FXR_12
  xed2sdf_05210316543D
 
 57 61  0  0  0  0  0  0  0  0999 V2000
  -14.5901   51.9440    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4501   51.7310   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4870   52.9630   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7420   49.6700    6.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9920   51.3769    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3940   53.0480   -2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3310   50.5580   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1291   51.0550    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4950   58.2310   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7259   58.4410   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5640   56.3490   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5350   59.3700    0.2670 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.4231   59.2480   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5290   59.9970   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3059   57.0549    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3410   56.1251    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7350   55.4220   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5980   53.9881    0.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6760   53.4701    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7951   54.1140    2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9900   50.2180    3.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7220   50.9690    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3721   51.3669    2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2231   48.9679    4.7601 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9479   48.3580    4.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2961   48.1910    4.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7340   50.0580    7.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0630   50.6141    8.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3850   50.7869    8.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4030   50.4070    7.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0851   49.8511    6.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3881   49.3931    5.6341 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2421   50.6551   -2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0800   49.0640   -3.1581 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2740   51.8740   -2.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7371   57.5170   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6880   52.0550    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1609   50.5400    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1340   51.9000    3.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9850   50.5631    3.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3360   55.8020    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1980   55.4719   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8200   51.7891    4.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9940   50.3980    4.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0140   50.5601    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6579   52.0659    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4130   53.9370   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3100   49.6671   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8810   59.2711   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4271   56.8850    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2000   55.2940    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7739   49.9350    6.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3380   50.8910    9.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6110   51.1890    9.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3600   50.5340    8.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2111   51.9109   -3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6180   57.6910   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 19  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  6  1  0
  3 18  1  0
  4 24  1  0
  4 27  2  0
  4 31  1  0
  5  8  1  0
  6 35  2  0
  7 33  2  0
  8 21  1  0
  9 10  2  0
  9 13  1  0
  9 15  1  0
 10 36  1  0
 11 16  1  0
 11 17  1  0
 11 36  2  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  2  0
 24 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
  5 37  1  0
  5 38  1  0
  6 47  1  0
  7 48  1  0
  8 39  1  0
  8 40  1  0
 10 49  1  0
 15 50  1  0
 16 51  1  0
 17 41  1  0
 17 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 35 56  1  0
 36 57  1  0
M  CHG  1  12  -1
M  END
>  <IC50>
58

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-8.5

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.3

>  <FXR2-FEP-Predicted Predicted Activity nM>
617

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q0W

>  <MW_cresset>
588.9

>  <#Atoms_cresset>
36

>  <SlogP_cresset>
5.2

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
5

>  <Rof5_cresset>
2

>  <Confs_cresset>
0

>  <Poses_cresset>
0

$$$$
FXR_78
  xed2sdf_05210316543D
 
 57 61  0  0  0  0  0  0  0  0999 V2000
  -14.5901   51.9441    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4500   51.7310   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4869   52.9629   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7419   49.6699    6.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9919   51.3769    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3940   53.0480   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3309   50.5580   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1290   51.0550    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4951   58.2310   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7260   58.4410   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5640   56.3490   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5350   59.3699    0.2670 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.4229   59.2480   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5290   59.9969   -1.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3059   57.0550    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3410   56.1251    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7349   55.4219   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5981   53.9881    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6761   53.4700    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7951   54.1140    2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9901   50.2180    3.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7219   50.9690    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3721   51.3670    2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2230   48.9680    4.7601 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9479   48.3580    4.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2960   48.1910    4.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7340   50.0581    7.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0630   50.6140    8.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3850   50.7869    8.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4030   50.4070    7.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0850   49.8511    6.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3881   49.3931    5.6340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2421   50.6551   -2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0800   49.0640   -3.1581 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2739   51.8741   -2.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7371   57.5169   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6880   52.0550    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1609   50.5401    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1341   51.9000    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9850   50.5630    3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3361   55.8019    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1980   55.4720   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8200   51.7891    4.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9939   50.3980    4.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0139   50.5602    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6579   52.0660    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4130   53.9369   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3100   49.6670   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8810   59.2710   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4270   56.8850    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2000   55.2939    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3380   50.8909    9.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6110   51.1889    9.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3599   50.5340    8.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2110   51.9110   -3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6180   57.6910   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7792   50.4168    6.5597 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 19  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  6  1  0
  3 18  1  0
  4 24  1  0
  4 27  2  0
  4 31  1  0
  5  8  1  0
  6 35  2  0
  7 33  2  0
  8 21  1  0
  9 10  2  0
  9 13  1  0
  9 15  1  0
 10 36  1  0
 11 16  1  0
 11 17  1  0
 11 36  2  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  2  0
 24 26  2  0
 27 28  1  0
 27 57  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
  5 37  1  0
  5 38  1  0
  6 47  1  0
  7 48  1  0
  8 39  1  0
  8 40  1  0
 10 49  1  0
 15 50  1  0
 16 51  1  0
 17 41  1  0
 17 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 35 55  1  0
 36 56  1  0
M  CHG  1  12  -1
M  END
>  <IC50>
28.3

