@MOLECULE BindingDB_14785 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C 15.5873 45.1152 10.8247 C 2 C 14.2585 45.3193 10.4236 C 3 C 13.4979 45.0171 11.5537 C 4 N 14.3448 44.7366 12.5547 N 5 N 15.5781 44.8162 12.1513 N 6 C 13.7775 45.7980 9.1792 C 7 O 14.6373 46.2672 8.2447 O 8 O 12.4416 45.9457 8.9673 O 9 C 11.7660 46.5313 7.8439 C 10 C 12.0177 45.7845 6.5213 C 11 C 12.0343 45.0301 11.7323 C 12 C 16.7664 45.1726 9.9267 C 13 C 16.6228 44.7036 13.0435 C 14 C 17.7817 45.5095 12.9166 C 15 C 18.8262 45.4231 13.8515 C 16 C 18.7269 44.5409 14.9418 C 17 C 17.5678 43.7651 15.1083 C 18 C 16.5230 43.8541 14.1751 C 19 H 10.6935 46.5111 8.0551 H 20 H 12.0611 47.5788 7.7398 H 21 H 13.0717 45.8572 6.2407 H 22 H 11.4108 46.2239 5.7252 H 23 H 11.7529 44.7294 6.6265 H 24 H 11.6546 46.0444 11.5829 H 25 H 11.7660 44.7006 12.7404 H 26 H 11.5670 44.3565 11.0102 H 27 H 16.5973 44.5401 9.0571 H 28 H 17.6707 44.8136 10.4154 H 29 H 16.9260 46.1970 9.5975 H 30 H 17.8560 46.1909 12.1519 H 31 H 19.6537 46.0190 13.7500 H 32 H 19.4855 44.4803 15.6230 H 33 H 17.4864 43.1349 15.9086 H 34 H 15.6831 43.2886 14.3171 H @BOND 1 1 2 2 2 1 5 1 3 1 12 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 11 1 8 4 5 1 9 5 13 1 10 6 7 2 11 6 8 1 12 8 9 1 13 9 10 1 14 13 14 2 15 13 18 1 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 2 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 12 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 18 34 1 @PROPERTY_DATA Total_Score | 5.3921 Crash | -0.6588 Polar | 1.1519 FragIndex | 1 FragRMSD | 0.142 @MOLECULE BindingDB_14786 38 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 15.7501 45.1528 10.7804 C 2 C 14.3948 45.3857 10.5489 C 3 C 13.7883 45.1572 11.7777 C 4 N 14.7590 44.8267 12.6429 N 5 N 15.9318 44.8290 12.0816 N 6 C 13.8316 45.8444 9.3477 C 7 O 14.6623 46.1865 8.3234 O 8 O 12.4818 45.9625 9.2116 O 9 C 11.7729 46.4613 8.0661 C 10 C 12.1121 45.7212 6.7538 C 11 C 17.1004 44.5703 12.7678 C 12 C 17.0696 44.2759 14.1609 C 13 C 18.2452 44.0424 14.8934 C 14 C 19.4923 44.0770 14.2533 C 15 C 19.5544 44.3634 12.8792 C 16 C 18.3757 44.6006 12.1454 C 17 C 12.4587 45.2469 12.2243 C 18 C 10.8649 46.3396 13.7247 C 19 C 12.0786 46.3499 13.0181 C 20 C 11.5838 44.1400 12.1171 C 21 C 10.3636 44.1305 12.8158 C 22 C 10.0221 45.2171 13.6431 C 23 Cl 8.6633 45.1331 14.6454 Cl 24 H 16.4792 45.2604 10.0727 H 25 H 10.7076 46.3353 8.2681 H 26 H 11.9632 47.5321 7.9495 H 27 H 13.1561 45.8868 6.4772 H 28 H 11.4813 46.0906 5.9431 H 29 H 11.9514 44.6474 6.8753 H 30 H 16.1769 44.2360 14.6646 H 31 H 18.1880 43.8333 15.8936 H 32 H 20.3486 43.9042 14.7870 H 33 H 20.4616 44.3936 12.4139 H 34 H 18.4708 44.8077 