@MOLECULE BindingDB_31838 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.6379 30.2728 -7.9942 C 2 C -5.6232 30.2619 -9.4048 C 3 C -4.7420 31.1330 -10.0655 C 4 C -3.9668 31.9968 -7.9901 C 5 N -4.8098 31.1422 -7.3553 N 6 N -3.9510 31.9692 -9.3465 N 7 N -6.4932 29.4532 -7.3332 N 8 C -6.6775 29.3240 -5.9831 C 9 C -5.9206 29.3235 -3.6496 C 10 C -5.6475 29.4537 -5.0240 C 11 C -7.9716 28.9772 -5.5337 C 12 C -8.2500 28.8464 -4.1595 C 13 C -7.2347 29.0363 -3.1885 C 14 N -3.1173 32.8575 -7.3783 N 15 C -2.8524 33.0860 -6.0502 C 16 C -3.0196 32.6617 -3.6347 C 17 C -3.3999 32.3660 -4.9587 C 18 C -1.9750 34.1608 -5.7645 C 19 C -1.6010 34.4678 -4.4434 C 20 C -2.1128 33.7086 -3.3746 C 21 O -1.7418 34.0113 -2.1051 O 22 F -6.3897 29.4618 -10.1018 F 23 C -7.5115 28.9057 -1.8265 C 24 O -6.5911 28.6996 -1.0440 O 25 N -8.7443 29.0977 -1.3678 N 26 C -9.2093 28.9698 -0.0878 C 27 C -10.7404 29.7927 1.6381 C 28 C -10.1980 29.8781 0.3440 C 29 C -8.8005 27.9448 0.7997 C 30 C -10.3102 28.7859 2.5324 C 31 C -9.3416 27.8552 2.0965 C 32 C -10.8710 28.7347 3.9023 C 33 H -4.6932 31.1501 -11.0860 H 34 H -7.1167 28.9565 -7.8898 H 35 H -5.1484 29.4404 -2.9859 H 36 H -4.6788 29.6177 -5.3151 H 37 H -8.7322 28.8393 -6.2055 H 38 H -9.2041 28.5912 -3.8829 H 39 H -2.5727 33.3795 -7.9919 H 40 H -3.4193 32.1215 -2.8590 H 41 H -4.0992 31.6433 -5.0989 H 42 H -1.5992 34.7435 -6.5193 H 43 H -0.9538 35.2393 -4.2603 H 44 H -1.6838 33.1486 -1.6311 H 45 H -9.3841 29.4349 -2.0105 H 46 H -11.4571 30.4604 1.9195 H 47 H -10.5145 30.6288 -0.2793 H 48 H -8.1217 27.2454 0.5017 H 49 H -9.0276 27.1044 2.7113 H 50 H -10.5835 29.6429 4.4360 H 51 H -10.5051 27.8759 4.4669 H 52 H -11.9629 28.6793 3.8616 H @BOND 1 1 2 2 2 1 5 1 3 1 7 1 4 2 3 1 5 2 22 1 6 3 6 2 7 4 5 2 8 4 6 1 9 4 14 1 10 7 8 1 11 8 10 2 12 8 11 1 13 9 10 1 14 9 13 2 15 11 12 2 16 12 13 1 17 13 23 1 18 14 15 1 19 15 17 2 20 15 18 1 21 16 17 1 22 16 20 2 23 18 19 2 24 19 20 1 25 20 21 1 26 23 24 2 27 23 25 am 28 25 26 1 29 26 28 2 30 26 29 1 31 27 28 1 32 27 30 2 33 29 31 2 34 30 31 1 35 30 32 1 36 3 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 21 44 1 48 25 45 1 49 27 46 1 50 28 47 1 51 29 48 1 52 31 49 1 53 32 50 1 54 32 51 1 55 32 52 1 @PROPERTY_DATA Total_Score | 5.3980 Crash | -0.8246 Polar | 1.1435 FragIndex | 1 FragRMSD | 0.585 @MOLECULE BindingDB_31841 50 53 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.3450 30.7511 -7.1186 C 2 C -5.5695 30.4979 -8.4951 C 3 C -4.7961 31.2178 -9.4339 C 4 C -3.6248 32.3208 -7.6906 C 5 N -4.3913 31.6537 -6.8019 N 6 N -3.8550 32.1050 -9.0115 N 7 N -5.9571 30.2833 -6.0102 N 8 C -7.0188 29.4650 -5.8992 C 9 C -9.2369 29.0776 -4.9400 C 10 C -8.0797 29.8698 -5.0640 C 11 C -7.0843 28.2125 -6.5328 C 12 C -8.2445 27.4115 -6.3973 C 13 C -9.3693 27.8493 -5.6459 C 14 N -2.6531 33.1799 -7.2926 