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-10.5

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.4

>  <FXR2-FEP-Predicted Predicted Activity nM>
18.6

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q0W

>  <MW_cresset>
623.3

>  <#Atoms_cresset>
37

>  <SlogP_cresset>
5.8

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
5

>  <Rof5_cresset>
2

>  <Confs_cresset>
0

>  <Poses_cresset>
0

$$$$
FXR_77
  xed2sdf_05210316543D
 
 57 61  0  0  0  0  0  0  0  0999 V2000
  -14.5901   51.9440    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4501   51.7310   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4870   52.9629   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7420   49.6700    6.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9919   51.3769    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3940   53.0481   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3309   50.5580   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1290   51.0550    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4951   58.2310   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7260   58.4410   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5640   56.3490   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5351   59.3699    0.2670 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.4230   59.2480   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5290   59.9970   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3060   57.0550    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3410   56.1250    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7349   55.4220   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5981   53.9880    0.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6760   53.4701    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7951   54.1141    2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9901   50.2181    3.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7219   50.9690    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3721   51.3670    2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2230   48.9680    4.7601 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9479   48.3580    4.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2961   48.1909    4.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7340   50.0581    7.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0630   50.6140    8.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3851   50.7870    8.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4031   50.4070    7.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0850   49.8510    6.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3880   49.3931    5.6340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2420   50.6551   -2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0800   49.0640   -3.1581 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2739   51.8741   -2.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7371   57.5170   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6880   52.0549    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1610   50.5401    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1341   51.8999    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9851   50.5631    3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3360   55.8019    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1980   55.4719   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8200   51.7891    4.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9939   50.3980    4.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0139   50.5602    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6580   52.0659    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4130   53.9370   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3100   49.6671   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8810   59.2710   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4270   56.8850    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2000   55.2939    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7740   49.9350    6.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3380   50.8909    9.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6110   51.1890    9.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2110   51.9110   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6179   57.6910   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8737   50.2919    8.2620 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 19  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  6  1  0
  3 18  1  0
  4 24  1  0
  4 27  2  0
  4 31  1  0
  5  8  1  0
  6 35  2  0
  7 33  2  0
  8 21  1  0
  9 10  2  0
  9 13  1  0
  9 15  1  0
 10 36  1  0
 11 16  1  0
 11 17  1  0
 11 36  2  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  2  0
 24 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 57  1  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
  5 37  1  0
  5 38  1  0
  6 47  1  0
  7 48  1  0
  8 39  1  0
  8 40  1  0
 10 49  1  0
 15 50  1  0
 16 51  1  0
 17 41  1  0
 17 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 35 55  1  0
 36 56  1  0
M  CHG  1  12  -1
M  END
>  <IC50>
250

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-9

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.4

>  <FXR2-FEP-Predicted Predicted Activity nM>
257

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q0W

>  <MW_cresset>
623.3

>  <#Atoms_cresset>
37

>  <SlogP_cresset>
5.8

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
5

>  <Rof5_cresset>
2

>  <Confs_cresset>
0

>  <Poses_cresset>
0

$$$$
FXR_81
  xed2sdf_05210316543D
 
 60 64  0  0  0  0  0  0  0  0999 V2000
  -14.5901   51.9441    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4501   51.7310   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4870   52.9629   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7420   49.6699    6.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9920   51.3769    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3941   53.0481   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3309   50.5580   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1289   51.0551    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4951   58.2310   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7259   58.4411   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5640   56.3491   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5350   59.3700    0.2670 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.4230   59.2480   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5290   59.9969   -1.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3061   57.0550    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3410   56.1250    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7350   55.4220   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5980   53.9880    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6761   53.4700    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7951   54.1140    2.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9900   50.2181    3.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7220   50.9689    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3721   51.3670    2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2231   48.9679    4.7600 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9480   48.3581    4.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2960   48.1909    4.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7340   50.0580    7.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0630   50.6141    8.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3851   50.7869    8.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4031   50.4071    7.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0850   49.8511    6.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3880   49.3931    5.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2420   50.6551   -2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0801   49.0640   -3.1580 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2740   51.8739   -2.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7371   57.5171   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6881   52.0549    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1610   50.5400    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1340   51.8999    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9850   50.5630    3.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3360   55.8019    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1980   55.4719   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8201   51.7891    4.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9939   50.3980    4.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0140   50.5602    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6580   52.0659    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4130   53.9371   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3100   49.6671   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8811   59.2710   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4271   56.8851    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2000   55.2939    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7740   49.9350    6.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3380   50.8910    9.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6110   51.1889    9.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2110   51.9110   -3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6179   57.6910   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8738   50.2919    8.2620 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -19.3719   49.2730    6.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6282   50.2433    4.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1954   48.3332    5.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 19  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  6  1  0
  3 18  1  0
  4 24  1  0
  4 27  2  0
  4 31  1  0
  5  8  1  0
  6 35  2  0
  7 33  2  0
  8 21  1  0
  9 10  2  0
  9 13  1  0
  9 15  1  0
 10 36  1  0
 11 16  1  0
 11 17  1  0
 11 36  2  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  2  0
 24 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 57  1  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
  5 37  1  0
  5 38  1  0
  6 47  1  0
  7 48  1  0
  8 39  1  0
  8 40  1  0
 10 49  1  0
 15 50  1  0
 16 51  1  0
 17 41  1  0
 17 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
 35 55  1  0
 36 56  1  0
M  CHG  1  12  -1
M  END
>  <IC50>
2690

