   56.6148 N   0  0  0  0  0  0
   19.0639   28.6404   56.1872 C   0  0  0  0  0  0
   19.3488   27.5520   57.1056 C   0  0  0  0  0  0
   19.8608   27.7781   58.3358 C   0  0  0  0  0  0
   20.1367   29.1144   58.8300 C   0  0  0  0  0  0
   20.5994   29.3134   59.9570 O   0  0  0  0  0  0
   18.5239   28.3539   54.8402 C   0  0  0  0  0  0
   18.8248   29.2107   53.7699 C   0  0  0  0  0  0
   18.3532   28.9398   52.4872 C   0  0  0  0  0  0
   18.6569   29.7763   51.4649 F   0  0  0  0  0  0
   17.5692   27.8146   52.2531 C   0  0  0  0  0  0
   17.2611   26.9522   53.3037 C   0  0  0  0  0  0
   16.5072   25.8563   53.0793 F   0  0  0  0  0  0
   17.7358   27.2193   54.5861 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   24.5252   35.0503   51.2849 H   0  0  0  0  0  0
   24.9458   33.3732   51.0366 H   0  0  0  0  0  0
   25.8539   34.3361   52.1881 H   0  0  0  0  0  0
   24.9464   33.1697   56.6940 H   0  0  0  0  0  0
   24.5758   32.4685   59.0272 H   0  0  0  0  0  0
   22.3781   31.6892   59.7520 H   0  0  0  0  0  0
   19.9025   31.7013   59.2977 H   0  0  0  0  0  0
   19.3168   32.1207   57.7348 H   0  0  0  0  0  0
   19.1915   26.5242   56.8154 H   0  0  0  0  0  0
   20.0804   26.9428   58.9815 H   0  0  0  0  0  0
   19.4377   30.0905   53.9121 H   0  0  0  0  0  0
   17.2113   27.6050   51.2582 H   0  0  0  0  0  0
   17.4864   26.5180   55.3707 H   0  0  0  0  0  0
   20.8428   32.3216   55.8349 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 28  2  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 41  1  0  0  0
 28 42  1  0  0  0
M  END
> <r_exp_dg>
-7.46041

$$$$
CHEMBL3402744_300
                    3D
 Schrodinger Suite 2022-3.
 42 44  0  0  1  0            999 V2000
   25.0532   34.0430   51.8761 C   0  0  0  0  0  0
   23.9078   33.9027   52.7144 O   0  0  0  0  0  0
   24.0717   33.6620   54.0455 C   0  0  0  0  0  0
   25.1417   33.8384   54.5675 O   0  0  0  0  0  0
   22.9742   33.2091   54.7468 N   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0644   31.4998   58.2351 C   0  0  0  0  0  0
   19.7890   30.0928   57.8807 N   0  0  0  0  0  0
   19.3751   29.8592   56.5636 N   0  0  0  0  0  0
   19.1469   28.6670   56.1061 C   0  0  0  0  0  0
   19.3403   27.5704   57.0429 C   0  0  0  0  0  0
   19.7377   27.7903   58.3171 C   0  0  0  0  0  0
   20.0084   29.1198   58.8344 C   0  0  0  0  0  0
   20.3865   29.2990   59.9955 O   0  0  0  0  0  0
   18.7205   28.4063   54.7074 C   0  0  0  0  0  0
   18.9490   29.3738   53.7134 C   0  0  0  0  0  0
   18.5823   29.1417   52.3874 C   0  0  0  0  0  0
   18.8077   30.0903   51.4510 F   0  0  0  0  0  0
   17.9914   27.9345   52.0253 C   0  0  0  0  0  0
   17.7533   26.9633   52.9945 C   0  0  0  0  0  0
   17.1728   25.7926   52.6490 F   0  0  0  0  0  0
   18.1111   27.2003   54.3225 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   24.7438   34.2742   50.8574 H   0  0  0  0  0  0
   25.6363   33.1214   51.8520 H   0  0  0  0  0  0
   25.6986   34.8482   52.2243 H   0  0  0  0  0  0
   22.1431   33.0678   54.1905 H   0  0  0  0  0  0
   24.9572   33.1511   56.7157 H   0  0  0  0  0  0
   24.5845   32.4604   59.0180 H   0  0  0  0  0  0
   22.3701   31.6919   59.7507 H   0  0  0  0  0  0
   19.9134   31.6862   59.2999 H   0  0  0  0  0  0
   19.3226   32.1390   57.7511 H   0  0  0  0  0  0
   19.1925   26.5431   56.7456 H   0  0  0  0  0  0
   19.8814   26.9521   58.9821 H   0  0  0  0  0  0
   19.4234   30.3140   53.9546 H   0  0  0  0  0  0
   17.7237   27.7486   50.9964 H   0  0  0  0  0  0
   17.8976   26.4174   55.0356 H   0  0  0  0  0  0
   20.8402   32.3344   55.8361 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 27  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 26  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 41  1  0  0  0
 27 42  1  0  0  0
M  END
> <r_exp_dg>
-8.89882

$$$$
CHEMBL3402745_200
                    3D
 Schrodinger Suite 2022-3.
 45 47  0  0  1  0            999 V2000
   25.0098   33.1293   50.6528 C   0  0  0  0  0  0
   25.0532   34.0430   51.8761 C   0  0  0  0  0  0
   23.9078   33.9027   52.7144 O   0  0  0  0  0  0
   24.0717   33.6620   54.0455 C   0  0  0  0  0  0
   25.1417   33.8384   54.5675 O   0  0  0  0  0  0
   22.9742   33.2091   54.7468 N   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0644   31.4998   58.2351 C   0  0  0  0  0  0
   19.7985   30.0942   57.8767 N   0  0  0  0  0  0
   19.3433   29.8690   56.5744 N   0  0  0  0  0  0
   19.0953   28.6826   56.1196 C   0  0  0  0  0  0
   19.3481   27.5775   57.0338 C   0  0  0  0  0  0
   19.8019   27.7856   58.2899 C   0  0  0  0  0  0
   20.0662   29.1135   58.8142 C   0  0  0  0  0  0
   20.4608   29.2941   59.9692 O   0  0  0  0  0  0
   18.5714   28.4393   54.7504 C   0  0  0  0  0  0
   18.6443   29.4508   53.7757 C   0  0  0  0  0  0
   18.1478   29.2464   52.4881 C   0  0  0  0  0  0
   18.2076   30.2446   51.5759 F   0  0  0  0  0  0
   17.5866   28.0206   52.1443 C   0  0  0  0  0  0
   17.5099   27.0040   53.0902 C   0  0  0  0  0  0
   16.9531   25.8164   52.7638 F   0  0  0  0  0  0
   17.9960   27.2120   54.3793 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   25.8998   33.2673   50.0374 H   0  0  0  0  0  0
   24.1362   33.3414   50.0335 H   0  0  0  0  0  0
   24.9693   32.0797   50.9482 H   0  0  0  0  0  0
   25.9565   33.8322   52.4538 H   0  0  0  0  0  0
   25.0995   35.0887   51.5694 H   0  0  0  0  0  0
   22.1492   33.0555   54.1885 H   0  0  0  0  0  0
   24.9557   33.1548   56.7141 H   0  0  0  0  0  0
   24.5820   32.4680   59.0204 H   0  0  0  0  0  0
   22.3725   31.6772   59.7474 H   0  0  0  0  0  0
   19.9014   31.6838   59.3003 H   0  0  0  0  0  0
   19.3246   32.1346   57.7423 H   0  0  0  0  0  0
   19.2097   26.5498   56.7304 H   0  0  0  0  0  0
   20.0011   26.9440   58.9364 H   0  0  0  0  0  0
   19.0804   30.4122   54.0065 H   0  0  0  0  0  0
   17.2109   27.8558   51.1429 H   0  0  0  0  0  0
   17.8933   26.3945   55.0766 H   0  0  0  0  0  0
   20.8429   32.3281   55.8352 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 28  2  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 44  1  0  0  0
 28 45  1  0  0  0
M  END
> <r_exp_dg>
-9.13905

$$$$
CHEMBL3402750_400
                    3D
 Schrodinger Suite 2022-3.
 43 46  0  0  1  0            999 V2000
   22.7640   33.4689   50.7668 C   0  0  0  0  0  0
   23.0828   33.4940   52.2408 C   0  0  0  0  0  0
   24.2198   33.9272   52.9252 C   0  0  0  0  0  0
   24.2275   33.8111   54.2391 N   0  0  0  0  0  0
   23.1240   33.2611   54.6884 C   0  0  0  0  0  0
   21.9624   32.9170   53.4431 S   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0644   31.4998   58.2351 C   0  0  0  0  0  0
   19.8007   30.0867   57.9114 N   0  0  0  0  0  0
   19.2583   29.8436   56.6474 N   0  0  0  0  0  0
   18.9581   28.6537   56.2301 C   0  0  0  0  0  0
   19.2723   27.5603   57.1384 C   0  0  0  0  0  0
   19.8128   27.7851   58.3600 C   0  0  0  0  0  0
   20.1032   29.1226   58.8510 C   0  0  0  0  0  0
   20.5472   29.3239   59.9862 O   0  0  0  0  0  0
   18.3194   28.4080   54.9119 C   0  0  0  0  0  0
   17.7600   29.4853   54.1992 C   0  0  0  0  0  0
   17.0898   29.2821   52.9954 C   0  0  0  0  0  0
   16.5495   30.3362   52.3408 F   0  0  0  0  0  0
   16.9643   27.9981   52.4766 C   0  0  0  0  0  0
   17.5176   26.9184   53.1604 C   0  0  0  0  0  0
   17.3817   25.6676   52.6644 F   0  0  0  0  0  0
   18.1993   27.1201   54.3608 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   22.7454   32.4488   50.3827 H   0  0  0  0  0  0
   23.4980   34.0210   50.1787 H   0  0  0  0  0  0
   21.7876   33.9085   50.5599 H   0  0  0  0  0  0
   25.0896   34.3467   52.4386 H   0  0  0  0  0  0
   24.9489   33.1579   56.6923 H   0  0  0  0  0  0
   24.5768   32.4760   59.0255 H   0  0  0  0  0  0
   22.3680   31.6910   59.7479 H   0  0  0  0  0  0
   19.9004   31.7041   59.2948 H   0  0  0  0  0  0
   19.3276   32.1306   57.7333 H   0  0  0  0  0  0
   19.0835   26.5319   56.8709 H   0  0  0  0  0  0
   20.0378   26.9498   59.0075 H   0  0  0  0  0  0
   17.8203   30.4955   54.5788 H   0  0  0  0  0  0
   16.4309   27.8388   51.5509 H   0  0  0  0  0  0
   18.6159   26.2499   54.8399 H   0  0  0  0  0  0
   20.8346   32.3424   55.8448 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 28  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 42  1  0  0  0
 28 43  1  0  0  0
M  END
> <r_exp_dg>
-8.72837