11.1496 H 35 H 10.6186 47.1291 14.3347 H 36 H 12.7123 47.1449 13.1434 H 37 H 11.8554 43.3132 11.5808 H 38 H 9.7628 43.3064 12.7769 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 6 1 5 3 4 2 6 3 17 1 7 4 5 1 8 5 11 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 15 16 2 19 17 19 1 20 17 20 2 21 18 19 2 22 18 22 1 23 20 21 1 24 21 22 2 25 22 23 1 26 1 24 1 27 9 25 1 28 9 26 1 29 10 27 1 30 10 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 @PROPERTY_DATA Total_Score | 6.6367 Crash | -0.9348 Polar | 2.1564 FragIndex | 1 FragRMSD | 0.709 @MOLECULE BindingDB_14787 39 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C 15.5438 45.5835 11.0428 C 2 C 14.2613 45.3707 10.5117 C 3 C 13.6032 44.5953 11.4689 C 4 N 14.4595 44.3740 12.4766 N 5 N 15.6038 44.9443 12.2391 N 6 C 13.7495 45.8421 9.2810 C 7 O 14.5834 46.2087 8.2852 O 8 O 12.4158 46.0276 9.0955 O 9 C 11.7189 46.5570 7.9638 C 10 C 12.0667 45.8564 6.6316 C 11 C 16.6592 44.8142 13.1148 C 12 C 17.9616 44.5616 12.6152 C 13 C 19.0606 44.3877 13.4805 C 14 C 18.8834 44.4694 14.8708 C 15 C 16.4893 44.8913 14.5245 C 16 C 17.6016 44.7233 15.3998 C 17 C 17.4023 44.8369 16.7945 C 18 C 16.1293 45.1377 17.3042 C 19 C 15.0543 45.2873 16.4095 C 20 N 15.2718 45.1667 15.0721 N 21 C 12.2336 44.0473 11.4569 C 22 C 16.6038 46.4262 10.4407 C 23 H 10.6468 46.4522 8.1448 H 24 H 11.9349 47.6250 7.8738 H 25 H 13.1300 45.9855 6.3995 H 26 H 11.4726 46.2700 5.8219 H 27 H 11.8515 44.7829 6.7203 H 28 H 18.1129 44.5165 11.6040 H 29 H 19.9838 44.1822 13.0965 H 30 H 19.6971 44.3403 15.4859 H 31 H 18.1815 44.7184 17.4457 H 32 H 15.9844 45.2547 18.3112 H 33 H 14.1169 45.4981 16.7533 H 34 H 11.5069 44.8675 11.4332 H 35 H 12.0649 43.4517 12.3535 H 36 H 12.1025 43.4031 10.5816 H 37 H 16.9241 45.9721 9.4910 H 38 H 17.4667 46.4871 11.1119 H 39 H 16.2260 47.4342 10.2627 H @BOND 1 1 2 2 2 1 5 1 3 1 22 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 21 1 8 4 5 1 9 5 11 1 10 6 7 2 11 6 8 1 12 8 9 1 13 9 10 1 14 11 12 2 15 11 15 1 16 12 13 1 17 13 14 2 18 14 16 1 19 15 16 2 20 15 20 1 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 2 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 10 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 17 31 1 34 18 32 1 35 19 33 1 36 21 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 @PROPERTY_DATA Total_Score | 5.1505 Crash | -0.8005 Polar | 1.1367 FragIndex | 1 FragRMSD | 0.565 @MOLECULE BindingDB_14789 40 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5800 45.0246 11.6648 C 2 C 14.3226 45.4037 10.5477 C 3 C 15.6573 45.3629 10.9748 C 4 N 14.4350 44.8282 12.6801 N 5 N 15.6540 45.0410 12.2942 N 6 C 12.1215 44.8905 11.8114 