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-8

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.4

>  <FXR2-FEP-Predicted Predicted Activity nM>
1320

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q0W

>  <MW_cresset>
602.9

>  <#Atoms_cresset>
37

>  <SlogP_cresset>
5.5

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
5

>  <Rof5_cresset>
2

>  <Confs_cresset>
0

>  <Poses_cresset>
0

$$$$
FXR_85
  xed2sdf_05210316543D
 
 60 64  0  0  0  0  0  0  0  0999 V2000
  -14.7555   51.7510    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3953   51.7141   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4205   53.0136   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5532   49.6760    6.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0588   50.9579    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1481   53.3590   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1044   50.6957   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3154   50.6994    2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5594   57.9095   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7513   58.1564   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7643   56.2163   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3995   58.4756    0.2776 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.4311   58.7889   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5594   59.8073   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5156   56.7697    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5968   55.9540    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0060   55.3463    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7711   53.8987    0.2571 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9848   53.2432    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3235   53.7521    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1242   50.0743    3.5185 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0154   51.0417    3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5843   51.2465    2.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2161   48.9032    4.6352 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9108   48.3286    4.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3004   48.0580    4.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4784   49.9491    7.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6766   50.5099    8.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9532   50.8020    8.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0246   50.5410    7.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8416   49.9758    6.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0964   49.7372    5.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8439   51.0200   -2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4715   49.6625   -3.7624 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -13.8643   52.3379   -2.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8174   57.3233   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9867   51.5526    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9677   49.8872    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6094   51.7158    3.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2299   49.9262    2.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6109   55.7281    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7064   55.4950   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3233   52.0849    4.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0831   50.5799    4.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2132   50.1859    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6770   52.0290    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8099   58.9492   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6849   56.5681    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5576   55.1612    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5510   49.7315    6.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8961   50.7016    8.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1022   51.2009    9.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.0781   49.7627    6.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.9492   50.7622    8.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 19  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  6  1  0
  3 18  1  0
  4 24  1  0
  4 27  2  0
  4 31  1  0
  5  8  1  0
  6 35  2  0
  7 33  2  0
  8 21  1  0
  9 10  2  0
  9 13  1  0
  9 15  1  0
 10 36  1  0
 11 16  1  0
 11 17  1  0
 11 36  2  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  2  0
 24 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
  5 37  1  0
  5 38  1  0
  6 47  1  0
  7 48  1  0
  8 39  1  0
  8 40  1  0
 10 49  1  0
 15 50  1  0
 16 51  1  0
 17 41  1  0
 17 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 60  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
 35 55  1  0
 36 56  1  0
M  CHG  1  12  -1
M  END
>  <IC50>
297

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-8.5

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.7

>  <FXR2-FEP-Predicted Predicted Activity nM>
562

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q0W

>  <MW_cresset>
568.5

>  <#Atoms_cresset>
36

>  <SlogP_cresset>
4.8

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
5

>  <Rof5_cresset>
1

>  <Confs_cresset>
0

>  <Poses_cresset>
0

>  <_cresset_fieldpoints>
    -5     -16.749489      50.884052      -3.149384     -2.3172
    -5      -8.859390      60.631187      -0.943588    -11.3651
    -5     -15.799902      54.401688       4.141782    -12.6211
    -5     -13.438218      58.644459       2.246279     -2.7161
    -5      -8.215467      59.891930      -0.150512    -11.3763
    -5     -15.876781      46.500755       3.225590     -8.7412
    -5     -13.366032      47.721291       2.950719     -8.9082
    -5     -13.527939      46.807922       3.584398     -8.7845
    -5     -16.135073      47.326138       8.168726     -3.3465
    -5     -11.270027      54.162643      -1.456098     -2.8882
    -6     -19.132891      51.313953       2.873528      3.2868
    -6     -14.705843      48.061199      -0.024065      2.5202
    -6     -11.417850      53.797585       2.449002      3.6693
    -6     -11.685395      50.511955       8.184116      2.6414
    -6     -11.470385      52.508488       3.956351      2.8368
    -6     -11.939764      51.184578       5.985959      2.9866
    -6     -14.026678      51.642776      11.000729      2.5475
    -6     -20.003349      51.044548       8.332081      3.0475
    -6     -15.522094      56.028381      -2.960053      6.0085
    -7     -19.278172      51.803764       2.923346     -1.6399
    -7     -14.472023      48.007271       1.672430     -3.1541
    -7     -13.953039      58.693054       2.309646     -1.8988
    -7     -12.215458      61.332458      -0.125420     -1.4358
    -7      -8.435663      56.411873      -0.667025     -1.4435
    -7      -8.211498      60.664391      -0.450755     -0.9116
    -7      -9.874802      58.763199       2.675215     -1.4343
    -7     -10.700952      59.077957      -3.470736     -1.4332
    -7     -17.593559      53.507675      -0.515240     -2.7590
    -7     -16.974792      57.951714      -0.045981     -1.4866
    -7     -17.704590      53.942032       1.711542     -2.5874
    -7     -13.990211      46.658630       6.603883     -1.7653
    -7     -18.023869      47.600075       2.802502     -1.9585
    -7     -13.208931      54.337917       3.470456     -3.0630
    -7     -11.741329      48.841557       5.339334     -2.0175
    -7     -14.104399      51.794830      11.379333     -0.9689
    -7     -18.662945      51.683968      10.586567     -1.0056
    -7     -16.014877      53.004890       5.607112     -3.1597
    -7     -16.186289      47.117943       8.308074     -1.9576
    -7     -16.767216      46.560150       6.285491     -2.1665
    -7     -17.372139      51.685196      -1.728951     -2.6066
    -7     -11.275551      52.995808      -0.020207     -3.2760
    -7     -11.497173      55.168289      -2.519682     -2.7862
    -7     -15.526649      56.064751      -3.418405     -2.0988
    -8     -14.706186      51.525105       1.056060      5.8814
    -8     -14.124221      52.005016      -1.637929      7.1246
    -8     -15.759356      50.245224       7.465838      7.1580
    -8     -12.672428      57.049232      -0.160906      7.0645
    -8     -13.754720      50.687752      -2.830661      5.6107