$$$$
CHEMBL3402743_42
                    3D
 Schrodinger Suite 2022-3.
 57 59  0  0  1  0            999 V2000
   21.7989   32.7104   48.7372 C   0  0  0  0  0  0
   23.1639   32.3445   49.2011 N   0  3  0  0  0  0
   23.9508   31.6400   48.1573 C   0  0  0  0  0  0
   23.8634   33.5438   49.7280 C   0  0  0  0  0  0
   25.0098   33.1293   50.6528 C   0  0  0  0  0  0
   25.0532   34.0430   51.8761 C   0  0  0  0  0  0
   23.9078   33.9027   52.7144 O   0  0  0  0  0  0
   24.0717   33.6620   54.0455 C   0  0  0  0  0  0
   25.1417   33.8384   54.5675 O   0  0  0  0  0  0
   22.9742   33.2091   54.7468 N   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0758   31.5146   58.3017 C   0  0  0  0  0  0
   19.7762   30.1092   57.9710 N   0  0  0  0  0  0
   19.2869   29.8695   56.6824 N   0  0  0  0  0  0
   19.0074   28.6812   56.2469 C   0  0  0  0  0  0
   19.2607   27.5854   57.1754 C   0  0  0  0  0  0
   19.7370   27.8104   58.4213 C   0  0  0  0  0  0
   20.0303   29.1388   58.9208 C   0  0  0  0  0  0
   20.4420   29.3309   60.0679 O   0  0  0  0  0  0
   18.4554   28.4352   54.8870 C   0  0  0  0  0  0
   18.0253   27.1623   54.4656 C   0  0  0  0  0  0
   17.4772   26.9704   53.1969 C   0  0  0  0  0  0
   17.0523   25.7427   52.8249 F   0  0  0  0  0  0
   17.3623   28.0433   52.3181 C   0  0  0  0  0  0
   17.7893   29.3084   52.7090 C   0  0  0  0  0  0
   17.6721   30.3564   51.8630 F   0  0  0  0  0  0
   18.3313   29.5009   53.9788 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   21.2714   33.1584   49.5820 H   0  0  0  0  0  0
   21.3074   31.7891   48.4220 H   0  0  0  0  0  0
   21.8919   33.4093   47.9047 H   0  0  0  0  0  0
   24.9199   31.3822   48.5900 H   0  0  0  0  0  0
   24.0568   32.3004   47.2966 H   0  0  0  0  0  0
   23.3955   30.7397   47.8901 H   0  0  0  0  0  0
   24.1879   34.1091   48.8511 H   0  0  0  0  0  0
   23.0881   34.1271   50.2287 H   0  0  0  0  0  0
   24.8869   32.0933   50.9756 H   0  0  0  0  0  0
   25.9638   33.1800   50.1276 H   0  0  0  0  0  0
   25.9363   33.8289   52.4785 H   0  0  0  0  0  0
   25.1192   35.0863   51.5558 H   0  0  0  0  0  0
   22.1331   33.0860   54.2039 H   0  0  0  0  0  0
   24.9561   33.1591   56.7171 H   0  0  0  0  0  0
   24.5843   32.4677   59.0190 H   0  0  0  0  0  0
   22.3663   31.6867   59.7499 H   0  0  0  0  0  0
   19.9638   31.7191   59.3695 H   0  0  0  0  0  0
   19.3233   32.1529   57.8315 H   0  0  0  0  0  0
   19.0894   26.5559   56.9027 H   0  0  0  0  0  0
   19.9258   26.9748   59.0798 H   0  0  0  0  0  0
   18.0793   26.3002   55.1072 H   0  0  0  0  0  0
   16.9388   27.8926   51.3364 H   0  0  0  0  0  0
   18.6456   30.4982   54.2487 H   0  0  0  0  0  0
   20.8385   32.3286   55.8377 H   0  0  0  0  0  0
   23.0363   31.6688   49.9561 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 57  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 32  2  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 31  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  CHG  1   2   1
M  END
> <r_exp_dg>
-10.0637

$$$$
CHEMBL3402752_30000
                    3D
 Schrodinger Suite 2022-3.
 43 46  0  0  1  0            999 V2000
   25.4549   34.3580   52.1669 C   0  0  0  0  0  0
   24.2508   33.8520   52.9128 C   0  0  0  0  0  0
   24.2269   33.6794   54.2146 N   0  0  0  0  0  0
   23.0682   33.2195   54.6687 C   0  0  0  0  0  0
   22.1032   33.0639   53.6682 C   0  0  0  0  0  0
   22.7674   33.4592   52.1203 S   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0644   31.4998   58.2351 C   0  0  0  0  0  0
   19.7914   30.1163   57.8079 N   0  0  0  0  0  0
   19.3556   29.9492   56.4891 N   0  0  0  0  0  0
   19.1212   28.7809   55.9793 C   0  0  0  0  0  0
   19.3583   27.6373   56.8486 C   0  0  0  0  0  0
   19.8001   27.7908   58.1172 C   0  0  0  0  0  0
   20.0656   29.0955   58.6946 C   0  0  0  0  0  0
   20.4883   29.2323   59.8426 O   0  0  0  0  0  0
   18.6342   28.5857   54.5937 C   0  0  0  0  0  0
   18.8410   29.5843   53.6265 C   0  0  0  0  0  0
   18.4028   29.4100   52.3146 C   0  0  0  0  0  0
   18.6111   30.3831   51.4005 F   0  0  0  0  0  0
   17.7492   28.2361   51.9457 C   0  0  0  0  0  0
   17.5355   27.2357   52.8885 C   0  0  0  0  0  0
   16.8941   26.0994   52.5359 F   0  0  0  0  0  0
   17.9771   27.4093   54.1992 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   25.1923   35.2389   51.5862 H   0  0  0  0  0  0
   25.8234   33.6326   51.4418 H   0  0  0  0  0  0
   26.2833   34.6194   52.8242 H   0  0  0  0  0  0
   21.0867   32.7089   53.7451 H   0  0  0  0  0  0
   24.9501   33.1488   56.6840 H   0  0  0  0  0  0
   24.5866   32.4525   59.0157 H   0  0  0  0  0  0
   22.3670   31.6698   59.7439 H   0  0  0  0  0  0
   19.9192   31.6358   59.3074 H   0  0  0  0  0  0
   19.3205   32.1616   57.7827 H   0  0  0  0  0  0
   19.2129   26.6264   56.4984 H   0  0  0  0  0  0
   19.9825   26.9200   58.7282 H   0  0  0  0  0  0
   19.3535   30.5030   53.8775 H   0  0  0  0  0  0
   17.4104   28.1010   50.9306 H   0  0  0  0  0  0
   17.7859   26.6090   54.8972 H   0  0  0  0  0  0
   20.8452   32.3024   55.8355 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 28  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 42  1  0  0  0
 28 43  1  0  0  0
M  END
> <r_exp_dg>
-6.17032

$$$$
CHEMBL3402755_4200
                    3D
 Schrodinger Suite 2022-3.
 45 48  0  0  1  0            999 V2000
   24.1960   34.1736   50.7011 C   0  0  0  0  0  0
   23.7271   33.8447   52.1050 C   0  0  0  0  0  0
   22.4916   33.2480   52.3504 C   0  0  0  0  0  0
   22.1666   32.9432   53.6708 C   0  0  0  0  0  0
   23.0882   33.2539   54.6823 C   0  0  0  0  0  0
   24.2587   33.8866   54.3741 N   0  0  0  0  0  0
   24.5853   34.1692   53.1043 N   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0644   31.4998   58.2351 C   0  0  0  0  0  0
   19.8087   30.0920   57.8826 N   0  0  0  0  0  0
   19.3229   29.8620   56.5936 N   0  0  0  0  0  0
   19.0728   28.6701   56.1494 C   0  0  0  0  0  0
   19.3424   27.5707   57.0615 C   0  0  0  0  0  0
   19.8363   27.7852   58.3013 C   0  0  0  0  0  0
   20.1284   29.1150   58.8058 C   0  0  0  0  0  0
   20.6009   29.2961   59.9301 O   0  0  0  0  0  0
   18.5481   28.4131   54.7878 C   0  0  0  0  0  0
   17.8528   27.2332   54.4705 C   0  0  0  0  0  0
   17.3688   27.0094   53.1813 C   0  0  0  0  0  0
   16.6966   25.8726   52.9016 F   0  0  0  0  0  0
   17.5837   27.9572   52.1838 C   0  0  0  0  0  0
   18.2704   29.1326   52.4763 C   0  0  0  0  0  0
   18.4724   30.0563   51.5111 F   0  0  0  0  0  0
   18.7498   29.3596   53.7669 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   24.2452   35.2556   50.5682 H   0  0  0  0  0  0
   23.5209   33.7654   49.9449 H   0  0  0  0  0  0
   25.1913   33.7588   50.5207 H   0  0  0  0  0  0
   21.8051   33.0164   51.5459 H   0  0  0  0  0  0
   21.2341   32.4415   53.8695 H   0  0  0  0  0  0
   24.9478   33.1636   56.6971 H   0  0  0  0  0  0
   24.5789   32.4646   59.0234 H   0  0  0  0  0  0
   22.3615   31.6883   59.7495 H   0  0  0  0  0  0
   19.9015   31.6785   59.3041 H   0  0  0  0  0  0
   19.3207   32.1335   57.7483 H   0  0  0  0  0  0
   19.1730   26.5443   56.7771 H   0  0  0  0  0  0
   20.0421   26.9477   58.9483 H   0  0  0  0  0  0
   17.6640   26.4706   55.2123 H   0  0  0  0  0  0
   17.2231   27.7757   51.1823 H   0  0  0  0  0  0
   19.2832   30.2776   53.9611 H   0  0  0  0  0  0
   20.8375   32.3271   55.8442 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 29  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 28  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 44  1  0  0  0
 29 45  1  0  0  0
M  END
> <r_exp_dg>
-7.33522

$$$$
CHEMBL3402749_500
                    3D
 Schrodinger Suite 2022-3.
 43 46  0  0  1  0            999 V2000
   22.0218   33.0126   51.3161 C   0  0  0  0  0  0
   22.7650   33.3148   52.5904 C   0  0  0  0  0  0
   22.2319   32.8666   53.7528 O   0  0  0  0  0  0
   23.1234   33.2661   54.6980 C   0  0  0  0  0  0
   24.1559   33.9280   54.2145 N   0  0  0  0  0  0
   23.9395   33.9714   52.9144 C   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0644   31.4998   58.2351 C   0  0  0  0  0  0
   19.7922   30.0916   57.8977 N   0  0  0  0  0  0
   19.2152   29.8610   56.6461 N   0  0  0  0  0  0
   18.9342   28.6701   56.2227 C   0  0  0  0  0  0
   19.2706   27.5720   57.1126 C   0  0  0  0  0  0
   19.8550   27.7857   58.3123 C   0  0  0  0  0  0
   20.1672   29.1157   58.8026 C   0  0  0  0  0  0
   20.6892   29.2962   59.9059 O   0  0  0  0  0  0
   18.3156   28.4057   54.9050 C   0  0  0  0  0  0
   17.5275   27.2658   54.6777 C   0  0  0  0  0  0
   16.9723   27.0190   53.4247 C   0  0  0  0  0  0
   16.2146   25.9176   53.2279 F   0  0  0  0  0  0
   17.1921   27.9109   52.3775 C   0  0  0  0  0  0
   17.9676   29.0485   52.5837 C   0  0  0  0  0  0
   18.1809   29.9144   51.5670 F   0  0  0  0  0  0
   18.5276   29.2955   53.8375 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   21.8495   31.9411   51.1937 H   0  0  0  0  0  0
   22.5668   33.3564   50.4363 H   0  0  0  0  0  0
   21.0481   33.5003   51.2993 H   0  0  0  0  0  0
   24.6213   34.4485   52.2248 H   0  0  0  0  0  0
   24.9421   33.1732   56.6866 H   0  0  0  0  0  0
   24.5757   32.4745   59.0247 H   0  0  0  0  0  0
   22.3694   31.6855   59.7499 H   0  0  0  0  0  0
   19.8962   31.6914   59.2970 H   0  0  0  0  0  0
   19.3257   32.1318   57.7378 H   0  0  0  0  0  0
   19.0913   26.5455   56.8239 H   0  0  0  0  0  0
   20.1122   26.9437   58.9373 H   0  0  0  0  0  0
   17.3308   26.5583   55.4693 H   0  0  0  0  0  0
   16.7662   27.7142   51.4054 H   0  0  0  0  0  0
   19.1345   30.1795   53.9674 H   0  0  0  0  0  0
   20.8433   32.3359   55.8343 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 28  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 42  1  0  0  0
 28 43  1  0  0  0
M  END
> <r_exp_dg>
-8.59616