C 7 C 16.8533 45.6003 10.1263 C 8 C 13.8209 45.8191 9.2926 C 9 O 14.6451 46.2548 8.3143 O 10 O 12.4746 45.9072 9.0779 O 11 C 11.7624 46.4108 7.9422 C 12 C 12.0334 45.6237 6.6412 C 13 C 16.6903 45.0162 13.1958 C 14 C 16.8107 43.9568 14.1237 C 15 C 17.8758 43.8973 15.0555 C 16 C 18.8129 44.9530 15.0583 C 17 C 17.6272 46.0687 13.2651 C 18 C 18.6851 46.0692 14.2050 C 19 C 19.6526 47.1984 14.3199 C 20 F 19.3481 48.3009 13.5591 F 21 F 19.7191 47.6381 15.6220 F 22 F 20.9069 46.7742 13.9402 F 23 C 17.9581 42.7593 16.0138 C 24 F 19.1180 42.7125 16.7477 F 25 F 16.9176 42.8495 16.9081 F 26 F 17.8724 41.5578 15.3479 F 27 H 11.6384 45.8524 11.6211 H 28 H 11.8639 44.5688 12.8231 H 29 H 11.7493 44.1477 11.1030 H 30 H 16.8273 44.9354 9.2601 H 31 H 17.7849 45.4140 10.6718 H 32 H 16.8510 46.6399 9.7885 H 33 H 10.6966 46.3598 8.1661 H 34 H 12.0243 47.4658 7.7921 H 35 H 13.0720 45.7721 6.3303 H 36 H 11.3650 45.9719 5.8494 H 37 H 11.8525 44.5613 6.8089 H 38 H 16.1061 43.2099 14.1215 H 39 H 19.5797 44.9394 15.7357 H 40 H 17.5120 46.8686 12.6369 H @BOND 1 1 2 1 2 1 4 2 3 1 6 1 4 2 3 2 5 2 8 1 6 3 5 1 7 3 7 1 8 4 5 1 9 5 13 1 10 8 9 2 11 8 10 1 12 10 11 1 13 11 12 1 14 13 14 2 15 13 17 1 16 14 15 1 17 15 16 2 18 15 23 1 19 16 18 1 20 17 18 2 21 18 19 1 22 19 20 1 23 19 21 1 24 19 22 1 25 23 24 1 26 23 25 1 27 23 26 1 28 6 27 1 29 6 28 1 30 6 29 1 31 7 30 1 32 7 31 1 33 7 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 12 37 1 39 14 38 1 40 16 39 1 41 17 40 1 @PROPERTY_DATA Total_Score | 5.4374 Crash | -1.3212 Polar | 1.1552 FragIndex | 1 FragRMSD | 0.363 @MOLECULE BindingDB_14790 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.3826 45.4774 11.6249 C 2 C 14.1609 45.5336 10.4675 C 3 N 14.1947 45.2251 12.6600 N 4 N 15.4180 45.0658 12.2515 N 5 C 11.9339 45.6897 11.7907 C 6 C 13.7307 45.9024 9.1693 C 7 O 14.6286 46.2516 8.2210 O 8 O 12.4101 46.0887 8.9219 O 9 C 11.7669 46.6345 7.7652 C 10 C 11.9888 45.8153 6.4808 C 11 C 16.4471 44.8842 13.1453 C 12 C 17.5974 45.6834 12.9487 C 13 C 18.6930 45.6120 13.8153 C 14 C 18.6830 44.7470 14.9317 C 15 C 17.5290 43.9550 15.1301 C 16 C 16.3943 43.9966 14.2725 C 17 O 15.3251 42.3675 15.5933 O 18 C 15.4576 45.2267 10.9002 C 19 C 16.6474 45.1154 10.0220 C 20 N 15.3378 43.1675 14.5593 N 21 O 14.3580 43.0567 13.8736 O 22 N 19.7553 44.6981 15.7807 N 23 O 19.7838 43.9632 16.7415 O 24 O 20.8106 45.4509 15.6175 O 25 H 11.6612 46.7011 11.4787 H 26 H 11.6512 45.5683 12.8346 H 27 H 11.3812 44.9678 11.1967 H 28 H 10.7000 46.6711 7.9815 H 29 H 12.1090 47.6587 7.6186 H 30 H 13.0361 45.8604 6.1876 H 31 H 11.3815 46.2187 5.6670 H 32 H 11.7083 44.7750 6.6450 H 33 H 17.6471 46.3327 12.1601 H 34 H 19.5040 