N 15 C -2.1969 33.4598 -6.0210 C 16 C -1.9433 33.0338 -3.6015 C 17 C -2.5008 32.7125 -4.8530 C 18 C -1.2900 34.5419 -5.8782 C 19 C -0.7252 34.8680 -4.6277 C 20 C -1.0488 34.1118 -3.4841 C 21 O -0.4462 34.3430 -2.2893 O 22 F -6.4602 29.6340 -8.9148 F 23 C -10.5625 27.1089 -5.6437 C 24 O -10.6143 26.0687 -6.2935 O 25 N -11.6529 27.5177 -4.9885 N 26 C -12.8973 26.9457 -4.9734 C 27 C -14.8060 26.1778 -3.6488 C 28 C -13.5548 26.8113 -3.7311 C 29 C -13.5616 26.5049 -6.1473 C 30 C -14.8217 25.8900 -6.0669 C 31 C -15.4395 25.7054 -4.8142 C 32 O -16.6514 25.1053 -4.7099 O 33 H -4.9299 31.0905 -10.4379 H 34 H -5.6803 30.6983 -5.1784 H 35 H -9.9851 29.4334 -4.3459 H 36 H -8.0296 30.7676 -4.5734 H 37 H -6.2906 27.8375 -7.0299 H 38 H -8.2610 26.5136 -6.8857 H 39 H -2.2209 33.6818 -8.0013 H 40 H -2.1616 32.4560 -2.7845 H 41 H -3.0851 31.8816 -4.8926 H 42 H -1.0233 35.1008 -6.6986 H 43 H -0.0611 35.6441 -4.5555 H 44 H -0.5236 35.3081 -2.1272 H 45 H -11.5347 28.2739 -4.3896 H 46 H -15.2536 26.0551 -2.7407 H 47 H -13.1096 27.1493 -2.8697 H 48 H -13.1326 26.6303 -7.0642 H 49 H -15.2780 25.5591 -6.9217 H 50 H -16.7736 24.5636 -5.5249 H @BOND 1 1 2 2 2 1 5 1 3 1 7 1 4 2 3 1 5 2 22 1 6 3 6 2 7 4 5 2 8 4 6 1 9 4 14 1 10 7 8 1 11 8 10 2 12 8 11 1 13 9 10 1 14 9 13 2 15 11 12 2 16 12 13 1 17 13 23 1 18 14 15 1 19 15 17 2 20 15 18 1 21 16 17 1 22 16 20 2 23 18 19 2 24 19 20 1 25 20 21 1 26 23 24 2 27 23 25 am 28 25 26 1 29 26 28 2 30 26 29 1 31 27 28 1 32 27 31 2 33 29 30 2 34 30 31 1 35 31 32 1 36 3 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 21 44 1 48 25 45 1 49 27 46 1 50 28 47 1 51 29 48 1 52 30 49 1 53 32 50 1 @PROPERTY_DATA Total_Score | 6.2367 Crash | -4.1750 Polar | 4.7743 FragIndex | 1 FragRMSD | 1.438 @MOLECULE BindingDB_31843 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.2317 41.6069 -0.3721 C 2 C 2.0259 42.7001 0.0334 C 3 C 1.3945 43.7814 0.6730 C 4 C -0.7035 42.6867 0.5262 C 5 N -0.1054 41.6376 -0.1054 N 6 N 0.0635 43.7397 0.9094 N 7 N 1.8526 40.5419 -0.9402 N 8 C 1.3083 39.3889 -1.4196 C 9 C 1.5784 36.9814 -1.7565 C 10 C 2.0691 38.2109 -1.2788 C 11 C 0.0843 39.3268 -2.1161 C 12 C -0.3945 38.1008 -2.6148 C 13 C 0.3378 36.8959 -2.4362 C 14 N -2.0073 42.7246 0.8875 N 15 C -2.9617 41.7769 0.6630 C 16 C -4.8717 40.5218 1.5401 C 17 C -3.8687 41.4940 1.7076 C 18 C -3.1372 41.1357 -0.5826 C 19 C -4.1440 40.1695 -0.7566 C 20 C -4.9995 39.8431 0.3146 C 21 O -5.9481 38.8843 0.1774 O 22 F 3.3183 42.7370 -0.1719 F 23 C -0.1710 35.6693 -2.8566 C 24 O 0.2250 34.6435 -2.2935 O 25 N -0.9821 35.5603 -3.9069 N 26 C -1.6418 34.4480 -4.3601 C 27 C -2.4803 33.1776 -6.2810 C 28 C -1.8222 34.3096 -5.7544 C 29 C -2.2166 33.4772 -3.5029 C 30 C -2.8774 32.3508 -4.0259 C 31 C -3.0059 32.2010 -5.4179 C 32 F -3.3875 31.4574 -3.2217 F 33 H 1.9341 44.5904 0.9810 