$$$$
FXR_88
  xed2sdf_05210316543D
 
 60 64  0  0  0  0  0  0  0  0999 V2000
  -14.5900   51.9441    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4501   51.7310   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4869   52.9629   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7421   49.6700    6.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9918   51.3770    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3941   53.0480   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3310   50.5581   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1289   51.0551    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4950   58.2311   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7259   58.4410   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5640   56.3490   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5350   59.3699    0.2670 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.4229   59.2480   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5291   59.9970   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3061   57.0550    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3410   56.1250    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7349   55.4221   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5981   53.9881    0.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6761   53.4701    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7950   54.1141    2.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9901   50.2180    3.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7221   50.9689    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3720   51.3671    2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2231   48.9680    4.7600 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9479   48.3580    4.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2961   48.1909    4.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7339   50.0581    7.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0630   50.6141    8.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3851   50.7869    8.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4031   50.4071    7.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0849   49.8511    6.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3879   49.3930    5.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2420   50.6551   -2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0802   49.0640   -3.1579 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2740   51.8740   -2.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7369   57.5170   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6881   52.0549    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1610   50.5400    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1340   51.8999    3.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9852   50.5631    3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3360   55.8020    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1979   55.4719   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8201   51.7891    4.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9940   50.3979    4.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0139   50.5601    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6579   52.0659    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4129   53.9370   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3100   49.6671   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8810   59.2711   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4271   56.8850    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2000   55.2939    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7740   49.9350    6.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3380   50.8910    9.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6110   51.1890    9.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2110   51.9110   -3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6180   57.6910   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3719   49.2730    6.3100 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6282   50.2432    4.8252 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1954   48.3332    5.1102 F   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3596   50.5341    8.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 19  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  6  1  0
  3 18  1  0
  4 24  1  0
  4 27  2  0
  4 31  1  0
  5  8  1  0
  6 35  2  0
  7 33  2  0
  8 21  1  0
  9 10  2  0
  9 13  1  0
  9 15  1  0
 10 36  1  0
 11 16  1  0
 11 17  1  0
 11 36  2  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  2  0
 24 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
 33 34  1  0
 33 35  1  0
  5 37  1  0
  5 38  1  0
  6 47  1  0
  7 48  1  0
  8 39  1  0
  8 40  1  0
 10 49  1  0
 15 50  1  0
 16 51  1  0
 17 41  1  0
 17 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 60  1  0
 35 55  1  0
 36 56  1  0
M  CHG  1  12  -1
M  END
>  <IC50>
540

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-8.9

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.5

>  <FXR2-FEP-Predicted Predicted Activity nM>
316

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q0W

>  <MW_cresset>
622.4

>  <#Atoms_cresset>
39

>  <SlogP_cresset>
5.5

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
6

>  <Rof5_cresset>
2

>  <Confs_cresset>
0

>  <Poses_cresset>
0

$$$$
FXR_89
  xed2sdf_05210316543D
 
 57 61  0  0  0  0  0  0  0  0999 V2000
  -14.5900   51.9441    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4500   51.7310   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4869   52.9629   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7421   49.6700    6.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9919   51.3769    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3942   53.0480   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3310   50.5581   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1289   51.0551    3.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4950   58.2311   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7259   58.4411   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5640   56.3490   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5350   59.3699    0.2669 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.4230   59.2480   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5291   59.9969   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3061   57.0549    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3411   56.1250    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7349   55.4221   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5980   53.9881    0.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6760   53.4701    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7950   54.1141    2.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9900   50.2181    3.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7222   50.9689    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3720   51.3671    2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2231   48.9679    4.7600 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9479   48.3580    4.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2960   48.1908    4.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7340   50.0581    7.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0630   50.6141    8.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3852   50.7870    8.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4031   50.4071    7.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0849   49.8511    6.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2420   50.6550   -2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0802   49.0641   -3.1581 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2741   51.8739   -2.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7370   57.5171   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6881   52.0548    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1610   50.5401    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1340   51.8999    3.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9851   50.5631    3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3360   55.8019    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1978   55.4719   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8200   51.7891    4.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9939   50.3980    4.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0139   50.5602    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6580   52.0659    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4129   53.9370   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8810   59.2711   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4271   56.8851    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2002   55.2940    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.3380   50.8910    9.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6110   51.1889    9.6599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2109   51.9110   -3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6179   57.6909   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3597   50.5341    8.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8154   49.5767    6.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 19  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  6  1  0
  3 18  1  0
  4 24  1  0
  4 27  2  0
  4 31  1  0
  5  8  1  0
  6 34  2  0
  7 32  2  0
  8 21  1  0
  9 10  2  0
  9 13  1  0
  9 15  1  0
 10 35  1  0
 11 16  1  0
 11 17  1  0
 11 35  2  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  2  0
 24 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 53  1  0
 30 31  2  0
 32 33  1  0
 32 34  1  0
  5 36  1  0
  5 37  1  0
  6 46  1  0
  7 47  1  0
  8 38  1  0
  8 39  1  0
 10 48  1  0
 15 49  1  0
 16 50  1  0
 17 40  1  0
 17 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 27 51  1  0
 28 52  1  0
 30 56  1  0
 31 57  1  0
 34 54  1  0
 35 55  1  0
M  CHG  1  12  -1
M  END
>  <IC50>
735