46.2000 13.6167 H 35 H 17.5207 43.3207 15.9316 H 36 H 16.4382 44.4153 9.2088 H 37 H 17.5182 44.7534 10.5757 H 38 H 16.8824 46.0971 9.5969 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 18 2 6 3 4 1 7 4 11 1 8 4 18 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 22 am 19 15 16 2 20 16 20 am 21 17 20 1 22 18 19 1 23 20 21 2 24 22 23 2 25 22 24 1 26 5 25 1 27 5 26 1 28 5 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 10 32 1 34 12 33 1 35 13 34 1 36 15 35 1 37 19 36 1 38 19 37 1 39 19 38 1 @PROPERTY_DATA Total_Score | 4.8798 Crash | -1.3389 Polar | 1.1653 FragIndex | 1 FragRMSD | 0.334 @MOLECULE BindingDB_14791 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5243 45.1533 11.5974 C 2 C 14.2789 45.3903 10.4476 C 3 N 14.3785 44.8405 12.5809 N 4 N 15.6020 44.8443 12.1448 N 5 C 12.0698 45.2582 11.7957 C 6 C 13.8077 45.8675 9.2007 C 7 O 14.6675 46.3517 8.2744 O 8 O 12.4722 45.9722 8.9682 O 9 C 11.7853 46.5328 7.8408 C 10 C 12.0487 45.7741 6.5226 C 11 C 16.6486 44.6779 13.0175 C 12 C 16.5245 43.8316 14.1452 C 13 C 17.5666 43.7108 15.0834 C 14 C 18.7565 44.4468 14.9186 C 15 C 18.8975 45.2924 13.8008 C 16 C 17.8478 45.4192 12.8700 C 17 C 15.6038 45.1343 10.8192 C 18 C 16.7709 45.1400 9.9079 C 19 O 19.7783 44.2905 15.8165 O 20 C 19.8823 45.3173 16.8260 C 21 F 20.9036 44.9527 17.6713 F 22 F 20.2144 46.5463 16.2880 F 23 F 18.7396 45.4452 17.5925 F 24 H 11.7348 46.2774 11.5866 H 25 H 11.8063 45.0102 12.8222 H 26 H 11.5572 44.5663 11.1293 H 27 H 10.7163 46.4915 8.0587 H 28 H 12.0628 47.5864 7.7293 H 29 H 13.0917 45.8984 6.2190 H 30 H 11.4011 46.1641 5.7289 H 31 H 11.8352 44.7118 6.6592 H 32 H 15.6672 43.2948 14.2895 H 33 H 17.4543 43.0902 15.8854 H 34 H 19.7637 45.8236 13.6674 H 35 H 17.9569 46.0833 12.1010 H 36 H 16.5431 44.5778 9.0010 H 37 H 17.6482 44.6827 10.3668 H 38 H 17.0115 46.1680 9.6310 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 19 1 19 15 16 2 20 17 18 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 5 24 1 26 5 25 1 27 5 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 10 31 1 33 12 32 1 34 13 33 1 35 15 34 1 36 16 35 1 37 18 36 1 38 18 37 1 39 18 38 1 @PROPERTY_DATA Total_Score | 5.1261 Crash | -0.7574 Polar | 1.1530 FragIndex | 1 FragRMSD | 0.242 @MOLECULE BindingDB_14792 46 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.4599 45.2836 11.6123 C 2 C 14.2382 45.4616 10.4660 C 3 N 14.2838 44.9456 12.6093 N 4 N 15.5141 44.8830 12.1947 N 5 C 12.0063 45.4618 11.7959 C 6 C 13.7818 45.9044 9.2007 C 7 O 14.6628 46.3270 8.2630 O 8 O 12.4469 46.0394 8.9644 O 9 C 11.7666 46.5851 7.8324 C 10 C 12.0209 45.8186 6.5193 C 11 C 16.5372 44.6046 13.0737 C 12 C 16.3202 43.7437 