$$$$
CHEMBL3402765_11-charged-pKa-8.1
                    3D
 Schrodinger Suite 2022-3.
 62 65  0  0  1  0            999 V2000
   17.7092   30.8188   51.7537 F   0  0  0  0  0  0
   17.9319   29.6954   52.4733 C   0  0  0  0  0  0
   17.6640   28.4469   51.9218 C   0  0  0  0  0  0
   17.8828   27.2949   52.6747 C   0  0  0  0  0  0
   17.6026   26.0840   52.1433 F   0  0  0  0  0  0
   18.3725   27.3898   53.9777 C   0  0  0  0  0  0
   18.6343   28.6431   54.5608 C   0  0  0  0  0  0
   18.4160   29.7922   53.7750 C   0  0  0  0  0  0
   19.0896   28.7993   55.9686 C   0  0  0  0  0  0
   19.3738   29.9553   56.4827 N   0  0  0  0  0  0
   19.7651   30.1164   57.8152 N   0  0  0  0  0  0
   20.0644   31.4998   58.2351 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   22.9742   33.2091   54.7468 N   0  0  0  0  0  0
   24.0717   33.6620   54.0455 C   0  0  0  0  0  0
   25.1417   33.8384   54.5675 O   0  0  0  0  0  0
   23.9078   33.9027   52.7144 O   0  0  0  0  0  0
   25.0532   34.0430   51.8761 C   0  0  0  0  0  0
   25.0098   33.1293   50.6528 C   0  0  0  0  0  0
   23.8634   33.5438   49.7280 C   0  0  0  0  0  0
   23.0717   32.2996   49.2597 N   0  3  0  0  0  0
   23.8451   31.4886   48.1923 C   0  0  0  0  0  0
   22.9823   30.2883   47.7621 C   0  0  0  0  0  0
   21.7061   30.7185   47.2960 O   0  0  0  0  0  0
   20.9378   31.4368   48.2561 C   0  0  0  0  0  0
   21.6818   32.7062   48.7167 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   19.9036   29.0957   58.7321 C   0  0  0  0  0  0
   20.2067   29.2158   59.9221 O   0  0  0  0  0  0
   19.6210   27.7985   58.1421 C   0  0  0  0  0  0
   19.2326   27.6527   56.8540 C   0  0  0  0  0  0
   17.2765   28.3709   50.9184 H   0  0  0  0  0  0
   18.5200   26.4597   54.5076 H   0  0  0  0  0  0
   18.6029   30.7789   54.1694 H   0  0  0  0  0  0
   19.9257   31.6405   59.3103 H   0  0  0  0  0  0
   19.3266   32.1687   57.7869 H   0  0  0  0  0  0
   22.3737   31.6910   59.7523 H   0  0  0  0  0  0
   24.5815   32.4750   59.0225 H   0  0  0  0  0  0
   24.9561   33.1676   56.7343 H   0  0  0  0  0  0
   22.1279   33.0786   54.2140 H   0  0  0  0  0  0
   25.9787   33.8558   52.4231 H   0  0  0  0  0  0
   25.1119   35.0765   51.5358 H   0  0  0  0  0  0
   24.8934   32.0987   50.9803 H   0  0  0  0  0  0
   25.9808   33.1868   50.1641 H   0  0  0  0  0  0
   24.1961   34.0726   48.8333 H   0  0  0  0  0  0
   23.1551   34.1714   50.2707 H   0  0  0  0  0  0
   24.7893   31.1632   48.6228 H   0  0  0  0  0  0
   24.0388   32.1609   47.3550 H   0  0  0  0  0  0
   22.8609   29.5930   48.5932 H   0  0  0  0  0  0
   23.4757   29.7336   46.9639 H   0  0  0  0  0  0
   20.7083   30.7859   49.1029 H   0  0  0  0  0  0
   19.9809   31.7058   47.8068 H   0  0  0  0  0  0
   21.1504   33.2292   49.5101 H   0  0  0  0  0  0
   21.8574   33.3906   47.8843 H   0  0  0  0  0  0
   20.8439   32.3370   55.8325 H   0  0  0  0  0  0
   19.7185   26.9283   58.7731 H   0  0  0  0  0  0
   19.0374   26.6440   56.5211 H   0  0  0  0  0  0
   22.9294   31.7019   50.0614 H   0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 31  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 34 35  2  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
M  CHG  1  25   1
M  END
> <r_exp_dg>
-10.8575

$$$$
CHEMBL3402742_23
                    3D
 Schrodinger Suite 2022-3.
 57 59  0  0  1  0            999 V2000
   21.7989   32.7104   48.7372 C   0  0  0  0  0  0
   23.1639   32.3445   49.2011 N   0  3  0  0  0  0
   23.9508   31.6400   48.1573 C   0  0  0  0  0  0
   23.8634   33.5438   49.7280 C   0  0  0  0  0  0
   25.0098   33.1293   50.6528 C   0  0  0  0  0  0
   25.0532   34.0430   51.8761 C   0  0  0  0  0  0
   23.9078   33.9027   52.7144 O   0  0  0  0  0  0
   24.0717   33.6620   54.0455 C   0  0  0  0  0  0
   25.1417   33.8384   54.5675 O   0  0  0  0  0  0
   22.9742   33.2091   54.7468 N   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0644   31.4998   58.2351 C   0  0  0  0  0  0
   19.7417   30.0576   57.9860 N   0  0  0  0  0  0
   19.4691   29.8461   56.6106 N   0  0  0  0  0  0
   19.0978   28.7094   56.0822 C   0  0  0  0  0  0
   18.8435   27.4950   56.9664 C   0  0  0  0  0  0
   20.1205   27.3726   58.2268 S   0  0  0  0  0  0
   20.1650   29.0227   58.7974 C   0  0  0  0  0  0
   20.6097   29.2919   59.8918 O   0  0  0  0  0  0
   18.9052   28.6364   54.6133 C   0  0  0  0  0  0
   19.5940   29.4857   53.7485 C   0  0  0  0  0  0
   19.3779   29.4070   52.3689 C   0  0  0  0  0  0
   20.0614   30.2345   51.5375 F   0  0  0  0  0  0
   18.4789   28.4836   51.8399 C   0  0  0  0  0  0
   17.8008   27.6294   52.6997 C   0  0  0  0  0  0
   16.9283   26.7221   52.2056 F   0  0  0  0  0  0
   18.0095   27.7228   54.0744 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   21.2051   33.1392   49.5465 H   0  0  0  0  0  0
   21.2630   31.8291   48.3806 H   0  0  0  0  0  0
   21.8350   33.4342   47.9206 H   0  0  0  0  0  0
   23.4281   30.7445   47.8168 H   0  0  0  0  0  0
   24.9233   31.3219   48.5358 H   0  0  0  0  0  0
   24.1206   32.2785   47.2884 H   0  0  0  0  0  0
   24.2238   34.1833   48.9193 H   0  0  0  0  0  0
   23.1444   34.1492   50.2843 H   0  0  0  0  0  0
   24.9060   32.1020   51.0056 H   0  0  0  0  0  0
   25.9604   33.1783   50.1190 H   0  0  0  0  0  0
   25.9814   33.8327   52.4097 H   0  0  0  0  0  0
   25.1234   35.0857   51.5644 H   0  0  0  0  0  0
   22.1268   33.1489   54.2102 H   0  0  0  0  0  0
   24.9575   33.1811   56.7571 H   0  0  0  0  0  0
   24.5783   32.4668   59.0247 H   0  0  0  0  0  0
   22.3686   31.6783   59.7483 H   0  0  0  0  0  0
   19.9234   31.7076   59.2973 H   0  0  0  0  0  0
   19.3209   32.1217   57.7349 H   0  0  0  0  0  0
   18.9088   26.5708   56.3935 H   0  0  0  0  0  0
   17.8506   27.5409   57.4143 H   0  0  0  0  0  0
   20.3001   30.2068   54.1350 H   0  0  0  0  0  0
   18.3137   28.4215   50.7747 H   0  0  0  0  0  0
   17.4402   27.0592   54.7091 H   0  0  0  0  0  0
   20.8313   32.3604   55.8471 H   0  0  0  0  0  0
   23.0352   31.7034   49.9743 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 57  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 32  2  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 31  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  CHG  1   2   1
M  END
> <r_exp_dg>
-10.4205

$$$$
CHEMBL3402754_40
                    3D
 Schrodinger Suite 2022-3.
 45 48  0  0  1  0            999 V2000
   23.7606   34.1477   50.5831 C   0  0  0  0  0  0
   23.5170   33.8322   52.0459 C   0  0  0  0  0  0
   24.4921   34.0687   53.0132 C   0  0  0  0  0  0
   24.2977   33.7903   54.3271 N   0  0  0  0  0  0
   23.0892   33.2614   54.6796 C   0  0  0  0  0  0
   22.0765   33.0092   53.8033 N   0  0  0  0  0  0
   22.3085   33.2978   52.4944 C   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0644   31.4998   58.2351 C   0  0  0  0  0  0
   19.7925   30.0933   57.8807 N   0  0  0  0  0  0
   19.2626   29.8751   56.6068 N   0  0  0  0  0  0
   18.9792   28.6933   56.1545 C   0  0  0  0  0  0
   19.2826   27.5808   57.0453 C   0  0  0  0  0  0
   19.8019   27.7818   58.2797 C   0  0  0  0  0  0
   20.0934   29.1054   58.7997 C   0  0  0  0  0  0
   20.5425   29.2757   59.9371 O   0  0  0  0  0  0
   18.3890   28.4744   54.8071 C   0  0  0  0  0  0
   17.9983   27.2065   54.3449 C   0  0  0  0  0  0
   17.4145   27.0465   53.0889 C   0  0  0  0  0  0
   17.0306   25.8210   52.6733 F   0  0  0  0  0  0
   17.2173   28.1519   52.2641 C   0  0  0  0  0  0
   17.6047   29.4157   52.6976 C   0  0  0  0  0  0
   17.4079   30.4968   51.9045 F   0  0  0  0  0  0
   18.1864   29.5747   53.9538 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   23.1972   33.4742   49.9357 H   0  0  0  0  0  0
   24.8169   34.0437   50.3334 H   0  0  0  0  0  0
   23.4580   35.1711   50.3612 H   0  0  0  0  0  0
   25.4533   34.4811   52.7398 H   0  0  0  0  0  0
   21.4983   33.0955   51.8056 H   0  0  0  0  0  0
   24.9477   33.1572   56.6820 H   0  0  0  0  0  0
   24.5806   32.4690   59.0226 H   0  0  0  0  0  0
   22.3637   31.6886   59.7508 H   0  0  0  0  0  0
   19.8975   31.6817   59.2987 H   0  0  0  0  0  0
   19.3247   32.1368   57.7426 H   0  0  0  0  0  0
   19.1119   26.5536   56.7594 H   0  0  0  0  0  0
   20.0254   26.9341   58.9086 H   0  0  0  0  0  0
   18.1196   26.3173   54.9395 H   0  0  0  0  0  0
   16.7640   28.0267   51.2915 H   0  0  0  0  0  0
   18.4725   30.5746   54.2520 H   0  0  0  0  0  0
   20.8448   32.3332   55.8311 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 29  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 28  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 44  1  0  0  0
 29 45  1  0  0  0
M  END
> <r_exp_dg>
-10.0926