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-8.1

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.4

>  <FXR2-FEP-Predicted Predicted Activity nM>
1120

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q0W

>  <MW_cresset>
588.9

>  <#Atoms_cresset>
36

>  <SlogP_cresset>
5.2

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
5

>  <Rof5_cresset>
2

>  <Confs_cresset>
0

>  <Poses_cresset>
0

$$$$
FXR_82
  xed2sdf_05210316543D
 
 57 61  0  0  0  0  0  0  0  0999 V2000
  -14.5901   51.9441    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4501   51.7311   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4870   52.9629   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7420   49.6699    6.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9919   51.3769    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3941   53.0481   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3309   50.5580   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1290   51.0550    3.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4951   58.2310   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7260   58.4410   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5640   56.3491   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5350   59.3699    0.2670 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.4229   59.2480   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5289   59.9969   -1.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3061   57.0550    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3410   56.1250    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7349   55.4220   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5981   53.9881    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6761   53.4701    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7951   54.1141    2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9900   50.2181    3.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7220   50.9690    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3721   51.3670    2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2230   48.9680    4.7600 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9480   48.3581    4.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2961   48.1909    4.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7340   50.0581    7.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0630   50.6140    8.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3852   50.7869    8.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4032   50.4071    7.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0849   49.8511    6.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3881   49.3930    5.6340 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2420   50.6552   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0800   49.0640   -3.1581 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2740   51.8740   -2.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7371   57.5170   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6881   52.0549    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1610   50.5400    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1341   51.8999    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9850   50.5630    3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3360   55.8019    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1980   55.4719   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8201   51.7891    4.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9939   50.3980    4.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0139   50.5602    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6579   52.0659    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4130   53.9370   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3100   49.6671   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8810   59.2710   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4270   56.8850    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2000   55.2938    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7740   49.9350    6.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3380   50.8910    9.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6110   51.1890    9.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2110   51.9110   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6179   57.6911   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8738   50.2918    8.2621 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 19  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  6  1  0
  3 18  1  0
  4 24  1  0
  4 27  2  0
  4 31  1  0
  5  8  1  0
  6 35  2  0
  7 33  2  0
  8 21  1  0
  9 10  2  0
  9 13  1  0
  9 15  1  0
 10 36  1  0
 11 16  1  0
 11 17  1  0
 11 36  2  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  2  0
 24 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 57  1  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
  5 37  1  0
  5 38  1  0
  6 47  1  0
  7 48  1  0
  8 39  1  0
  8 40  1  0
 10 49  1  0
 15 50  1  0
 16 51  1  0
 17 41  1  0
 17 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 35 55  1  0
 36 56  1  0
M  CHG  1  12  -1
M  END
>  <IC50>
180

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-8.8

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.4

>  <FXR2-FEP-Predicted Predicted Activity nM>
339

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q0W

>  <MW_cresset>
606.9

>  <#Atoms_cresset>
37

>  <SlogP_cresset>
5.6

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
5

>  <Rof5_cresset>
2

>  <Confs_cresset>
0

>  <Poses_cresset>
0

$$$$
FXR_84
  xed2sdf_05210316543D
 
 57 61  0  0  0  0  0  0  0  0999 V2000
  -14.5901   51.9441    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4500   51.7311   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4870   52.9629   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7420   49.6698    6.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9920   51.3770    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3941   53.0482   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3310   50.5580   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1290   51.0550    3.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4950   58.2310   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7259   58.4409   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5639   56.3490   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5351   59.3699    0.2670 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.4229   59.2480   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5290   59.9969   -1.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3061   57.0549    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3410   56.1251    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7350   55.4221   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5980   53.9881    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6761   53.4701    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7950   54.1139    2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9900   50.2180    3.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7221   50.9690    3.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3721   51.3670    2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2230   48.9680    4.7601 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9479   48.3581    4.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2961   48.1909    4.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7340   50.0581    7.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0630   50.6140    8.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3851   50.7869    8.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4031   50.4072    7.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0849   49.8512    6.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3881   49.3930    5.6340 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2419   50.6552   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0800   49.0641   -3.1581 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2740   51.8738   -2.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7370   57.5171   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6880   52.0550    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1609   50.5400    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1341   51.8999    3.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9850   50.5630    3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3359   55.8020    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1980   55.4719   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8200   51.7890    4.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9940   50.3981    4.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0139   50.5602    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6579   52.0659    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4129   53.9370   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3100   49.6671   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8810   59.2710   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4271   56.8851    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2000   55.2939    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7739   49.9349    6.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3379   50.8910    9.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6110   51.1890    9.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2111   51.9110   -3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6179   57.6911   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3597   50.5343    8.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 19  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  6  1  0
  3 18  1  0
  4 24  1  0
  4 27  2  0
  4 31  1  0
  5  8  1  0
  6 35  2  0
  7 33  2  0
  8 21  1  0
  9 10  2  0
  9 13  1  0
  9 15  1  0
 10 36  1  0
 11 16  1  0
 11 17  1  0
 11 36  2  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  2  0
 24 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
  5 37  1  0
  5 38  1  0
  6 47  1  0
  7 48  1  0
  8 39  1  0
  8 40  1  0
 10 49  1  0
 15 50  1  0
 16 51  1  0
 17 41  1  0
 17 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 57  1  0
 35 55  1  0
 36 56  1  0
M  CHG  1  12  -1
M  END
>  <IC50>
4540