H 34 H 2.8243 40.5661 -0.9210 H 35 H 2.1530 36.1459 -1.6143 H 36 H 2.9723 38.2357 -0.8045 H 37 H -0.4558 40.1770 -2.2855 H 38 H -1.2986 38.0936 -3.0957 H 39 H -2.2619 43.4635 1.4709 H 40 H -5.5069 40.3067 2.3134 H 41 H -3.7757 41.9653 2.6094 H 42 H -2.5483 41.3814 -1.3790 H 43 H -4.2671 39.7152 -1.6649 H 44 H -5.4609 38.0704 -0.0773 H 45 H -1.0848 36.3725 -4.4446 H 46 H -2.5874 33.0728 -7.2945 H 47 H -1.4509 35.0092 -6.3969 H 48 H -2.1715 33.5913 -2.4920 H 49 H -3.4889 31.3814 -5.8066 H @BOND 1 1 2 2 2 1 5 1 3 1 7 1 4 2 3 1 5 2 22 1 6 3 6 2 7 4 5 2 8 4 6 1 9 4 14 1 10 7 8 1 11 8 10 2 12 8 11 1 13 9 10 1 14 9 13 2 15 11 12 2 16 12 13 1 17 13 23 1 18 14 15 1 19 15 17 2 20 15 18 1 21 16 17 1 22 16 20 2 23 18 19 2 24 19 20 1 25 20 21 1 26 23 24 2 27 23 25 am 28 25 26 1 29 26 28 2 30 26 29 1 31 27 28 1 32 27 31 2 33 29 30 2 34 30 31 1 35 30 32 1 36 3 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 21 44 1 48 25 45 1 49 27 46 1 50 28 47 1 51 29 48 1 52 31 49 1 @PROPERTY_DATA Total_Score | 3.7825 Crash | -0.3440 Polar | 2.2212 FragIndex | 1 FragRMSD | 0.561 @MOLECULE BindingDB_31849 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.7840 30.4108 -7.8904 C 2 C -5.7734 30.3686 -9.3020 C 3 C -4.8595 31.2017 -9.9962 C 4 C -3.9811 31.9972 -7.9442 C 5 N -4.8647 31.2028 -7.2743 N 6 N -3.9864 31.9866 -9.3019 N 7 F -6.5853 29.6004 -9.9869 F 8 N -6.6319 29.6090 -7.1892 N 9 C -6.7670 29.4470 -5.8367 C 10 C -7.3061 27.8480 -4.0145 C 11 C -7.1734 28.1598 -5.3965 C 12 C -6.6188 30.4555 -4.8689 C 13 C -6.7667 30.1754 -3.5037 C 14 C -7.1010 28.8752 -3.0729 C 15 N -3.0486 32.7510 -7.3153 N 16 C -2.8929 32.9684 -5.9769 C 17 C -2.1129 34.5315 -4.2327 C 18 C -2.2518 34.1701 -5.6021 C 19 C -3.4031 32.1412 -4.9567 C 20 C -3.2632 32.4735 -3.5974 C 21 C -2.6031 33.6610 -3.2375 C 22 C -1.4266 35.7882 -3.8559 C 23 C -7.6728 26.4754 -3.5723 C 24 H -4.8318 31.1909 -11.0097 H 25 H -7.1369 28.9840 -7.7395 H 26 H -7.3766 27.4264 -6.0889 H 27 H -6.4321 31.4259 -5.1486 H 28 H -6.6558 30.9131 -2.8104 H 29 H -7.1890 28.6881 -2.0736 H 30 H -2.3771 33.1591 -7.8958 H 31 H -1.8544 34.7873 -6.3145 H 32 H -3.8986 31.2925 -5.1936 H 33 H -3.6501 31.8683 -2.8761 H 34 H -2.5045 33.8912 -2.2369 H 35 H -0.4170 35.7691 -4.2937 H 36 H -1.3461 35.9041 -2.7663 H 37 H -1.9900 36.6428 -4.2622 H 38 H -8.6064 26.1652 -4.0658 H 39 H -7.8270 26.4094 -2.4876 H 40 H -6.8709 25.7742 -3.8451 H @BOND 1 1 2 2 2 1 5 1 3 1 8 1 4 2 3 1 5 2 7 1 6 3 6 2 7 4 5 2 8 4 6 1 9 4 15 1 10 8 9 1 11 9 11 2 12 9 12 1 13 10 11 1 14 10 14 2 15 10 23 1 16 12 13 2 17 13 14 1 18 15 16 1 19 16 18 2 20 16 19 1 21 17 18 1 22 17 21 2 23 17 22 1 24 19 20 2 25 20 21 1 26 3 24 1 27 8 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 18 31 1 34 19 32 1 35 20 33 1 36 21 34 1 37 22 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 @PROPERTY_DATA Total_Score | 6.1010 Crash | -0.7667 Polar | 1.1367 FragIndex | 1 FragRMSD | 0.264 @MOLECULE BindingDB_31867 38 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.8232 30.4765 -7.8567 C 2 C -5.8676 30.4296 -9.2647 C 3 C -5.0083 31.2664 -9.9967 C 4 C -4.0868 32.1275 -7.9834 C 5 N -4.9182 31.3146 -7.2844 N 6 N -4.1457 32.0937 -9.3349 N 7 N -6.6120 29.6536 -7.1261 N 8 C -6.7008 29.4953 -5.7699 C 9 C -7.1595 27.9275 -3.9104 C 10 C -7.0476 28.2098 -5.2963 C 11 C -6.5155 30.5262 -4.8125 C 12 C -6.6342 30.2702 -3.4344 C 13 C -6.9499 28.9735 -2.9912 C 14 N -3.1765 32.9557 -7.3986 N 15 C -2.7851 33.0168 -6.0993 C 16 C -2.7699 32.2644 -3.7608 C 17 C -3.2054 32.1203 -5.0799 C 18 C -1.8795 34.0542 -5.7430 C 19 C -1.4424 34.2008 -4.4181 C 20 C -1.8900 33.3150 -3.4027 C 21 O -1.4537 33.4264 -2.1435 O 22 F -6.6509 29.5959 -9.9050 F 23 C -7.4798 26.5556 -3.4718 C 24 H -4.9897 31.2441 -11.0186 H 25 H -7.1240 29.0101 -7.6421 H 26 H -7.2105 27.4538 -5.9695 H 27 H -6.3202 31.4837 -5.1090 H 28 H -6.4984 31.0210 -2.7596 H 29 H -7.0190 28.8019 -1.9811 H 30 H -2.7225 33.5738 -8.0033 H 31 H -3.0891 31.6073 -3.0433 H 32 H -3.8192 31.3345 -5.2895 H 33 H -1.5025 34.6700 -6.4581 H 34 H -0.7986 34.9664 -4.1691 H 35 H -2.2735 33.5558 -1.6073 H 36 H -8.4509 26.2540 -3.8727 H 37 H -7.5226 26.4752 -2.3817 H 38 H -6.7133 25.8663 -3.8324 H @BOND 1 1 2 2 2 1 5 1 3 1 7 1 4 2 3 1 5 2 22 1 6 3 6 2 7 4 5 2 8 4 6 1 9 4 14 1 10 7 8 1 11 8 10 2 12 8 11 1 13 9 10 1 14 9 13 2 15 9 23 1 16 11 12 2 17 12 13 1 18 14 15 1 19 15 17 2 20 15 18 1 21 16 17 1 22 16 20 2 23 18 19 2 24 19 20 1 25 20 21 1 26 3 24 1 27 7 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 19 34 1 37 21 35 1 38 23 36 1 39 23 37 1 40 23 38 1 @PROPERTY_DATA Total_Score | 5.5438 Crash | -1.0180 Polar | 1.9110 FragIndex | 1 FragRMSD | 0.282 @MOLECULE BindingDB_31878 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.6623 30.4815 -7.8019 C 2 C -5.7905 30.4211 -9.2092 C 3 C -4.9166 31.2005 -9.9897 C 4 C -3.8613 32.0459 -8.0260 C 5 N -4.6921 31.2908 -7.2623 N 6 N -3.9910 31.9834 -9.3787 N 7 N -6.5341 29.7902 -7.0253 N 8 C -6.5535 29.7306 -5.6659 C 9 C -7.8742 29.8019 -3.6038 C 10 C -7.7929 29.8694 -5.0080 C 11 C -5.4085 29.4895 -4.8777 C 12 C -5.4888 29.4493 -3.4727 C 13 C -6.7274 29.5845 -2.7914 C 14 N -2.9259 32.8845 -7.5229 N 15 C -2.5495 33.1267 -6.2271 C 16 C -2.3971 32.5268 -3.8442 C 17 C -2.8855 32.2762 -5.1461 C 18 C -1.7250 34.2420 -5.9667 C 19 C -1.2552 34.5165 -4.6691 C 20 C -1.5811 33.6510 -3.6087 C 21 O -1.1063 33.8933 -2.3640 O 22 F -6.6893 29.6703 -9.7991 F 23 C -6.8410 29.4965 -1.3897 C 24 O -7.9651 29.4373 -0.9047 O 25 N -5.7833 29.3970 -0.5795 N 26 C -5.7382 29.3250 0.7942 C 27 C -4.4751 28.6153 2.7776 C 28 C -4.6023 28.7227 1.3803 C 29 C -6.7239 29.8634 1.6617 C 30 C -5.4776 