$$$$
CHEMBL3402748_5300
                    3D
 Schrodinger Suite 2022-3.
 44 47  0  0  1  0            999 V2000
   24.0368   33.8444   52.8882 C   0  0  0  0  0  0
   22.6963   33.6907   52.5799 C   0  0  0  0  0  0
   22.1032   33.3229   53.7513 N   0  0  0  0  0  0
   23.0992   33.2602   54.6928 C   0  0  0  0  0  0
   24.2650   33.5661   54.1633 N   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0644   31.4998   58.2351 C   0  0  0  0  0  0
   19.7875   30.1205   57.8035 N   0  0  0  0  0  0
   19.3303   29.9744   56.4926 N   0  0  0  0  0  0
   19.0769   28.8184   55.9647 C   0  0  0  0  0  0
   19.3509   27.6600   56.8025 C   0  0  0  0  0  0
   19.8243   27.7934   58.0634 C   0  0  0  0  0  0
   20.0869   29.0869   58.6674 C   0  0  0  0  0  0
   20.5203   29.2030   59.8173 O   0  0  0  0  0  0
   18.5104   28.6740   54.5993 C   0  0  0  0  0  0
   18.3862   27.4275   53.9604 C   0  0  0  0  0  0
   17.7648   27.3210   52.7163 C   0  0  0  0  0  0
   17.6213   26.1093   52.1355 F   0  0  0  0  0  0
   17.2741   28.4564   52.0769 C   0  0  0  0  0  0
   17.4037   29.7018   52.6823 C   0  0  0  0  0  0
   16.9202   30.8093   52.0762 F   0  0  0  0  0  0
   18.0161   29.8083   53.9295 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   21.8842   33.8920   51.2871 C   0  0  0  0  0  0
   21.1236   33.1315   53.8943 H   0  0  0  0  0  0
   24.9469   33.1639   56.6901 H   0  0  0  0  0  0
   24.5809   32.4592   59.0227 H   0  0  0  0  0  0
   22.3698   31.6916   59.7505 H   0  0  0  0  0  0
   19.9204   31.6243   59.3113 H   0  0  0  0  0  0
   19.3251   32.1695   57.7928 H   0  0  0  0  0  0
   19.1839   26.6514   56.4539 H   0  0  0  0  0  0
   20.0179   26.9124   58.6570 H   0  0  0  0  0  0
   18.7487   26.5147   54.4062 H   0  0  0  0  0  0
   16.7867   28.3671   51.1174 H   0  0  0  0  0  0
   18.0758   30.7879   54.3800 H   0  0  0  0  0  0
   20.8394   32.3226   55.8410 H   0  0  0  0  0  0
   24.7345   34.1543   52.1242 H   0  0  0  0  0  0
   20.8364   33.6578   51.4753 H   0  0  0  0  0  0
   21.9713   34.9284   50.9604 H   0  0  0  0  0  0
   22.2693   33.2329   50.5092 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  5  1  0  0  0
  1 41  1  0  0  0
  2 28  1  0  0  0
  2  3  1  0  0  0
  3 29  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 27  2  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 26  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 39  1  0  0  0
 27 40  1  0  0  0
 28 42  1  0  0  0
 28 43  1  0  0  0
 28 44  1  0  0  0
M  END
> <r_exp_dg>
-7.19739

$$$$
CHEMBL3402741_400
                    3D
 Schrodinger Suite 2022-3.
 71 73  0  0  1  0            999 V2000
   21.7318   33.7838   47.6357 C   0  0  0  0  0  0
   21.7989   32.7104   48.7372 C   0  0  0  0  0  0
   23.1639   32.3445   49.2011 N   0  3  0  0  0  0
   23.9508   31.6400   48.1573 C   0  0  0  0  0  0
   23.5042   30.1812   47.9967 C   0  0  0  0  0  0
   23.8634   33.5438   49.7280 C   0  0  0  0  0  0
   25.0098   33.1293   50.6528 C   0  0  0  0  0  0
   25.0532   34.0430   51.8761 C   0  0  0  0  0  0
   23.9078   33.9027   52.7144 O   0  0  0  0  0  0
   24.0717   33.6620   54.0455 C   0  0  0  0  0  0
   25.1417   33.8384   54.5675 O   0  0  0  0  0  0
   22.9742   33.2091   54.7468 N   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0752   31.4986   58.2955 C   0  0  0  0  0  0
   19.8193   30.0806   57.9769 N   0  0  0  0  0  0
   19.4948   29.8280   56.6752 N   0  0  0  0  0  0
   19.2407   28.6793   56.1673 C   0  0  0  0  0  0
   19.2138   27.3715   56.9815 C   0  0  0  0  0  0
   20.2032   27.3637   58.5206 S   0  0  0  0  0  0
   20.2313   29.1423   58.9414 C   0  0  0  0  0  0
   20.6895   29.4360   60.0508 O   0  0  0  0  0  0
   18.9425   28.5701   54.7214 C   0  0  0  0  0  0
   19.5244   29.4571   53.8070 C   0  0  0  0  0  0
   19.2641   29.3521   52.4439 C   0  0  0  0  0  0
   18.4099   28.3510   51.9537 C   0  0  0  0  0  0
   18.1122   28.1989   50.6095 O   0  0  0  0  0  0
   18.9227   28.8482   49.6384 C   0  0  0  0  0  0
   17.8140   27.4562   52.8544 C   0  0  0  0  0  0
   16.9786   26.4899   52.3241 O   0  0  0  0  0  0
   16.5095   25.4342   53.1567 C   0  0  0  0  0  0
   18.0898   27.5732   54.2297 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   20.6905   33.9723   47.3744 H   0  0  0  0  0  0
   22.2696   33.4346   46.7542 H   0  0  0  0  0  0
   22.1877   34.7054   47.9974 H   0  0  0  0  0  0
   21.2914   33.0829   49.6302 H   0  0  0  0  0  0
   21.3367   31.7553   48.4666 H   0  0  0  0  0  0
   23.7713   32.1898   47.2327 H   0  0  0  0  0  0
   25.0024   31.7356   48.4376 H   0  0  0  0  0  0
   24.1038   29.7001   47.2239 H   0  0  0  0  0  0
   22.4527   30.1519   47.7110 H   0  0  0  0  0  0
   23.6384   29.6535   48.9410 H   0  0  0  0  0  0
   24.2565   34.0543   48.8470 H   0  0  0  0  0  0
   23.1067   34.1705   50.2073 H   0  0  0  0  0  0
   24.8713   32.0970   50.9768 H   0  0  0  0  0  0
   25.9643   33.1835   50.1268 H   0  0  0  0  0  0
   25.9678   33.8417   52.4378 H   0  0  0  0  0  0
   25.0887   35.0875   51.5675 H   0  0  0  0  0  0
   22.1344   33.1111   54.1979 H   0  0  0  0  0  0
   24.9524   33.1635   56.7152 H   0  0  0  0  0  0
   24.5748   32.4895   59.0263 H   0  0  0  0  0  0
   22.3703   31.6819   59.7456 H   0  0  0  0  0  0
   19.9316   31.7172   59.3580 H   0  0  0  0  0  0
   19.3117   32.1073   57.8084 H   0  0  0  0  0  0
   19.6154   26.5540   56.3812 H   0  0  0  0  0  0
   18.1855   27.1206   57.2474 H   0  0  0  0  0  0
   20.1890   30.2370   54.1472 H   0  0  0  0  0  0
   19.7309   30.0627   51.7800 H   0  0  0  0  0  0
   18.6192   28.5225   48.6443 H   0  0  0  0  0  0
   19.9776   28.5937   49.7610 H   0  0  0  0  0  0
   18.8031   29.9325   49.6778 H   0  0  0  0  0  0
   15.8507   25.8072   53.9405 H   0  0  0  0  0  0
   17.3436   24.8940   53.6074 H   0  0  0  0  0  0
   15.9378   24.7271   52.5555 H   0  0  0  0  0  0
   17.6305   26.8811   54.9184 H   0  0  0  0  0  0
   20.8351   32.3533   55.8422 H   0  0  0  0  0  0
   23.0289   31.6591   49.9433 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 71  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 15 16  2  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 36  2  0  0  0
 18 19  1  0  0  0
 18 57  1  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 35  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 32 35  2  0  0  0
 33 34  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 35 69  1  0  0  0
 36 70  1  0  0  0
M  CHG  1   3   1
M  END
> <r_exp_dg>
-8.72837