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-7.5

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.5

>  <FXR2-FEP-Predicted Predicted Activity nM>
3390

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q0W

>  <MW_cresset>
572.4

>  <#Atoms_cresset>
36

>  <SlogP_cresset>
4.9

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
5

>  <Rof5_cresset>
1

>  <Confs_cresset>
0

>  <Poses_cresset>
0

$$$$
FXR_83
  xed2sdf_05210316543D
 
 57 61  0  0  0  0  0  0  0  0999 V2000
  -14.5902   51.9441    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4501   51.7311   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4871   52.9629   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7420   49.6699    6.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9920   51.3769    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3940   53.0481   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3310   50.5580   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1291   51.0550    3.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4951   58.2309   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7260   58.4409   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5640   56.3491   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5350   59.3699    0.2670 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.4229   59.2480   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5289   59.9969   -1.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3061   57.0550    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3411   56.1250    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7349   55.4220   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5981   53.9881    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6760   53.4701    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7951   54.1140    2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9900   50.2181    3.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7220   50.9689    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3720   51.3670    2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2230   48.9680    4.7600 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9480   48.3581    4.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2962   48.1909    4.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7340   50.0580    7.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0631   50.6140    8.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3852   50.7869    8.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4032   50.4071    7.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0849   49.8511    6.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2420   50.6551   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0801   49.0641   -3.1580 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2740   51.8739   -2.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7370   57.5171   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6881   52.0550    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1610   50.5399    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1340   51.9000    3.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9851   50.5630    3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3359   55.8019    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1980   55.4719   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8201   51.7891    4.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9940   50.3981    4.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0140   50.5602    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6578   52.0659    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4129   53.9370   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3100   49.6671   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8810   59.2710   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4271   56.8850    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2000   55.2938    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3380   50.8910    9.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6111   51.1889    9.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2111   51.9110   -3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6178   57.6912   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8532   50.2724    8.3920 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -13.3217   49.8524    6.8632 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -17.8149   49.5428    6.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 19  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  6  1  0
  3 18  1  0
  4 24  1  0
  4 27  2  0
  4 31  1  0
  5  8  1  0
  6 34  2  0
  7 32  2  0
  8 21  1  0
  9 10  2  0
  9 13  1  0
  9 15  1  0
 10 35  1  0
 11 16  1  0
 11 17  1  0
 11 35  2  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  2  0
 24 26  2  0
 27 28  1  0
 27 56  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 55  1  0
 32 33  1  0
 32 34  1  0
  5 36  1  0
  5 37  1  0
  6 46  1  0
  7 47  1  0
  8 38  1  0
  8 39  1  0
 10 48  1  0
 15 49  1  0
 16 50  1  0
 17 40  1  0
 17 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 28 51  1  0
 29 52  1  0
 31 57  1  0
 34 53  1  0
 35 54  1  0
M  CHG  1  12  -1
M  END
>  <IC50>
330