14.1690 C 13 C 17.3569 43.4240 15.0618 C 14 C 18.6636 43.9593 14.9209 C 15 C 18.8445 44.8931 13.8647 C 16 C 17.8087 45.2087 12.9639 C 17 C 15.5472 45.1572 10.8632 C 18 C 16.7309 45.0861 9.9653 C 19 C 19.7744 43.5210 15.8654 C 20 C 19.3992 43.8911 17.3372 C 21 C 19.9704 41.9691 15.7543 C 22 C 21.1767 44.1686 15.5714 C 23 H 11.7224 46.4872 11.5573 H 24 H 11.7173 45.2569 12.8261 H 25 H 11.4621 44.7789 11.1450 H 26 H 10.7005 46.5515 8.0478 H 27 H 12.0507 47.6308 7.7074 H 28 H 13.0718 45.8895 6.2340 H 29 H 11.4131 46.2420 5.7155 H 30 H 11.7572 44.7630 6.6381 H 31 H 15.4011 43.3165 14.3108 H 32 H 17.1404 42.7713 15.8148 H 33 H 19.7390 45.3628 13.7255 H 34 H 17.9897 45.8918 12.2244 H 35 H 16.4914 44.5005 9.0757 H 36 H 17.5854 44.6175 10.4559 H 37 H 17.0108 46.0921 9.6545 H 38 H 19.2392 44.9682 17.4314 H 39 H 20.1961 43.6023 18.0281 H 40 H 18.4883 43.3821 17.6594 H 41 H 19.0785 41.4243 16.0753 H 42 H 20.7969 41.6298 16.3849 H 43 H 20.1878 41.6816 14.7214 H 44 H 21.5053 43.9396 14.5546 H 45 H 21.9386 43.7914 16.2588 H 46 H 21.1371 45.2548 15.6884 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 19 1 19 15 16 2 20 17 18 1 21 19 20 1 22 19 21 1 23 19 22 1 24 5 23 1 25 5 24 1 26 5 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 18 36 1 38 18 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 @PROPERTY_DATA Total_Score | 5.3913 Crash | -0.8812 Polar | 1.1637 FragIndex | 1 FragRMSD | 0.373 @MOLECULE BindingDB_14793 39 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.4319 44.4851 11.7611 C 2 C 14.0713 44.8509 10.5644 C 3 N 14.3610 44.5021 12.7231 N 4 N 15.5239 44.8175 12.2400 N 5 C 12.0154 44.1771 12.0195 C 6 C 13.4633 44.9904 9.2970 C 7 O 12.3848 44.2160 8.9766 O 8 O 13.9102 45.9490 8.4183 O 9 C 13.4774 46.2702 7.0879 C 10 C 11.9534 46.2159 6.8043 C 11 C 16.6213 44.8829 13.0642 C 12 C 17.6564 45.8436 12.9023 C 13 C 18.7503 45.9036 13.8178 C 14 C 18.8485 44.9748 14.8771 C 15 C 17.8355 44.0065 15.0404 C 16 C 16.7306 43.9866 14.1613 C 17 C 15.4149 45.0115 10.9071 C 18 C 16.5362 45.2465 9.9737 C 19 S 20.2049 44.9671 15.9572 S 20 O 19.6663 45.4055 17.3964 O 21 O 20.8062 43.4991 16.1216 O 22 N 21.4684 46.0233 15.6052 N 23 H 11.3957 45.0061 11.6888 H 24 H 11.8210 44.0124 13.0739 H 25 H 11.7225 43.2809 11.4795 H 26 H 13.8142 47.2948 6.9145 H 27 H 13.9880 45.6292 6.3701 H 28 H 11.4977 45.2419 7.0165 H 29 H 11.7764 46.3534 5.7266 H 30 H 11.4080 46.9949 7.3571 H 31 H 17.5917 46.5081 12.1250 H 32 H 19.4619 46.6248 13.7124 H 33 H 17.8731 43.3220 15.7861 H 34 H 15.9984 43.2876 14.3122 H 35 H 16.4504 44.5717 9.1300 H 36 H 17.5133 45.0962 10.4200 H 37 H 16.4945 46.2639 9.6031 H 38 H 22.1035 46.2496 16.3091 H 39 H 21.6774 