29.1300 3.6177 C 31 C -6.6105 29.7679 3.0673 C 32 C -7.6664 30.3448 3.9298 C 33 H -4.9792 31.1923 -11.0145 H 34 H -7.2853 29.3723 -7.4813 H 35 H -8.8003 29.9224 -3.1783 H 36 H -8.6481 30.0285 -5.5463 H 37 H -4.5059 29.3226 -5.3294 H 38 H -4.6184 29.3092 -2.9533 H 39 H -2.4551 33.4172 -8.1927 H 40 H -2.6214 31.8828 -3.0817 H 41 H -3.4585 31.4487 -5.3079 H 42 H -1.4511 34.8660 -6.7308 H 43 H -0.6669 35.3364 -4.5025 H 44 H -1.7519 34.5211 -1.9744 H 45 H -4.9234 29.3179 -1.0206 H 46 H -3.6509 28.1635 3.1838 H 47 H -3.8546 28.3463 0.7921 H 48 H -7.5246 30.3631 1.2724 H 49 H -5.3674 29.0445 4.6312 H 50 H -7.7521 31.4150 3.7356 H 51 H -7.4539 30.2067 4.9913 H 52 H -8.6219 29.8668 3.7082 H @BOND 1 1 2 2 2 1 5 1 3 1 7 1 4 2 3 1 5 2 22 1 6 3 6 2 7 4 5 2 8 4 6 1 9 4 14 1 10 7 8 1 11 8 10 2 12 8 11 1 13 9 10 1 14 9 13 2 15 11 12 2 16 12 13 1 17 13 23 1 18 14 15 1 19 15 17 2 20 15 18 1 21 16 17 1 22 16 20 2 23 18 19 2 24 19 20 1 25 20 21 1 26 23 24 2 27 23 25 am 28 25 26 1 29 26 28 2 30 26 29 1 31 27 28 1 32 27 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 3 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 21 44 1 48 25 45 1 49 27 46 1 50 28 47 1 51 29 48 1 52 30 49 1 53 32 50 1 54 32 51 1 55 32 52 1 @PROPERTY_DATA Total_Score | 7.2924 Crash | -1.0126 Polar | 2.7619 FragIndex | 1 FragRMSD | 0.876 @MOLECULE BindingDB_92809 37 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.6955 30.3755 -9.3645 C 2 C -4.7467 31.1701 -10.0276 C 3 N -3.9050 31.9505 -9.3038 N 4 C -3.9366 32.0045 -7.9458 C 5 N -4.8593 31.2372 -7.3092 N 6 C -5.7347 30.4193 -7.9552 C 7 N -6.6600 29.6772 -7.2988 N 8 N -3.0364 32.8109 -7.3330 N 9 C -2.8103 33.0660 -6.0030 C 10 C -2.0522 34.2275 -5.6943 C 11 C -3.2882 32.2790 -4.9234 C 12 C -3.0184 32.6401 -3.5899 C 13 C -2.2690 33.7957 -3.3000 C 14 C -1.7814 34.5836 -4.3568 C 15 C -6.8582 29.5953 -5.9465 C 16 C -8.1735 29.6453 -5.3991 C 17 C -5.7527 29.4042 -5.0858 C 18 C -5.9155 29.3376 -3.6966 C 19 C -7.1994 29.4337 -3.1492 C 20 C -8.3163 29.5782 -3.9886 C 21 C -9.3809 29.8046 -6.2746 C 22 F -10.5878 29.8030 -5.6183 F 23 F -9.3012 31.0016 -6.9430 F 24 F -9.4628 28.7803 -7.1935 F 25 H -6.3326 29.7771 -9.8991 H 26 H -4.6763 31.1518 -11.0457 H 27 H -7.3065 29.2198 -7.8608 H 28 H -2.4385 33.2779 -7.9404 H 29 H -1.6916 34.8313 -6.4431 H 30 H -3.8458 31.4402 -5.0781 H 31 H -3.3726 32.0591 -2.8247 H 32 H -2.0748 34.0576 -2.3276 H 33 H -1.2284 35.4205 -4.1490 H 34 H -4.8102 29.3065 -5.4686 H 35 H -5.1001 29.2201 -3.0910 H 36 H -7.3261 29.3720 -2.1386 H 37 H -9.2399 29.6341 -3.5548 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 4 5 2 6 4 8 1 7 5 6 1 8 6 7 1 9 7 15 1 10 8 9 1 11 9 10 2 12 9 11 1 13 10 14 1 14 11 12 2 15 12 13 1 16 13 14 2 17 15 16 2 18 15 17 1 19 16 20 1 20 16 21 1 21 17 18 2 22 18 19 1 23 19 20 2 24 21 22 1 25 