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-8.9

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.4

>  <FXR2-FEP-Predicted Predicted Activity nM>
275

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q0W

>  <MW_cresset>
623.3

>  <#Atoms_cresset>
37

>  <SlogP_cresset>
5.8

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
5

>  <Rof5_cresset>
2

>  <Confs_cresset>
0

>  <Poses_cresset>
0

$$$$
FXR_76
  xed2sdf_05210316543D
 
 57 61  0  0  0  0  0  0  0  0999 V2000
  -14.5901   51.9440    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4501   51.7310   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4869   52.9629   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7420   49.6699    6.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9920   51.3770    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3940   53.0481   -2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3310   50.5580   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1290   51.0550    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4951   58.2310   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7260   58.4410   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5639   56.3490   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5350   59.3700    0.2670 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.4230   59.2480   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5290   59.9969   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3059   57.0550    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3410   56.1250    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7350   55.4220   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5980   53.9880    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6761   53.4701    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7950   54.1140    2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9900   50.2180    3.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7220   50.9690    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3721   51.3670    2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2230   48.9680    4.7601 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9480   48.3581    4.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2960   48.1909    4.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7340   50.0580    7.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0630   50.6141    8.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3851   50.7870    8.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4030   50.4070    7.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0850   49.8511    6.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2421   50.6550   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0799   49.0640   -3.1580 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2740   51.8741   -2.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7371   57.5170   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6880   52.0550    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1609   50.5400    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1340   51.9001    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9851   50.5631    3.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3360   55.8019    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1980   55.4720   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8200   51.7891    4.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9940   50.3981    4.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0140   50.5600    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6580   52.0659    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4130   53.9370   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3100   49.6671   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8810   59.2710   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4271   56.8851    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2000   55.2939    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7739   49.9351    6.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3380   50.8909    9.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6109   51.1889    9.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3600   50.5340    8.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2110   51.9110   -3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6179   57.6911   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8154   49.5768    6.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 19  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  6  1  0
  3 18  1  0
  4 24  1  0
  4 27  2  0
  4 31  1  0
  5  8  1  0
  6 34  2  0
  7 32  2  0
  8 21  1  0
  9 10  2  0
  9 13  1  0
  9 15  1  0
 10 35  1  0
 11 16  1  0
 11 17  1  0
 11 35  2  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  2  0
 24 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 32 34  1  0
  5 36  1  0
  5 37  1  0
  6 46  1  0
  7 47  1  0
  8 38  1  0
  8 39  1  0
 10 48  1  0
 15 49  1  0
 16 50  1  0
 17 40  1  0
 17 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 57  1  0
 34 55  1  0
 35 56  1  0
M  CHG  1  12  -1
M  END
>  <IC50>
41800

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-6.3

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.4

>  <FXR2-FEP-Predicted Predicted Activity nM>
22400

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q0W

>  <MW_cresset>
554.4

>  <#Atoms_cresset>
35

>  <SlogP_cresset>
4.5

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
5

>  <Rof5_cresset>
1

>  <Confs_cresset>
0

>  <Poses_cresset>
0

$$$$
FXR_74
  xed2sdf_05210316543D
 
 57 61  0  0  0  0  0  0  0  0999 V2000
  -14.5900   51.9441    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4501   51.7310   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4870   52.9629   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7419   49.6699    6.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9920   51.3770    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3941   53.0480   -2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3310   50.5580   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1290   51.0550    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4951   58.2310   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7259   58.4410   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5640   56.3489   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5351   59.3700    0.2669 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.4231   59.2480   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5289   59.9970   -1.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3059   57.0550    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3410   56.1251    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7350   55.4220   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5980   53.9880    0.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6760   53.4700    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7951   54.1139    2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9900   50.2181    3.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7220   50.9690    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3721   51.3670    2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2230   48.9680    4.7601 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9479   48.3580    4.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2960   48.1909    4.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7339   50.0581    7.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0629   50.6141    8.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3850   50.7869    8.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4030   50.4071    7.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0851   49.8511    6.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3881   49.3930    5.6340 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2420   50.6551   -2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0800   49.0639   -3.1580 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -14.2740   51.8740   -2.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7371   57.5169   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6880   52.0550    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1610   50.5400    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1340   51.8999    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9851   50.5631    3.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3360   55.8019    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1980   55.4720   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8200   51.7890    4.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9941   50.3980    4.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0140   50.5601    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6580   52.0659    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4130   53.9370   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3100   49.6670   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8810   59.2709   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4270   56.8850    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1999   55.2939    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7740   49.9351    6.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3380   50.8909    9.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6110   51.1891    9.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3600   50.5341    8.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2110   51.9110   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6179   57.6911   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 19  1  0
  1 23  1  0
  2  3  2  0
  2  7  1  0
  3  6  1  0
  3 18  1  0
  4 24  1  0
  4 27  2  0
  4 31  1  0
  5  8  1  0
  6 35  2  0
  7 33  2  0
  8 21  1  0
  9 10  2  0
  9 13  1  0
  9 15  1  0
 10 36  1  0
 11 16  1  0
 11 17  1  0
 11 36  2  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  2  0
 24 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
  5 37  1  0
  5 38  1  0
  6 47  1  0
  7 48  1  0
  8 39  1  0
  8 40  1  0
 10 49  1  0
 15 50  1  0
 16 51  1  0
 17 41  1  0
 17 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 35 56  1  0
 36 57  1  0
M  CHG  1  12  -1
M  END
>  <IC50>
655