$$$$
CHEMBL3402763_90
                    3D
 Schrodinger Suite 2022-3.
 63 65  0  0  1  0            999 V2000
   21.7318   33.7838   47.6357 C   0  0  0  0  0  0
   21.7989   32.7104   48.7372 C   0  0  0  0  0  0
   23.1639   32.3445   49.2011 N   0  3  0  0  0  0
   23.9508   31.6400   48.1573 C   0  0  0  0  0  0
   23.5042   30.1812   47.9967 C   0  0  0  0  0  0
   23.8634   33.5438   49.7280 C   0  0  0  0  0  0
   25.0098   33.1293   50.6528 C   0  0  0  0  0  0
   25.0532   34.0430   51.8761 C   0  0  0  0  0  0
   23.9078   33.9027   52.7144 O   0  0  0  0  0  0
   24.0717   33.6620   54.0455 C   0  0  0  0  0  0
   25.1417   33.8384   54.5675 O   0  0  0  0  0  0
   22.9742   33.2091   54.7468 N   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.1082   31.4915   58.2834 C   0  0  0  0  0  0
   20.0139   30.0499   58.0728 N   0  0  0  0  0  0
   19.5325   29.6641   56.8531 N   0  0  0  0  0  0
   19.3969   28.4362   56.5327 C   0  0  0  0  0  0
   19.7057   27.1804   57.3465 C   0  0  0  0  0  0
   20.3747   27.4518   59.0470 S   0  0  0  0  0  0
   20.4318   29.2868   59.1545 C   0  0  0  0  0  0
   20.8441   29.7995   60.1956 O   0  0  0  0  0  0
   18.8549   28.1926   55.1554 C   0  0  0  0  0  0
   18.6676   26.8878   54.7048 C   0  0  0  0  0  0
   18.1653   26.6501   53.4285 C   0  0  0  0  0  0
   17.8519   27.7274   52.6067 C   0  0  0  0  0  0
   17.2284   27.4469   51.0222 Cl  0  0  0  0  0  0
   18.0394   29.0310   53.0578 C   0  0  0  0  0  0
   18.5416   29.2711   54.3337 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   20.6905   33.9723   47.3744 H   0  0  0  0  0  0
   22.2696   33.4346   46.7542 H   0  0  0  0  0  0
   22.1877   34.7054   47.9974 H   0  0  0  0  0  0
   21.2244   33.0593   49.5976 H   0  0  0  0  0  0
   21.2719   31.8179   48.3984 H   0  0  0  0  0  0
   23.9233   32.1607   47.2002 H   0  0  0  0  0  0
   25.0036   31.6194   48.4429 H   0  0  0  0  0  0
   23.6384   29.6535   48.9410 H   0  0  0  0  0  0
   24.1038   29.7001   47.2239 H   0  0  0  0  0  0
   22.4527   30.1519   47.7110 H   0  0  0  0  0  0
   24.2377   34.1770   48.9211 H   0  0  0  0  0  0
   23.1462   34.1545   50.2808 H   0  0  0  0  0  0
   24.9072   32.1013   51.0044 H   0  0  0  0  0  0
   25.9614   33.1811   50.1210 H   0  0  0  0  0  0
   25.9814   33.8327   52.4097 H   0  0  0  0  0  0
   25.1237   35.0858   51.5646 H   0  0  0  0  0  0
   22.1260   33.1470   54.2113 H   0  0  0  0  0  0
   24.9568   33.1832   56.7570 H   0  0  0  0  0  0
   24.5782   32.4723   59.0246 H   0  0  0  0  0  0
   22.3648   31.6905   59.7506 H   0  0  0  0  0  0
   19.9731   31.7137   59.3419 H   0  0  0  0  0  0
   19.3335   31.9947   57.7048 H   0  0  0  0  0  0
   18.7990   26.5823   57.4351 H   0  0  0  0  0  0
   20.4226   26.5691   56.7986 H   0  0  0  0  0  0
   18.9134   26.0544   55.3489 H   0  0  0  0  0  0
   18.0195   25.6384   53.0776 H   0  0  0  0  0  0
   17.7927   29.8612   52.4115 H   0  0  0  0  0  0
   18.6861   30.2851   54.6814 H   0  0  0  0  0  0
   20.8261   32.3618   55.8535 H   0  0  0  0  0  0
   23.0480   31.7074   49.9786 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 63  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 16  2  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 33  2  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
M  CHG  1   3   1
M  END
> <r_exp_dg>
-9.61215

$$$$
CHEMBL3402764_90
                    3D
 Schrodinger Suite 2022-3.
 57 59  0  0  1  0            999 V2000
   21.7989   32.7104   48.7372 C   0  0  0  0  0  0
   23.1639   32.3445   49.2011 N   0  3  0  0  0  0
   23.9508   31.6400   48.1573 C   0  0  0  0  0  0
   23.8634   33.5438   49.7280 C   0  0  0  0  0  0
   25.0098   33.1293   50.6528 C   0  0  0  0  0  0
   25.0532   34.0430   51.8761 C   0  0  0  0  0  0
   23.9078   33.9027   52.7144 O   0  0  0  0  0  0
   24.0717   33.6620   54.0455 C   0  0  0  0  0  0
   25.1417   33.8384   54.5675 O   0  0  0  0  0  0
   22.9742   33.2091   54.7468 N   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0763   31.5115   58.3049 C   0  0  0  0  0  0
   19.7733   30.1028   57.9817 N   0  0  0  0  0  0
   19.2588   29.8661   56.7022 N   0  0  0  0  0  0
   18.9833   28.6763   56.2737 C   0  0  0  0  0  0
   19.2370   27.5816   57.1975 C   0  0  0  0  0  0
   19.7357   27.8003   58.4344 C   0  0  0  0  0  0
   20.0516   29.1316   58.9268 C   0  0  0  0  0  0
   20.5015   29.3134   60.0593 O   0  0  0  0  0  0
   18.4374   28.4157   54.9178 C   0  0  0  0  0  0
   17.7478   27.2300   54.6173 C   0  0  0  0  0  0
   17.2417   27.0062   53.3384 C   0  0  0  0  0  0
   17.4267   27.9626   52.3448 C   0  0  0  0  0  0
   16.9349   27.7458   51.1034 F   0  0  0  0  0  0
   18.1132   29.1412   52.6219 C   0  0  0  0  0  0
   18.6172   29.3664   53.9005 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   21.2351   33.0706   49.5984 H   0  0  0  0  0  0
   21.3370   31.8086   48.3286 H   0  0  0  0  0  0
   21.9050   33.4829   47.9741 H   0  0  0  0  0  0
   24.9088   31.3534   48.5956 H   0  0  0  0  0  0
   24.0863   32.3242   47.3176 H   0  0  0  0  0  0
   23.3856   30.7547   47.8625 H   0  0  0  0  0  0
   24.2391   34.0600   48.8432 H   0  0  0  0  0  0
   23.1099   34.1611   50.2199 H   0  0  0  0  0  0
   24.8717   32.0961   50.9778 H   0  0  0  0  0  0
   25.9653   33.1730   50.1248 H   0  0  0  0  0  0
   25.9613   33.8414   52.4484 H   0  0  0  0  0  0
   25.0909   35.0879   51.5683 H   0  0  0  0  0  0
   22.1415   33.0724   54.1916 H   0  0  0  0  0  0
   24.9530   33.1619   56.7162 H   0  0  0  0  0  0
   24.5841   32.4642   59.0184 H   0  0  0  0  0  0
   22.3660   31.6891   59.7502 H   0  0  0  0  0  0
   19.9637   31.7113   59.3728 H   0  0  0  0  0  0
   19.3198   32.1468   57.8382 H   0  0  0  0  0  0
   19.0562   26.5560   56.9164 H   0  0  0  0  0  0
   19.9272   26.9632   59.0875 H   0  0  0  0  0  0
   17.5824   26.4599   55.3577 H   0  0  0  0  0  0
   16.7130   26.0909   53.1142 H   0  0  0  0  0  0
   18.2552   29.8745   51.8414 H   0  0  0  0  0  0
   19.1520   30.2856   54.0890 H   0  0  0  0  0  0
   20.8412   32.3313   55.8352 H   0  0  0  0  0  0
   23.0625   31.6831   49.9686 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 57  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 31  2  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
M  CHG  1   2   1
M  END
> <r_exp_dg>
-9.61215

$$$$
CHEMBL3402751_2100
                    3D
 Schrodinger Suite 2022-3.
 43 46  0  0  1  0            999 V2000
   25.3633   34.4950   52.2266 C   0  0  0  0  0  0
   24.1502   33.8981   52.8810 C   0  0  0  0  0  0
   22.9548   33.5356   52.2768 C   0  0  0  0  0  0
   21.8549   32.9631   53.4829 S   0  0  0  0  0  0
   23.0921   33.2356   54.6793 C   0  0  0  0  0  0
   24.2107   33.7178   54.1890 N   0  0  0  0  0  0
   22.8943   32.8488   56.1157 C   0  0  0  0  0  0
   23.9614   32.8598   57.0129 C   0  0  0  0  0  0
   23.7575   32.4522   58.3219 C   0  0  0  0  0  0
   22.5121   32.0109   58.7287 C   0  0  0  0  0  0
   21.4571   31.9745   57.8393 C   0  0  0  0  0  0
   20.0644   31.4998   58.2351 C   0  0  0  0  0  0
   19.7453   30.1500   57.7345 N   0  0  0  0  0  0
   19.3119   30.0703   56.4106 N   0  0  0  0  0  0
   18.9859   28.9490   55.8462 C   0  0  0  0  0  0
   19.1545   27.7525   56.6570 C   0  0  0  0  0  0
   19.6040   27.8175   57.9300 C   0  0  0  0  0  0
   19.9343   29.0766   58.5735 C   0  0  0  0  0  0
   20.3111   29.1364   59.7429 O   0  0  0  0  0  0
   18.4578   28.8753   54.4595 C   0  0  0  0  0  0
   18.2476   27.6533   53.7962 C   0  0  0  0  0  0
   17.6791   27.6190   52.5225 C   0  0  0  0  0  0
   17.4611   26.4324   51.9142 F   0  0  0  0  0  0
   17.3257   28.8034   51.8811 C   0  0  0  0  0  0
   17.5339   30.0249   52.5146 C   0  0  0  0  0  0
   17.1841   31.1778   51.9010 F   0  0  0  0  0  0
   18.0982   30.0611   53.7895 C   0  0  0  0  0  0
   21.6621   32.3949   56.5362 C   0  0  0  0  0  0
   25.5089   35.5161   52.5755 H   0  0  0  0  0  0
   25.2655   34.5432   51.1439 H   0  0  0  0  0  0
   26.2682   33.9241   52.4349 H   0  0  0  0  0  0
   22.6697   33.6033   51.2378 H   0  0  0  0  0  0
   24.9542   33.1335   56.6836 H   0  0  0  0  0  0
   24.5858   32.4548   59.0185 H   0  0  0  0  0  0
   22.3677   31.6796   59.7458 H   0  0  0  0  0  0
   19.9390   31.5805   59.3185 H   0  0  0  0  0  0
   19.3332   32.2038   57.8344 H   0  0  0  0  0  0
   18.9253   26.7676   56.2765 H   0  0  0  0  0  0
   19.7272   26.9098   58.5021 H   0  0  0  0  0  0
   18.5052   26.7054   54.2408 H   0  0  0  0  0  0
   16.8851   28.7703   50.8966 H   0  0  0  0  0  0
   18.2293   31.0258   54.2551 H   0  0  0  0  0  0
   20.8439   32.3075   55.8377 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 28  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 42  1  0  0  0
 28 43  1  0  0  0
M  END
> <r_exp_dg>
-7.74589