46.2341 14.6741 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 19 1 19 15 16 2 20 17 18 1 21 19 20 2 22 19 21 2 23 19 22 am 24 5 23 1 25 5 24 1 26 5 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 18 36 1 38 18 37 1 39 22 38 1 40 22 39 1 @PROPERTY_DATA Total_Score | 4.7874 Crash | -1.0289 Polar | 0.0550 FragIndex | 1 FragRMSD | 1.110 @MOLECULE BindingDB_14794 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5427 45.1118 11.5516 C 2 C 14.2903 45.3823 10.4030 C 3 N 14.4052 44.8724 12.5487 N 4 N 15.6312 44.9455 12.1244 N 5 C 12.0817 45.1202 11.7472 C 6 C 13.7956 45.8205 9.1500 C 7 O 14.6476 46.2687 8.1971 O 8 O 12.4576 45.9665 8.9553 O 9 C 11.7686 46.5292 7.8331 C 10 C 12.0267 45.7727 6.5162 C 11 C 16.6847 44.8648 13.0052 C 12 C 16.6651 43.9306 14.0664 C 13 C 17.7124 43.8732 15.0033 C 14 C 18.7926 44.7704 14.9269 C 15 C 18.8156 45.7166 13.8787 C 16 C 17.7647 45.7782 12.9495 C 17 C 15.6243 45.2043 10.7911 C 18 C 16.7884 45.2390 9.8745 C 19 O 19.8084 44.6167 15.8372 O 20 C 20.0142 45.7030 16.7640 C 21 H 11.6893 46.1159 11.5309 H 22 H 11.8289 44.8597 12.7780 H 23 H 11.6156 44.3928 11.0794 H 24 H 10.7029 46.4890 8.0574 H 25 H 12.0489 47.5792 7.7246 H 26 H 13.0689 45.8714 6.2188 H 27 H 11.4001 46.1889 5.7253 H 28 H 11.7885 44.7169 6.6403 H 29 H 15.8867 43.2748 14.1624 H 30 H 17.6832 43.1698 15.7466 H 31 H 19.5963 46.3694 13.7862 H 32 H 17.7903 46.5070 12.2330 H 33 H 16.6022 44.5940 9.0125 H 34 H 17.6934 44.8717 10.3568 H 35 H 16.9534 46.2565 9.5265 H 36 H 20.4840 46.5563 16.2648 H 37 H 20.6953 45.3570 17.5400 H 38 H 19.0796 46.0262 17.2408 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 19 1 19 15 16 2 20 17 18 1 21 19 20 1 22 5 21 1 23 5 22 1 24 5 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 10 28 1 30 12 29 1 31 13 30 1 32 15 31 1 33 16 32 1 34 18 33 1 35 18 34 1 36 18 35 1 37 20 36 1 38 20 37 1 39 20 38 1 @PROPERTY_DATA Total_Score | 5.0965 Crash | -0.6966 Polar | 1.1424 FragIndex | 1 FragRMSD | 0.237 @MOLECULE BindingDB_14795 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5298 45.1244 11.5996 C 2 C 14.2812 45.3549 10.4454 C 3 N 14.3836 44.8331 12.5912 N 4 N 15.6072 44.8398 12.1564 N 5 C 12.0749 45.2335 11.8091 C 6 C 13.7977 45.8103 9.1942 C 7 O 14.6567 46.2538 8.2488 O 8 O 12.4621 45.9504 8.9866 O 9 C 11.7731 46.5076 7.8599 C 10 C 12.0502 45.7674 6.5359 C 11 C 16.6654 44.6979 13.0206 C 12 C 17.8264 45.4955 12.8884 C 13 C 18.8881 45.3871 13.8048 C 14 C 18.8224 44.4925 14.9019 C 15 C 17.6439 43.7153 15.0440 C 16 C 16.5831 43.8221 14.1262 C 17 C 15.6077 45.1130 10.8265 C 18 C 16.7825 45.1232 9.9239 C 19 N 19.8523 44.3944 15.7929 N 20 O 19.8227 43.6518 16.7416 O 21 O 20.9417 