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-9.2

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.7

>  <FXR2-FEP-Predicted Predicted Activity nM>
178

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q0W

>  <MW_cresset>
633.3

>  <#Atoms_cresset>
36

>  <SlogP_cresset>
5.3

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
5

>  <Rof5_cresset>
2

>  <Confs_cresset>
0

>  <Poses_cresset>
0

$$$$
FXR_10
  xed2sdf_05210316543D
 
 54 58  0  0  0  0  0  0  0  0999 V2000
  -14.6298   51.8852    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3147   51.9166   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3316   53.2408   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2342   49.8264    6.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0083   51.2017    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7314   55.5456    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3476   50.8944    2.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1687   57.9016   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0619   49.6376    6.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4145   58.3556   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8171   51.2238   -2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9579   59.7226   -1.2235 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.9498   58.7285   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8878   58.3104    0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5468   57.5870   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4722   56.3486    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6059   54.0868    0.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7914   53.3787    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0512   53.8576    2.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2478   50.1074    3.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9821   50.8677    3.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5329   51.2324    2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6039   49.1087    4.6897 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7506   47.9711    4.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0203   48.9118    4.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0690   50.3588    8.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2093   51.0483    8.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3244   50.8573    7.0526 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0589   50.8902   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4629   49.8337   -3.7157 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -13.8280   52.5341   -2.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0858   53.5585   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2323   55.8965    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0931   56.6601    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7155   51.8055    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0131   50.3433    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1459   55.8547    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3511   55.7566   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4620   51.7475    3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1986   50.3713    2.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1192   51.7017    4.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2788   50.3108    3.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2204   50.3987    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7666   51.8708    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3036   49.0690    6.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4910   59.2427   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4347   57.9289   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3065   50.3557    8.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3839   51.6105    9.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0500   49.9352   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6509   52.7416   -3.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0947   54.5105   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1589   55.0085    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2072   56.3173    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 18  1  0
  1 22  1  0
  2  3  2  0
  2 29  1  0
  3 17  1  0
  3 32  1  0
  4  9  2  0
  4 23  1  0
  4 28  1  0
  5  7  1  0
  6 16  1  0
  6 17  1  0
  7 20  1  0
  8 10  2  0
  8 13  1  0
  8 34  1  0
  9 26  1  0
 10 15  1  0
 11 29  2  0
 11 30  1  0
 11 31  1  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 16 33  1  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 20 23  1  0
 21 22  1  0
 23 24  2  0
 23 25  2  0
 26 27  2  0
 27 28  1  0
 31 32  2  0
 33 34  2  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 45  1  0
 10 46  1  0
 15 47  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 26 48  1  0
 27 49  1  0
 29 50  1  0
 31 51  1  0
 32 52  1  0
 33 53  1  0
 34 54  1  0
M  CHG  1  12  -1
M  END
>  <IC50>
5640

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-7.1

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.4

>  <FXR2-FEP-Predicted Predicted Activity nM>
5890

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q17

>  <MW_cresset>
560.5

>  <#Atoms_cresset>
34

>  <SlogP_cresset>
4.6

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
5

>  <Rof5_cresset>
1

>  <Confs_cresset>
0

>  <Poses_cresset>
0

$$$$
FXR_79
  xed2sdf_05210316543D
 
 54 58  0  0  0  0  0  0  0  0999 V2000
  -14.6298   51.8853    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3147   51.9166   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3317   53.2407   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2343   49.8265    6.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0084   51.2017    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7314   55.5455    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3477   50.8944    2.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1687   57.9017   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0619   49.6376    6.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4145   58.3557   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8170   51.2238   -2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5468   57.5871   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4722   56.3486    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6060   54.0868    0.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7913   53.3787    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0513   53.8576    2.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2477   50.1074    3.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9821   50.8676    3.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5328   51.2324    2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6039   49.1086    4.6897 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7507   47.9711    4.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0203   48.9119    4.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0689   50.3589    8.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2093   51.0483    8.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3244   50.8572    7.0527 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0588   50.8901   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4630   49.8337   -3.7157 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -13.8279   52.5341   -2.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0857   53.5586   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2323   55.8965    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0929   56.6601    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7154   51.8055    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0131   50.3432    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1460   55.8545    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3511   55.7565   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4620   51.7476    3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1986   50.3713    2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1192   51.7016    4.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2789   50.3108    3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2204   50.3987    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7665   51.8709    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3037   49.0691    6.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4346   57.9290   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3064   50.3557    8.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3840   51.6105    9.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0501   49.9353   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6510   52.7416   -3.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0947   54.5106   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1589   55.0085    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2072   56.3172    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6071   59.3522   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7464   59.7639   -1.9494 O   0  5  0  0  0  0  0  0  0  0  0  0
  -11.6524   59.9664   -1.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3445   58.4451   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 15  1  0
  1 19  1  0
  2  3  2  0
  2 26  1  0
  3 14  1  0
  3 29  1  0
  4  9  2  0
  4 20  1  0
  4 25  1  0
  5  7  1  0
  6 13  1  0
  6 14  1  0
  7 17  1  0
  8 10  2  0
  8 31  1  0
  9 23  1  0
 10 12  1  0
 10 51  1  0
 11 26  2  0
 11 27  1  0
 11 28  1  0
 12 13  2  0
 13 30  1  0
 14 15  1  0
 15 16  2  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 20 21  2  0
 20 22  2  0
 23 24  2  0
 24 25  1  0
 28 29  2  0
 30 31  2  0
 51 52  1  0
 51 53  2  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 54  1  0
  9 42  1  0
 12 43  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 28 47  1  0
 29 48  1  0
 30 49  1  0
 31 50  1  0
M  CHG  1  52  -1
M  END
>  <IC50>
4150

>  <Total Formal Charge>
-1

>  <FXR2-FEP-Predicted Predicted Activity ?G>
-7.4

>  <FXR2-FEP-Predicted Predicted Activity Error ?G>
0.4

>  <FXR2-FEP-Predicted Predicted Activity nM>
4070

>  <Favorite_cresset>
false

>  <Protein_cresset>
5Q17

>  <MW_cresset>
560.5

>  <#Atoms_cresset>
34

>  <SlogP_cresset>
4.6

>  <TPSA_cresset>
97.8

>  <Flexibility_cresset>
5.2

>  <#RB_cresset>
5

>  <Rof5_cresset>
1

>  <Confs_cresset>
0

>  <Poses_cresset>
0

$$$$