$$$$
CHEMBL3402756_2.7 redocked
                    3D
 Schrodinger Suite 2022-3.
 61 64  0  0  1  0            999 V2000
   25.3379   29.9236   47.1200 C   0  0  0  0  0  0
   23.9179   30.5300   47.1327 N   0  3  0  0  0  0
   22.9147   29.6301   47.8865 C   0  0  0  0  0  0
   23.8647   32.0031   47.6139 C   0  0  0  0  0  0
   24.5951   32.2258   48.9563 C   0  0  0  0  0  0
   24.3598   33.6330   49.5268 C   0  0  0  0  0  0
   25.1980   33.8713   50.6511 O   0  0  0  0  0  0
   24.7489   33.5622   51.9177 C   0  0  0  0  0  0
   25.4123   34.1189   53.0067 C   0  0  0  0  0  0
   25.0135   33.9569   54.2915 N   0  0  0  0  0  0
   23.9458   33.1441   54.5018 C   0  0  0  0  0  0
   23.2730   32.4981   53.5125 N   0  0  0  0  0  0
   23.6683   32.7284   52.2322 C   0  0  0  0  0  0
   23.5269   32.8988   55.9215 C   0  0  0  0  0  0
   24.4722   32.9692   56.9562 C   0  0  0  0  0  0
   24.1266   32.6909   58.2757 C   0  0  0  0  0  0
   22.8221   32.3318   58.5902 C   0  0  0  0  0  0
   21.8528   32.2615   57.5925 C   0  0  0  0  0  0
   20.4196   31.8927   57.9679 C   0  0  0  0  0  0
   20.1157   30.4603   57.8131 N   0  0  0  0  0  0
   19.6721   30.0726   56.5505 N   0  0  0  0  0  0
   19.3295   28.8541   56.2722 C   0  0  0  0  0  0
   19.4532   27.8908   57.3492 C   0  0  0  0  0  0
   19.9540   28.2437   58.5580 C   0  0  0  0  0  0
   20.3403   29.6099   58.8789 C   0  0  0  0  0  0
   20.8013   29.9247   59.9786 O   0  0  0  0  0  0
   18.8756   28.4381   54.9264 C   0  0  0  0  0  0
   18.0478   27.3201   54.7231 C   0  0  0  0  0  0
   17.6426   26.9619   53.4381 C   0  0  0  0  0  0
   16.8260   25.8994   53.2577 F   0  0  0  0  0  0
   18.0715   27.6982   52.3375 C   0  0  0  0  0  0
   18.9178   28.7875   52.5165 C   0  0  0  0  0  0
   19.3587   29.4898   51.4483 F   0  0  0  0  0  0
   19.3150   29.1524   53.8002 C   0  0  0  0  0  0
   22.2040   32.5602   56.2669 C   0  0  0  0  0  0
   25.6727   29.8056   48.1496 H   0  0  0  0  0  0
   25.9882   30.6063   46.5699 H   0  0  0  0  0  0
   25.2825   28.9560   46.6175 H   0  0  0  0  0  0
   23.1379   29.6980   48.9496 H   0  0  0  0  0  0
   21.9125   30.0088   47.6787 H   0  0  0  0  0  0
   23.0254   28.6074   47.5190 H   0  0  0  0  0  0
   24.3159   32.5872   46.8087 H   0  0  0  0  0  0
   22.8046   32.2640   47.6631 H   0  0  0  0  0  0
   24.3148   31.4739   49.6915 H   0  0  0  0  0  0
   25.6668   32.1118   48.7977 H   0  0  0  0  0  0
   24.6307   34.3761   48.7767 H   0  0  0  0  0  0
   23.3069   33.8123   49.7527 H   0  0  0  0  0  0
   26.2607   34.7662   52.8487 H   0  0  0  0  0  0
   23.0950   32.2304   51.4688 H   0  0  0  0  0  0
   25.4977   33.2293   56.7376 H   0  0  0  0  0  0
   24.8769   32.7509   59.0497 H   0  0  0  0  0  0
   22.5671   32.0970   59.6141 H   0  0  0  0  0  0
   20.2077   32.2334   58.9853 H   0  0  0  0  0  0
   19.7411   32.4830   57.3519 H   0  0  0  0  0  0
   19.1963   26.8561   57.1904 H   0  0  0  0  0  0
   20.0725   27.5035   59.3374 H   0  0  0  0  0  0
   17.6737   26.7390   55.5523 H   0  0  0  0  0  0
   17.7689   27.4095   51.3437 H   0  0  0  0  0  0
   19.9706   30.0041   53.9107 H   0  0  0  0  0  0
   21.4489   32.5029   55.4953 H   0  0  0  0  0  0
   23.6124   30.5419   46.1686 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 61  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 35  2  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 34  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 59  1  0  0  0
 35 60  1  0  0  0
M  CHG  1   2   1
M  END
> <r_exp_dg>
-11.6897

$$$$
CHEMBL3402762_1 redocked
                    3D
 Schrodinger Suite 2022-3.
 66 70  0  0  1  0            999 V2000
   24.2487   30.2346   45.4163 C   0  0  0  0  0  0
   24.6103   31.5180   46.0111 N   0  3  2  0  0  0
   25.8586   31.3117   46.9074 C   0  0  0  0  0  0
   25.8752   32.3605   48.0343 C   0  0  0  0  0  0
   24.6202   32.2795   48.9350 C   0  0  1  0  0  0
   24.3598   33.6330   49.5268 C   0  0  0  0  0  0
   25.1980   33.8713   50.6511 O   0  0  0  0  0  0
   24.7489   33.5622   51.9177 C   0  0  0  0  0  0
   25.4123   34.1189   53.0067 C   0  0  0  0  0  0
   25.0135   33.9569   54.2915 N   0  0  0  0  0  0
   23.9458   33.1441   54.5018 C   0  0  0  0  0  0
   23.2730   32.4981   53.5125 N   0  0  0  0  0  0
   23.6683   32.7284   52.2322 C   0  0  0  0  0  0
   23.5269   32.8988   55.9215 C   0  0  0  0  0  0
   24.4722   32.9692   56.9562 C   0  0  0  0  0  0
   24.1266   32.6909   58.2757 C   0  0  0  0  0  0
   22.8221   32.3318   58.5902 C   0  0  0  0  0  0
   21.8528   32.2615   57.5925 C   0  0  0  0  0  0
   20.4196   31.8927   57.9679 C   0  0  0  0  0  0
   20.1157   30.4603   57.8131 N   0  0  0  0  0  0
   19.6721   30.0726   56.5505 N   0  0  0  0  0  0
   19.3295   28.8541   56.2722 C   0  0  0  0  0  0
   19.4532   27.8908   57.3492 C   0  0  0  0  0  0
   19.9540   28.2437   58.5580 C   0  0  0  0  0  0
   20.3403   29.6099   58.8789 C   0  0  0  0  0  0
   20.8013   29.9247   59.9786 O   0  0  0  0  0  0
   18.8756   28.4381   54.9264 C   0  0  0  0  0  0
   19.3572   29.0390   53.7501 C   0  0  0  0  0  0
   18.9033   28.6172   52.5012 C   0  0  0  0  0  0
   17.9504   27.6070   52.4065 C   0  0  0  0  0  0
   17.4381   27.0239   53.5607 C   0  0  0  0  0  0
   17.8980   27.4372   54.8083 C   0  0  0  0  0  0
   16.3985   25.9470   53.4629 C   0  0  0  0  0  0
   15.5961   25.1146   53.4191 N   0  0  0  0  0  0
   22.2040   32.5602   56.2669 C   0  0  0  0  0  0
   23.3597   31.7716   48.1962 C   0  0  0  0  0  0
   23.3674   32.1374   46.7007 C   0  0  0  0  0  0
   23.9636   29.5368   46.2036 H   0  0  0  0  0  0
   23.4107   30.3740   44.7333 H   0  0  0  0  0  0
   25.1018   29.8350   44.8680 H   0  0  0  0  0  0
   25.7901   30.2970   47.3063 H   0  0  0  0  0  0
   26.7352   31.3661   46.2578 H   0  0  0  0  0  0
   25.9446   33.3539   47.5867 H   0  0  0  0  0  0
   26.7800   32.2539   48.6361 H   0  0  0  0  0  0
   24.8142   31.6289   49.7909 H   0  0  0  0  0  0
   23.3048   33.7072   49.7946 H   0  0  0  0  0  0
   24.5619   34.3774   48.7564 H   0  0  0  0  0  0
   26.2618   34.7681   52.8531 H   0  0  0  0  0  0
   23.0968   32.2293   51.4641 H   0  0  0  0  0  0
   25.4946   33.2298   56.7231 H   0  0  0  0  0  0
   24.8748   32.7424   59.0535 H   0  0  0  0  0  0
   22.5632   32.1012   59.6149 H   0  0  0  0  0  0
   19.7376   32.4725   57.3444 H   0  0  0  0  0  0
   20.2142   32.2224   58.9885 H   0  0  0  0  0  0
   19.1905   26.8595   57.1756 H   0  0  0  0  0  0
   20.0609   27.4947   59.3277 H   0  0  0  0  0  0
   20.1065   29.8153   53.7952 H   0  0  0  0  0  0
   19.2934   29.0749   51.6032 H   0  0  0  0  0  0
   17.5999   27.2838   51.4365 H   0  0  0  0  0  0
   17.4881   26.9718   55.6945 H   0  0  0  0  0  0
   21.4594   32.4955   55.4865 H   0  0  0  0  0  0
   23.2891   30.6860   48.2905 H   0  0  0  0  0  0
   22.4585   32.1596   48.6752 H   0  0  0  0  0  0
   22.4869   31.7744   46.1657 H   0  0  0  0  0  0
   23.4368   33.2176   46.5536 H   0  0  0  0  0  0
   24.8568   32.0926   45.2163 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 66  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 35  2  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 60  1  0  0  0
 33 34  3  0  0  0
 35 61  1  0  0  0
 36 37  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
 37 64  1  0  0  0
 37 65  1  0  0  0
M  CHG  1   2   1
M  END
> <r_exp_dg>
-12.2782