21 23 1 26 21 24 1 27 1 25 1 28 2 26 1 29 7 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 @PROPERTY_DATA Total_Score | 5.4632 Crash | -0.9791 Polar | 1.1299 FragIndex | 1 FragRMSD | 0.729 @MOLECULE BindingDB_92832 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.7512 30.3391 -9.4649 C 2 C -4.7896 31.1308 -10.1214 C 3 N -3.9477 31.9120 -9.3924 N 4 C -3.9848 31.9588 -8.0323 C 5 N -4.9065 31.1869 -7.3997 N 6 C -5.7897 30.3756 -8.0579 C 7 N -6.7117 29.6419 -7.3884 N 8 N -3.1170 32.7880 -7.3907 N 9 C -2.9112 33.0097 -6.0458 C 10 C -3.3953 32.1751 -5.0100 C 11 C -2.1121 34.1227 -5.6758 C 12 C -1.7985 34.3999 -4.3227 C 13 C -2.3524 33.5725 -3.3166 C 14 C -3.1371 32.4612 -3.6597 C 15 C -6.8390 29.6038 -6.0283 C 16 C -8.0969 29.7995 -5.4052 C 17 C -5.6959 29.4165 -5.2182 C 18 C -5.7842 29.5113 -3.8157 C 19 C -7.0268 29.7463 -3.2060 C 20 C -8.1820 29.8700 -3.9990 C 21 Cl -9.5169 30.0226 -6.3094 Cl 22 N -0.9929 35.4741 -4.0448 N 23 C -0.0877 35.5993 -3.0783 C 24 C 0.6082 36.8568 -2.9227 C 25 O 0.2276 34.6692 -2.3468 O 26 H -6.3936 29.7481 -10.0064 H 27 H -4.7203 31.1167 -11.1415 H 28 H -7.3868 29.1807 -7.9143 H 29 H -2.5705 33.3331 -7.9816 H 30 H -3.9324 31.3341 -5.2215 H 31 H -1.7364 34.7378 -6.4054 H 32 H -2.1982 33.7737 -2.3247 H 33 H -3.5137 31.8540 -2.9267 H 34 H -4.7839 29.2321 -5.6427 H 35 H -4.9401 29.4242 -3.2449 H 36 H -7.0901 29.8328 -2.1895 H 37 H -9.0806 30.0463 -3.5425 H 38 H -1.0437 36.2183 -4.6655 H 39 H 1.1315 37.1128 -3.8453 H 40 H 1.3413 36.8102 -2.1127 H 41 H -0.1085 37.6461 -2.6886 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 4 8 1 7 5 6 2 8 6 7 1 9 7 15 1 10 8 9 1 11 9 10 2 12 9 11 1 13 10 14 1 14 11 12 2 15 12 13 1 16 12 22 1 17 13 14 2 18 15 16 2 19 15 17 1 20 16 20 1 21 16 21 1 22 17 18 2 23 18 19 1 24 19 20 2 25 22 23 am 26 23 24 1 27 23 25 2 28 1 26 1 29 2 27 1 30 7 28 1 31 8 29 1 32 10 30 1 33 11 31 1 34 13 32 1 35 14 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 22 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @PROPERTY_DATA Total_Score | 7.3164 Crash | -0.6295 Polar | 3.4227 FragIndex | 1 FragRMSD | 0.733 @MOLECULE BindingDB_50200392 48 51 0 0 0 SMALL NO_CHARGES @ATOM 1 N -4.9087 31.2456 -7.3701 N 2 C -3.9948 31.9763 -8.0616 C 3 C -7.8408 26.6363 -3.5675 C 4 C -0.1441 35.5853 -3.0507 C 5 C 0.5613 36.8315 -2.8886 C 6 C -5.8032 30.3996 -7.9448 C 7 N -0.9533 35.4387 -4.1059 N 8 C -0.1760 38.1265 -3.2627 C 9 C 0.1098 37.8122 -1.7904 C 10 C -7.3692 27.9810 -4.0087 C 11 N -3.1022 32.8138 -7.4792 N 12 N -3.9873 31.8620 -9.4205 N 13 N -6.6679 29.6444 -7.2224 N 14 C -1.6922 34.3297 -4.4136 C 15 C -5.7776 30.2771 -9.3463 C 16 C -7.2452 28.2632 -5.3917 C 17 O 0.1988 34.6219 -2.3628 O 18 C -2.0183 34.0865 -5.7664 C 19 C -2.8498 33.0017 -6.1406 C 20 C -6.7825 29.5135 -5.8682 C 21 F -7.9786 26.4963 -2.2067 F 22 F -9.0687 26.3591 -4.1176 F 23 F -6.9554 25.6730 -3.9844 F 24 C -4.8416 31.0271 -10.0720 C 25 C -7.0336 29.0088 -3.0910 C 26 C -6.6082 30.2672 -3.5467 C 27 C -3.0144 32.3818 -3.7636 C 28 C -2.2115 33.4771 -3.4132 C 29 C -3.3337 32.1542 -5.1117 C 30 C -6.4868 30.5252 -4.9194 C 31 H 1.6323 36.8428 -3.0896 H 32 H -0.9882 36.1948 -4.7276 H 33 H 0.4259 38.9244 -3.6861 H 34 H -1.2257 38.0283 -3.5619 H 35 H -0.7767 37.5371 -1.2028 H 36 H 0.8958 38.4057 -1.3267 H 37 H -2.5728 33.3613 -8.0875 H 38 H -7.2084 29.0359 -7.7518 H 39 H -6.4203 29.6444 -9.8298 H 40 H -7.4843 27.5296 -6.0694 H 41 H -1.5993 34.6851 -6.4801 H 42 H -4.7993 30.9593 -11.0918 H 43 H -7.0945 28.8465 -2.0788 H 44 H -6.3902 31.0037 -2.8710 H 45 H -3.3754 31.7509 -3.0469 H 46 H -1.9821 33.6225 -2.4268 H 47 H -3.8852 31.3292 -5.3409 H 48 H -6.2028 31.4526 -5.2150 H @BOND 1 1 2 2 2 1 6 1 3 2 11 1 4 2 12 1 5 3 10 1 6 3 21 1 7 3 22 1 8 3 23 1 9 4 5 1 10 4 7 am 11 4 17 2 12 5 8 1 13 5 9 1 14 6 13 1 15 6 15 2 16 7 14 1 17 8 9 1 18 10 16 2 19 10 25 1 20 11 19 1 21 12 24 2 22 13 20 1 23 14 18 2 24 14 28 1 25 15 24 1 26 16 20 1 27 18 19 1 28 19 29 2 29 20 30 2 30 25 26 2 31 26 30 1 32 27 28 2 33 27 29 1 34 5 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 50 29 47 1 51 30 48 1 @PROPERTY_DATA Total_Score | 7.1668 Crash | -0.9625 Polar | 3.4444 FragIndex | 1 FragRMSD | 0.254 @MOLECULE BindingDB_50200393 48 51 0 0 0 SMALL NO_CHARGES @ATOM 1 N -4.8778 31.4634 -7.1494 N 2 C -3.9942 32.1752 -7.9125 C 3 C -0.9796 35.7568 -3.8180 C 4 C -9.9631 27.7040 -2.8710 C 5 C -11.3244 27.5365 -2.4055 C 6 C -5.7557 30.5543 -7.6586 C 7 N -9.5989 28.8895 -3.3429 N 8 C -11.8279 26.2384 -1.7399 C 9 C -11.4730 27.4517 -0.8707 C 10 C -1.6445 34.5054 -4.2861 C 11 N -3.0583 33.0198 -7.4065 N 12 N -4.0166 31.9848 -9.2596 N 13 N -6.6098 29.8093 -6.9119 N 14 C -8.3377 29.2308 -3.7274 C 15 C -5.7788 30.3800 -9.0602 C 16 C -1.9974 34.3261 -5.6556 C 17 O -9.2030 26.7398 -2.8442 O 18 C -8.0709 29.5090 -5.0872 C 19 C -6.7461 29.6414 -5.5624 C 20 C -2.6943 33.1747 -6.0950 C 21 F -0.7525 35.8182 -2.4574 F 22 F 0.2460 35.9110 -4.4280 F 23 F -1.7776 36.8364 -4.1176 F 24 C -4.8803 31.1177 -9.8493 C 25 C -1.9404 33.4630 -3.3707 C 26 C -2.5593 32.2851 -3.8036 C 27 C -5.9565 29.3289 -3.2541 C 28 C -7.2769 29.2387 -2.7941 C 29 C -5.6857 29.4681 -4.6245 C 30 C -2.9388 32.1575 -5.1473 C 31 H -12.1067 28.1253 -2.8836 H 32 H -10.3151 29.5218 -3.5210 H 33 H -12.8980 26.0343 -1.8167 H 34 H -11.1300 25.4065 -1.6505 H 35 H -10.5615 27.3296 -0.2802 H 36 H -12.3155 27.9950 -0.4406 H 37 H -2.5487 33.5325 -8.0489 H 38 H -7.2512 29.3062 -7.4377 H 39 H -6.4202 29.7130 -9.5033 H 40 H -1.7704 35.0589 -6.3305 H 41 H -8.8525 29.5489 -5.7523 H 42 H -4.8520 31.0015 -10.8618 H 43 H -1.6958 33.5361 -2.3792 H 44 H -2.7466 31.5216 -3.1483 H 