45.1117 15.6844 O 22 H 11.7456 46.2518 11.5959 H 23 H 11.8135 44.9952 12.8424 H 24 H 11.5517 44.5382 11.1512 H 25 H 10.7055 46.4517 8.0755 H 26 H 12.0401 47.5622 7.7577 H 27 H 13.0911 45.9001 6.2370 H 28 H 11.4086 46.1672 5.7471 H 29 H 11.8445 44.7008 6.6512 H 30 H 17.8983 46.1784 12.1278 H 31 H 19.7093 45.9814 13.6653 H 32 H 17.5431 43.0630 15.8259 H 33 H 15.7459 43.2501 14.2676 H 34 H 16.5769 44.5325 9.0307 H 35 H 17.6628 44.6957 10.4078 H 36 H 17.0039 46.1477 9.6263 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 19 am 19 15 16 2 20 17 18 1 21 19 20 2 22 19 21 1 23 5 22 1 24 5 23 1 25 5 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 10 29 1 31 12 30 1 32 13 31 1 33 15 32 1 34 16 33 1 35 18 34 1 36 18 35 1 37 18 36 1 @PROPERTY_DATA Total_Score | 5.0548 Crash | -0.7042 Polar | 1.1574 FragIndex | 1 FragRMSD | 0.184 @MOLECULE BindingDB_14796 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.3183 44.5571 11.4607 C 2 C 14.1703 45.2447 10.5944 C 3 N 14.0020 44.2913 12.5797 N 4 N 15.2183 44.7391 12.5005 N 5 C 11.9099 44.1529 11.2815 C 6 C 13.8046 45.7865 9.3333 C 7 O 14.7262 46.3061 8.4883 O 8 O 12.4895 45.9238 9.0188 O 9 C 11.8820 46.5391 7.8738 C 10 C 12.1348 45.7745 6.5588 C 11 C 16.0724 44.6000 13.5729 C 12 C 15.6053 44.8667 14.8856 C 13 C 16.4237 44.6492 16.0113 C 14 C 17.7153 44.1248 15.8510 C 15 C 18.2030 43.8709 14.5565 C 16 C 17.3923 44.1178 13.4315 C 17 C 15.3952 45.3124 11.2814 C 18 C 16.6482 45.9368 10.8040 C 19 N 18.4917 43.8836 16.9244 N 20 H 11.2770 45.0384 11.1937 H 21 H 11.5643 43.5656 12.1355 H 22 H 11.8113 43.5444 10.3809 H 23 H 10.8074 46.5767 8.0559 H 24 H 12.2380 47.5644 7.7750 H 25 H 13.1975 45.7590 6.3278 H 26 H 11.6019 46.2610 5.7378 H 27 H 11.7757 44.7518 6.6523 H 28 H 14.6647 45.2387 15.0297 H 29 H 16.0587 44.8513 16.9467 H 30 H 19.1460 43.4985 14.4248 H 31 H 17.7842 43.9393 12.5072 H 32 H 16.4614 46.7452 10.1030 H 33 H 17.2507 45.1664 10.3177 H 34 H 17.2040 46.3815 11.6328 H 35 H 19.3916 43.5370 16.8074 H 36 H 18.1720 44.0997 17.8138 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 19 1 19 15 16 2 20 17 18 1 21 5 20 1 22 5 21 1 23 5 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 12 28 1 30 13 29 1 31 15 30 1 32 16 31 1 33 18 32 1 34 18 33 1 35 18 34 1 36 19 35 1 37 19 36 1 @PROPERTY_DATA Total_Score | 5.1782 Crash | -0.4849 Polar | 1.1578 FragIndex | 1 FragRMSD | 0.567 @MOLECULE BindingDB_14797 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.3860 45.3043 11.6466 C 2 C 14.1785 45.4467 10.5074 C 3 N 14.2033 45.0474 12.6759 N 4 N 15.4389 44.9787 12.2865 N 5 C 11.9261 45.4350 11.8137 C 6 C 13.7428 45.8527 9.2193 C 7 O 14.6487 46.2437 8.2915 O 8 O 12.4173 