$$$$
CHEMBL3402760_1 redocked
                    3D
 Schrodinger Suite 2022-3.
 62 65  0  0  1  0            999 V2000
   25.3379   29.9236   47.1200 C   0  0  0  0  0  0
   23.9179   30.5300   47.1327 N   0  3  0  0  0  0
   22.9147   29.6301   47.8865 C   0  0  0  0  0  0
   23.8647   32.0031   47.6139 C   0  0  0  0  0  0
   24.5951   32.2258   48.9563 C   0  0  0  0  0  0
   24.3598   33.6330   49.5268 C   0  0  0  0  0  0
   25.1980   33.8713   50.6511 O   0  0  0  0  0  0
   24.7489   33.5622   51.9177 C   0  0  0  0  0  0
   25.4123   34.1189   53.0067 C   0  0  0  0  0  0
   25.0135   33.9569   54.2915 N   0  0  0  0  0  0
   23.9458   33.1441   54.5018 C   0  0  0  0  0  0
   23.2730   32.4981   53.5125 N   0  0  0  0  0  0
   23.6683   32.7284   52.2322 C   0  0  0  0  0  0
   23.5269   32.8988   55.9215 C   0  0  0  0  0  0
   24.4722   32.9692   56.9562 C   0  0  0  0  0  0
   24.1266   32.6909   58.2757 C   0  0  0  0  0  0
   22.8221   32.3318   58.5902 C   0  0  0  0  0  0
   21.8528   32.2615   57.5925 C   0  0  0  0  0  0
   20.4196   31.8927   57.9679 C   0  0  0  0  0  0
   20.1157   30.4603   57.8131 N   0  0  0  0  0  0
   19.6721   30.0726   56.5505 N   0  0  0  0  0  0
   19.3295   28.8541   56.2722 C   0  0  0  0  0  0
   19.4532   27.8908   57.3492 C   0  0  0  0  0  0
   19.9540   28.2437   58.5580 C   0  0  0  0  0  0
   20.3403   29.6099   58.8789 C   0  0  0  0  0  0
   20.8013   29.9247   59.9786 O   0  0  0  0  0  0
   18.8756   28.4381   54.9264 C   0  0  0  0  0  0
   19.3571   29.0390   53.7501 C   0  0  0  0  0  0
   18.9033   28.6172   52.5012 C   0  0  0  0  0  0
   17.9504   27.6070   52.4065 C   0  0  0  0  0  0
   17.4381   27.0239   53.5607 C   0  0  0  0  0  0
   17.8980   27.4372   54.8083 C   0  0  0  0  0  0
   16.4080   25.9379   53.4621 C   0  0  0  0  0  0
   15.6129   25.0986   53.4177 N   0  0  0  0  0  0
   22.2040   32.5602   56.2669 C   0  0  0  0  0  0
   25.2825   28.9560   46.6175 H   0  0  0  0  0  0
   25.9882   30.6063   46.5699 H   0  0  0  0  0  0
   25.6727   29.8056   48.1496 H   0  0  0  0  0  0
   23.1379   29.6980   48.9496 H   0  0  0  0  0  0
   21.9125   30.0088   47.6787 H   0  0  0  0  0  0
   23.0254   28.6074   47.5190 H   0  0  0  0  0  0
   22.8223   32.3180   47.6902 H   0  0  0  0  0  0
   24.3184   32.6386   46.8511 H   0  0  0  0  0  0
   25.6694   32.0938   48.8210 H   0  0  0  0  0  0
   24.2874   31.4834   49.6908 H   0  0  0  0  0  0
   23.3078   33.8091   49.7580 H   0  0  0  0  0  0
   24.6262   34.3754   48.7732 H   0  0  0  0  0  0
   26.2618   34.7682   52.8533 H   0  0  0  0  0  0
   23.0871   32.2310   51.4714 H   0  0  0  0  0  0
   25.4947   33.2318   56.7258 H   0  0  0  0  0  0
   24.8742   32.7434   59.0542 H   0  0  0  0  0  0
   22.5632   32.1015   59.6150 H   0  0  0  0  0  0
   19.7364   32.4734   57.3467 H   0  0  0  0  0  0
   20.2154   32.2216   58.9891 H   0  0  0  0  0  0
   19.1892   26.8596   57.1768 H   0  0  0  0  0  0
   20.0598   27.4950   59.3284 H   0  0  0  0  0  0
   20.1080   29.8142   53.7953 H   0  0  0  0  0  0
   19.2971   29.0738   51.6040 H   0  0  0  0  0  0
   17.6075   27.2821   51.4345 H   0  0  0  0  0  0
   17.4945   26.9702   55.6964 H   0  0  0  0  0  0
   21.4574   32.4969   55.4889 H   0  0  0  0  0  0
   23.6078   30.5431   46.1686 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 62  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 35  2  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 60  1  0  0  0
 33 34  3  0  0  0
 35 61  1  0  0  0
M  CHG  1   2   1
M  END
> <r_exp_dg>
-12.2782

$$$$
CHEMBL3402757_6.5 redocked
                    3D
 Schrodinger Suite 2022-3.
 61 64  0  0  1  0            999 V2000
   25.3379   29.9236   47.1200 C   0  0  0  0  0  0
   23.9179   30.5300   47.1327 N   0  3  0  0  0  0
   22.9147   29.6301   47.8865 C   0  0  0  0  0  0
   23.8647   32.0031   47.6139 C   0  0  0  0  0  0
   24.5951   32.2258   48.9563 C   0  0  0  0  0  0
   24.3598   33.6330   49.5268 C   0  0  0  0  0  0
   25.1980   33.8713   50.6511 O   0  0  0  0  0  0
   24.7489   33.5622   51.9177 C   0  0  0  0  0  0
   25.4123   34.1189   53.0067 C   0  0  0  0  0  0
   25.0135   33.9569   54.2915 N   0  0  0  0  0  0
   23.9458   33.1441   54.5018 C   0  0  0  0  0  0
   23.2730   32.4981   53.5125 N   0  0  0  0  0  0
   23.6683   32.7284   52.2322 C   0  0  0  0  0  0
   23.5269   32.8988   55.9215 C   0  0  0  0  0  0
   24.4722   32.9692   56.9562 C   0  0  0  0  0  0
   24.1266   32.6909   58.2757 C   0  0  0  0  0  0
   22.8221   32.3318   58.5902 C   0  0  0  0  0  0
   21.8528   32.2615   57.5925 C   0  0  0  0  0  0
   20.4196   31.8927   57.9679 C   0  0  0  0  0  0
   20.1157   30.4603   57.8131 N   0  0  0  0  0  0
   19.6721   30.0726   56.5505 N   0  0  0  0  0  0
   19.3295   28.8541   56.2722 C   0  0  0  0  0  0
   19.4532   27.8908   57.3492 C   0  0  0  0  0  0
   19.9540   28.2437   58.5580 C   0  0  0  0  0  0
   20.3403   29.6099   58.8789 C   0  0  0  0  0  0
   20.8013   29.9247   59.9786 O   0  0  0  0  0  0
   18.8756   28.4381   54.9264 C   0  0  0  0  0  0
   19.3754   29.0221   53.7492 C   0  0  0  0  0  0
   18.9208   28.6009   52.5003 C   0  0  0  0  0  0
   17.9494   27.6085   52.4064 C   0  0  0  0  0  0
   17.4194   27.0427   53.5612 C   0  0  0  0  0  0
   16.4564   26.0971   53.4760 F   0  0  0  0  0  0
   17.8798   27.4552   54.8089 C   0  0  0  0  0  0
   22.2040   32.5602   56.2669 C   0  0  0  0  0  0
   25.2825   28.9560   46.6175 H   0  0  0  0  0  0
   25.6727   29.8056   48.1496 H   0  0  0  0  0  0
   25.9882   30.6063   46.5699 H   0  0  0  0  0  0
   21.9125   30.0088   47.6787 H   0  0  0  0  0  0
   23.0254   28.6074   47.5190 H   0  0  0  0  0  0
   23.1379   29.6980   48.9496 H   0  0  0  0  0  0
   24.3175   32.6391   46.8510 H   0  0  0  0  0  0
   22.8221   32.3171   47.6910 H   0  0  0  0  0  0
   24.2866   31.4836   49.6907 H   0  0  0  0  0  0
   25.6694   32.0934   48.8214 H   0  0  0  0  0  0
   24.6259   34.3755   48.7731 H   0  0  0  0  0  0
   23.3077   33.8088   49.7581 H   0  0  0  0  0  0
   26.2616   34.7684   52.8533 H   0  0  0  0  0  0
   23.0870   32.2311   51.4714 H   0  0  0  0  0  0
   25.4947   33.2319   56.7256 H   0  0  0  0  0  0
   24.8742   32.7437   59.0542 H   0  0  0  0  0  0
   22.5633   32.1019   59.6151 H   0  0  0  0  0  0
   20.2155   32.2218   58.9891 H   0  0  0  0  0  0
   19.7366   32.4737   57.3467 H   0  0  0  0  0  0
   19.1893   26.8593   57.1781 H   0  0  0  0  0  0
   20.0599   27.4953   59.3287 H   0  0  0  0  0  0
   20.1408   29.7838   53.7941 H   0  0  0  0  0  0
   19.3270   29.0442   51.6019 H   0  0  0  0  0  0
   17.5991   27.2832   51.4378 H   0  0  0  0  0  0
   17.4565   27.0017   55.6940 H   0  0  0  0  0  0
   21.4577   32.4978   55.4884 H   0  0  0  0  0  0
   23.6064   30.5431   46.1691 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 61  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 34  2  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
M  CHG  1   2   1
M  END
> <r_exp_dg>
-11.1692

$$$$
CHEMBL3402761_1 redocked
                    3D
 Schrodinger Suite 2022-3.
 63 67  0  0  1  0            999 V2000
   20.8013   29.9247   59.9786 O   0  0  0  0  0  0
   20.3403   29.6099   58.8789 C   0  0  0  0  0  0
   19.9540   28.2437   58.5580 C   0  0  0  0  0  0
   19.4532   27.8908   57.3492 C   0  0  0  0  0  0
   19.3295   28.8541   56.2722 C   0  0  0  0  0  0
   19.6721   30.0726   56.5505 N   0  0  0  0  0  0
   20.1157   30.4603   57.8131 N   0  0  0  0  0  0
   20.4196   31.8927   57.9679 C   0  0  0  0  0  0
   21.8528   32.2615   57.5925 C   0  0  0  0  0  0
   22.8221   32.3318   58.5902 C   0  0  0  0  0  0
   24.1266   32.6909   58.2757 C   0  0  0  0  0  0
   24.4722   32.9692   56.9562 C   0  0  0  0  0  0
   23.5269   32.8988   55.9215 C   0  0  0  0  0  0
   22.2040   32.5602   56.2669 C   0  0  0  0  0  0
   23.9458   33.1441   54.5018 C   0  0  0  0  0  0
   23.2730   32.4981   53.5125 N   0  0  0  0  0  0
   23.6683   32.7284   52.2322 C   0  0  0  0  0  0
   24.7489   33.5622   51.9177 C   0  0  0  0  0  0
   25.1980   33.8713   50.6511 O   0  0  0  0  0  0
   24.3598   33.6330   49.5268 C   0  0  0  0  0  0
   24.5951   32.2258   48.9563 C   0  0  0  0  0  0
   23.7669   31.9981   47.7758 N   0  0  0  0  0  0
   24.5961   31.7107   46.6024 C   0  0  0  0  0  0
   23.7074   31.4953   45.3447 C   0  0  0  0  0  0
   22.4774   30.7892   45.5914 O   0  0  0  0  0  0
   22.4603   30.0344   46.8065 C   0  0  0  0  0  0
   22.7857   30.9301   48.0368 C   0  0  0  0  0  0
   25.4123   34.1189   53.0067 C   0  0  0  0  0  0
   25.0135   33.9569   54.2915 N   0  0  0  0  0  0
   18.8756   28.4381   54.9264 C   0  0  0  0  0  0
   19.3571   29.0390   53.7501 C   0  0  0  0  0  0
   18.9033   28.6172   52.5012 C   0  0  0  0  0  0
   17.9504   27.6070   52.4065 C   0  0  0  0  0  0
   17.4381   27.0239   53.5607 C   0  0  0  0  0  0
   17.8980   27.4372   54.8083 C   0  0  0  0  0  0
   16.3984   25.9471   53.4629 C   0  0  0  0  0  0
   15.5961   25.1146   53.4192 N   0  0  0  0  0  0
   20.0605   27.4947   59.3279 H   0  0  0  0  0  0
   19.1903   26.8596   57.1756 H   0  0  0  0  0  0
   19.7376   32.4726   57.3445 H   0  0  0  0  0  0
   20.2143   32.2226   58.9885 H   0  0  0  0  0  0
   22.5632   32.1010   59.6148 H   0  0  0  0  0  0
   24.8747   32.7425   59.0535 H   0  0  0  0  0  0
   25.4945   33.2300   56.7229 H   0  0  0  0  0  0
   21.4597   32.4951   55.4864 H   0  0  0  0  0  0
   23.0912   32.2281   51.4698 H   0  0  0  0  0  0
   23.3071   33.7982   49.7610 H   0  0  0  0  0  0
   24.6137   34.3708   48.7649 H   0  0  0  0  0  0
   25.6368   32.1014   48.6597 H   0  0  0  0  0  0
   24.3640   31.4473   49.6820 H   0  0  0  0  0  0
   25.3009   32.5257   46.4262 H   0  0  0  0  0  0
   25.2119   30.8267   46.7839 H   0  0  0  0  0  0
   24.2824   30.9727   44.5789 H   0  0  0  0  0  0
   23.4561   32.4624   44.9067 H   0  0  0  0  0  0
   23.1850   29.2205   46.7348 H   0  0  0  0  0  0
   21.4913   29.5509   46.9372 H   0  0  0  0  0  0
   23.1460   30.2917   48.8461 H   0  0  0  0  0  0
   21.8679   31.3831   48.4164 H   0  0  0  0  0  0
   26.2619   34.7679   52.8530 H   0  0  0  0  0  0
   20.1065   29.8152   53.7953 H   0  0  0  0  0  0
   19.2933   29.0749   51.6032 H   0  0  0  0  0  0
   17.6001   27.2837   51.4365 H   0  0  0  0  0  0
   17.4881   26.9720   55.6946 H   0  0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 28  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 35 63  1  0  0  0
 36 37  3  0  0  0
M  END
> <r_exp_dg>
-12.2782