45 H -5.1820 29.2375 -2.5895 H 46 H -7.4597 29.1253 -1.7906 H 47 H -4.7093 29.3524 -4.9144 H 48 H -3.3561 31.2899 -5.4474 H @BOND 1 1 2 2 2 1 6 1 3 2 11 1 4 2 12 1 5 3 10 1 6 3 21 1 7 3 22 1 8 3 23 1 9 4 5 1 10 4 7 am 11 4 17 2 12 5 8 1 13 5 9 1 14 6 13 1 15 6 15 2 16 7 14 1 17 8 9 1 18 10 16 2 19 10 25 1 20 11 20 1 21 12 24 2 22 13 19 1 23 14 18 2 24 14 28 1 25 15 24 1 26 16 20 1 27 18 19 1 28 19 29 2 29 20 30 2 30 25 26 2 31 26 30 1 32 27 28 2 33 27 29 1 34 5 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 50 29 47 1 51 30 48 1 @PROPERTY_DATA Total_Score | 6.1677 Crash | -1.7203 Polar | 2.3197 FragIndex | 1 FragRMSD | 0.702 @MOLECULE BindingDB_50200394 48 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.2904 26.4128 -4.0235 C 2 C -4.5835 33.5045 -1.4223 C 3 C -3.6905 33.0886 -0.3529 C 4 C -3.8399 32.0619 -7.6706 C 5 C -5.8015 30.5847 -7.7396 C 6 N -3.6991 31.8376 -9.0043 N 7 N -5.5581 30.4129 -9.0631 N 8 N -4.3537 33.7086 -2.7086 N 9 C -4.9577 31.4731 -7.0364 C 10 C -2.2196 32.6607 -0.5173 C 11 C -2.5596 34.0799 -0.0462 C 12 C -7.8058 27.7986 -4.2773 C 13 C -4.5405 31.0389 -9.7057 C 14 N -2.8661 32.8369 -7.1123 N 15 N -6.7864 29.8102 -7.2090 N 16 C -3.2333 33.7447 -3.4789 C 17 C -7.5241 28.2218 -5.6016 C 18 O -5.7602 33.6439 -1.1221 O 19 C -3.2890 32.9581 -4.6497 C 20 C -2.6434 33.3495 -5.8478 C 21 C -7.0642 29.5278 -5.8927 C 22 F -8.5955 26.1536 -2.7081 F 23 F -9.4269 26.1650 -4.7495 F 24 F -7.3375 25.5030 -4.4058 F 25 C -7.6035 28.7220 -3.2249 C 26 C -7.1863 30.0328 -3.4948 C 27 C -1.5257 35.1175 -4.5473 C 28 C -2.3223 34.8250 -3.4228 C 29 C -1.7172 34.4154 -5.7528 C 30 C -6.9560 30.4425 -4.8187 C 31 H -4.1602 32.7293 0.5660 H 32 H -5.1657 33.7592 -3.2379 H 33 H -5.1789 31.6929 -6.0857 H 34 H -1.8321 31.9957 0.2559 H 35 H -1.8255 32.5701 -1.5276 H 36 H -2.4196 34.8634 -0.7838 H 37 H -2.3938 34.3005 1.0095 H 38 H -4.3917 30.8886 -10.7037 H 39 H -2.2171 33.1398 -7.7659 H 40 H -7.2024 29.2076 -7.8476 H 41 H -7.6450 27.5570 -6.3694 H 42 H -3.8444 32.1115 -4.6087 H 43 H -7.7700 28.4572 -2.2519 H 44 H -7.0565 30.6879 -2.7234 H 45 H -0.8660 35.8972 -4.5087 H 46 H -2.2547 35.4397 -2.5995 H 47 H -1.1951 34.7202 -6.5784 H 48 H -6.7224 31.4194 -4.9831 H @BOND 1 1 12 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 8 am 7 2 18 2 8 3 10 1 9 3 11 1 10 4 6 1 11 4 9 2 12 4 14 1 13 5 7 2 14 5 9 1 15 5 15 1 16 6 13 2 17 7 13 1 18 8 16 1 19 10 11 1 20 12 17 2 21 12 25 1 22 14 20 1 23 15 21 1 24 16 19 2 25 16 28 1 26 17 21 1 27 19 20 1 28 20 29 2 29 21 30 2 30 25 26 2 31 26 30 1 32 27 28 2 33 27 29 1 34 3 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 17 41 1 45 19 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 50 29 47 1 51 30 48 1 @PROPERTY_DATA Total_Score | 7.0183 Crash | -2.1000 Polar | 2.6652 FragIndex | 1 FragRMSD | 1.192