46.0053 8.9656 O 9 C 11.7799 46.5560 7.8057 C 10 C 12.0450 45.7615 6.5083 C 11 C 16.4691 44.8226 13.1903 C 12 C 17.6567 45.5773 13.0048 C 13 C 18.7332 45.4698 13.9037 C 14 C 18.6442 44.6157 15.0114 C 15 C 17.4660 43.8829 15.2350 C 16 C 16.3740 43.9881 14.3446 C 17 C 15.4853 45.1851 10.9440 C 18 C 16.6802 45.1172 10.0729 C 19 Cl 14.9972 43.0574 14.7226 Cl 20 H 11.6099 46.4469 11.5478 H 21 H 11.6403 45.2412 12.8496 H 22 H 11.4189 44.7099 11.1728 H 23 H 10.7073 46.5668 8.0046 H 24 H 12.1064 47.5891 7.6767 H 25 H 13.0938 45.8411 6.2197 H 26 H 11.4349 46.1686 5.7022 H 27 H 11.7936 44.7104 6.6532 H 28 H 17.7476 46.1958 12.1952 H 29 H 19.5821 46.0170 13.7435 H 30 H 19.4342 44.5351 15.6571 H 31 H 17.4125 43.2628 16.0500 H 32 H 16.5026 44.4238 9.2532 H 33 H 17.5587 44.7821 10.6314 H 34 H 16.8892 46.1004 9.6599 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 15 16 2 19 16 19 1 20 17 18 1 21 5 20 1 22 5 21 1 23 5 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 18 32 1 34 18 33 1 35 18 34 1 @PROPERTY_DATA Total_Score | 5.0682 Crash | -1.0527 Polar | 1.1720 FragIndex | 1 FragRMSD | 0.297 @MOLECULE BindingDB_14798 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5485 44.6582 11.4565 C 2 C 14.1971 45.4676 10.5277 C 3 N 14.4298 44.3726 12.4288 N 4 N 15.5715 44.9516 12.2022 N 5 C 12.1781 44.1197 11.4137 C 6 C 13.7050 45.9428 9.2927 C 7 O 14.5767 46.2613 8.3105 O 8 O 12.3681 46.0425 9.0728 O 9 C 11.6987 46.5162 7.8974 C 10 C 12.0913 45.7625 6.6123 C 11 C 16.6714 44.7521 13.0073 C 12 C 17.9735 44.6319 12.4574 C 13 C 19.0865 44.4167 13.2845 C 14 C 18.9163 44.2941 14.6755 C 15 C 17.6340 44.3926 15.2694 C 16 C 16.5250 44.6178 14.4114 C 17 C 15.4672 45.6879 11.0681 C 18 C 16.4500 46.6622 10.5439 C 19 N 17.4840 44.2822 16.6243 N 20 O 16.4183 44.4037 17.1774 O 21 O 18.4923 44.0661 17.4282 O 22 H 11.4553 44.9364 11.4423 H 23 H 11.9965 43.4628 12.2653 H 24 H 12.0381 43.5466 10.4962 H 25 H 10.6301 46.3857 8.0582 H 26 H 11.8920 47.5840 7.7760 H 27 H 13.1544 45.8820 6.4053 H 28 H 11.5313 46.1609 5.7630 H 29 H 11.8670 44.6989 6.7197 H 30 H 18.1218 44.7103 11.4406 H 31 H 20.0179 44.3412 12.8691 H 32 H 19.7453 44.1316 15.2466 H 33 H 15.5880 44.6970 14.8153 H 34 H 16.8617 46.2897 9.6038 H 35 H 17.2617 46.8132 11.2582 H 36 H 15.9677 47.6290 10.3747 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 15 16 2 19 15 19 am 20 17 18 1 21 19 20 2 22 19 21 1 23 5 22 1 24 5 23 1 25 5 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 10 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 16 33 1 35 18 34 1 36 18 35 1 37 18 36 1 @PROPERTY_DATA Total_Score | 4.6622 Crash | -0.9164 Polar | 1.1405 FragIndex | 1 FragRMSD | 0.544