$$$$
CHEMBL3402758_10 redocked
                    3D
 Schrodinger Suite 2022-3.
 60 63  0  0  1  0            999 V2000
   25.3379   29.9236   47.1200 C   0  0  0  0  0  0
   23.9179   30.5300   47.1327 N   0  3  0  0  0  0
   22.9147   29.6301   47.8865 C   0  0  0  0  0  0
   23.8647   32.0031   47.6139 C   0  0  0  0  0  0
   24.5951   32.2258   48.9563 C   0  0  0  0  0  0
   24.3598   33.6330   49.5268 C   0  0  0  0  0  0
   25.1980   33.8713   50.6511 O   0  0  0  0  0  0
   24.7489   33.5622   51.9177 C   0  0  0  0  0  0
   25.4123   34.1189   53.0067 C   0  0  0  0  0  0
   25.0135   33.9569   54.2915 N   0  0  0  0  0  0
   23.9458   33.1441   54.5018 C   0  0  0  0  0  0
   23.2730   32.4981   53.5125 N   0  0  0  0  0  0
   23.6683   32.7284   52.2322 C   0  0  0  0  0  0
   23.5269   32.8988   55.9215 C   0  0  0  0  0  0
   24.4722   32.9692   56.9562 C   0  0  0  0  0  0
   24.1266   32.6909   58.2757 C   0  0  0  0  0  0
   22.8221   32.3318   58.5902 C   0  0  0  0  0  0
   21.8528   32.2615   57.5925 C   0  0  0  0  0  0
   20.4196   31.8927   57.9679 C   0  0  0  0  0  0
   20.1157   30.4603   57.8131 N   0  0  0  0  0  0
   19.6721   30.0726   56.5505 N   0  0  0  0  0  0
   19.3295   28.8541   56.2722 C   0  0  0  0  0  0
   19.4532   27.8908   57.3492 C   0  0  0  0  0  0
   19.9540   28.2437   58.5580 C   0  0  0  0  0  0
   20.3403   29.6099   58.8789 C   0  0  0  0  0  0
   20.8013   29.9247   59.9786 O   0  0  0  0  0  0
   18.8763   28.4412   54.9333 C   0  0  0  0  0  0
   17.9807   27.3786   54.7439 C   0  0  0  0  0  0
   17.5609   27.0422   53.4569 C   0  0  0  0  0  0
   18.0662   27.7679   52.3794 C   0  0  0  0  0  0
   18.9601   28.7764   52.5257 N   0  0  0  0  0  0
   19.3488   29.0982   53.7853 C   0  0  0  0  0  0
   22.2040   32.5602   56.2669 C   0  0  0  0  0  0
   25.6727   29.8056   48.1496 H   0  0  0  0  0  0
   25.9882   30.6063   46.5699 H   0  0  0  0  0  0
   25.2825   28.9560   46.6175 H   0  0  0  0  0  0
   23.1379   29.6980   48.9496 H   0  0  0  0  0  0
   21.9125   30.0088   47.6787 H   0  0  0  0  0  0
   23.0254   28.6074   47.5190 H   0  0  0  0  0  0
   24.2957   32.5929   46.8023 H   0  0  0  0  0  0
   22.8055   32.2486   47.6832 H   0  0  0  0  0  0
   24.2665   31.4921   49.6918 H   0  0  0  0  0  0
   25.6704   32.0890   48.8356 H   0  0  0  0  0  0
   24.6408   34.3761   48.7791 H   0  0  0  0  0  0
   23.3065   33.8238   49.7368 H   0  0  0  0  0  0
   26.2987   34.7204   52.8893 H   0  0  0  0  0  0
   23.1252   32.2445   51.4423 H   0  0  0  0  0  0
   25.4987   33.2072   56.7284 H   0  0  0  0  0  0
   24.8771   32.7429   59.0516 H   0  0  0  0  0  0
   22.5622   32.0946   59.6075 H   0  0  0  0  0  0
   20.2024   32.2392   58.9813 H   0  0  0  0  0  0
   19.7369   32.4730   57.3446 H   0  0  0  0  0  0
   19.1856   26.8562   57.1919 H   0  0  0  0  0  0
   20.0723   27.4977   59.3321 H   0  0  0  0  0  0
   17.5775   26.8298   55.5826 H   0  0  0  0  0  0
   16.8612   26.2345   53.3005 H   0  0  0  0  0  0
   17.7770   27.5278   51.3672 H   0  0  0  0  0  0
   20.0488   29.9170   53.8614 H   0  0  0  0  0  0
   21.4502   32.4989   55.4949 H   0  0  0  0  0  0
   23.6079   30.5416   46.1701 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 60  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 33  2  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 32 58  1  0  0  0
 33 59  1  0  0  0
M  CHG  1   2   1
M  END
> <r_exp_dg>
-10.914

$$$$
CHEMBL3402759_5.7 redocked
                    3D
 Schrodinger Suite 2022-3.
 65 68  0  0  1  0            999 V2000
   16.4106   25.3905   52.0799 C   0  0  0  0  0  0
   16.8080   25.8671   53.3604 O   0  0  0  0  0  0
   17.6426   26.9619   53.4381 C   0  0  0  0  0  0
   18.0715   27.6982   52.3375 C   0  0  0  0  0  0
   18.9178   28.7875   52.5165 C   0  0  0  0  0  0
   19.3150   29.1524   53.8002 C   0  0  0  0  0  0
   18.8756   28.4381   54.9264 C   0  0  0  0  0  0
   18.0478   27.3201   54.7231 C   0  0  0  0  0  0
   19.3295   28.8541   56.2722 C   0  0  0  0  0  0
   19.6721   30.0726   56.5505 N   0  0  0  0  0  0
   20.1157   30.4603   57.8131 N   0  0  0  0  0  0
   20.4196   31.8927   57.9679 C   0  0  0  0  0  0
   21.8528   32.2615   57.5925 C   0  0  0  0  0  0
   22.8221   32.3318   58.5902 C   0  0  0  0  0  0
   24.1266   32.6909   58.2757 C   0  0  0  0  0  0
   24.4722   32.9692   56.9562 C   0  0  0  0  0  0
   23.5269   32.8988   55.9215 C   0  0  0  0  0  0
   22.2040   32.5602   56.2669 C   0  0  0  0  0  0
   23.9458   33.1441   54.5018 C   0  0  0  0  0  0
   23.2730   32.4981   53.5125 N   0  0  0  0  0  0
   23.6683   32.7284   52.2322 C   0  0  0  0  0  0
   24.7489   33.5622   51.9177 C   0  0  0  0  0  0
   25.1980   33.8713   50.6511 O   0  0  0  0  0  0
   24.3598   33.6330   49.5268 C   0  0  0  0  0  0
   24.5951   32.2258   48.9563 C   0  0  0  0  0  0
   23.8647   32.0031   47.6139 C   0  0  0  0  0  0
   23.9179   30.5300   47.1327 N   0  3  0  0  0  0
   25.3379   29.9236   47.1200 C   0  0  0  0  0  0
   22.9147   29.6301   47.8865 C   0  0  0  0  0  0
   25.4123   34.1189   53.0067 C   0  0  0  0  0  0
   25.0135   33.9569   54.2915 N   0  0  0  0  0  0
   20.3403   29.6099   58.8789 C   0  0  0  0  0  0
   20.8013   29.9247   59.9786 O   0  0  0  0  0  0
   19.9540   28.2437   58.5580 C   0  0  0  0  0  0
   19.4532   27.8908   57.3492 C   0  0  0  0  0  0
   15.8108   24.4934   52.2117 H   0  0  0  0  0  0
   15.8019   26.1220   51.5472 H   0  0  0  0  0  0
   17.2699   25.1208   51.4650 H   0  0  0  0  0  0
   17.7549   27.4483   51.3371 H   0  0  0  0  0  0
   19.2619   29.3527   51.6623 H   0  0  0  0  0  0
   19.9558   30.0155   53.9026 H   0  0  0  0  0  0
   17.6934   26.7358   55.5591 H   0  0  0  0  0  0
   20.2535   32.1561   59.0125 H   0  0  0  0  0  0
   19.7076   32.5089   57.4129 H   0  0  0  0  0  0
   22.5835   32.1125   59.6184 H   0  0  0  0  0  0
   24.8669   32.7657   59.0591 H   0  0  0  0  0  0
   25.4904   33.2528   56.7326 H   0  0  0  0  0  0
   21.4274   32.5895   55.5165 H   0  0  0  0  0  0
   23.0744   32.2346   51.4789 H   0  0  0  0  0  0
   24.5514   34.3465   48.7231 H   0  0  0  0  0  0
   23.3134   33.7376   49.8192 H   0  0  0  0  0  0
   24.2567   31.4898   49.6874 H   0  0  0  0  0  0
   25.6677   32.0768   48.8341 H   0  0  0  0  0  0
   24.2581   32.6159   46.8002 H   0  0  0  0  0  0
   22.7964   32.2011   47.7217 H   0  0  0  0  0  0
   25.6727   29.8056   48.1496 H   0  0  0  0  0  0
   25.9882   30.6063   46.5699 H   0  0  0  0  0  0
   25.2825   28.9560   46.6175 H   0  0  0  0  0  0
   23.1379   29.6980   48.9496 H   0  0  0  0  0  0
   21.9125   30.0088   47.6787 H   0  0  0  0  0  0
   23.0254   28.6074   47.5190 H   0  0  0  0  0  0
   26.2864   34.7346   52.8596 H   0  0  0  0  0  0
   20.0933   27.5032   59.3200 H   0  0  0  0  0  0
   19.1006   26.8769   57.2303 H   0  0  0  0  0  0
   23.6259   30.5588   46.1622 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 31  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 30  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 65  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
M  CHG  1  27   1
M  END
> <r_exp_dg>
-11.247

$$$$
