@MOLECULE BindingDB_11453 57 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.4356 -9.6954 8.8295 C 2 C 9.4294 -9.6967 9.8217 C 3 C 9.7450 -10.8800 10.5334 C 4 C 8.9787 -12.0394 10.2780 C 5 C 7.9930 -12.0461 9.2717 C 6 C 7.7245 -10.8755 8.5337 C 7 N 10.7407 -10.9759 11.4568 N 8 C 11.8061 -10.1798 11.6543 C 9 C 12.4189 -9.5063 10.6499 C 10 C 13.5658 -8.7490 10.8677 C 11 C 13.4718 -9.3867 13.1326 C 12 C 12.8800 -10.3252 14.9381 C 13 N 14.0630 -8.6836 12.1344 N 14 N 12.3800 -10.1408 12.8777 N 15 N 12.0154 -10.7172 13.9860 N 16 N 13.7992 -9.4940 14.4242 N 17 S 6.5688 -10.8649 7.2316 S 18 O 5.4336 -11.9719 7.3494 O 19 O 5.7848 -9.4855 7.3598 O 20 N 14.2745 -8.0995 9.9088 N 21 C 14.2736 -8.2174 8.4650 C 22 C 15.4375 -7.3094 7.9486 C 23 C 15.1237 -5.7999 8.1598 C 24 C 13.7643 -5.3657 7.5371 C 25 C 12.6054 -6.3441 7.9016 C 26 C 12.9927 -7.8269 7.6522 C 27 N 13.8905 -5.2142 6.0769 N 28 N 7.2962 -10.9986 5.7072 N 29 C 6.9220 -10.0698 4.6793 C 30 C 8.5720 -11.6521 5.6384 C 31 H 8.2443 -8.8286 8.3193 H 32 H 9.9086 -8.8177 10.0289 H 33 H 9.1702 -12.9060 10.7895 H 34 H 7.4862 -12.9121 9.0743 H 35 H 10.6882 -11.7530 12.0371 H 36 H 12.0478 -9.5267 9.7506 H 37 H 12.8370 -10.6106 15.9158 H 38 H 14.9998 -7.5583 10.2581 H 39 H 14.5194 -9.2568 8.2255 H 40 H 16.3666 -7.5509 8.4718 H 41 H 15.6150 -7.4969 6.8854 H 42 H 15.0996 -5.5897 9.2329 H 43 H 15.9327 -5.1988 7.7374 H 44 H 13.5177 -4.3752 7.9289 H 45 H 12.3456 -6.2189 8.9564 H 46 H 11.7169 -6.0949 7.3137 H 47 H 13.2109 -7.9476 6.5877 H 48 H 12.1455 -8.4939 7.8290 H 49 H 14.7903 -4.7851 5.8533 H 50 H 13.1432 -4.6114 5.7280 H 51 H 13.8314 -6.1254 5.6224 H 52 H 5.8353 -9.9946 4.6001 H 53 H 7.2944 -10.3835 3.7012 H 54 H 7.3309 -9.0825 4.9058 H 55 H 9.3625 -10.9459 5.8993 H 56 H 8.7618 -12.0326 4.6332 H 57 H 8.6242 -12.5024 6.3216 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 17 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 20 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 2 22 17 19 2 23 17 28 1 24 21 20 1 25 21 22 1 26 21 26 1 27 22 23 1 28 23 24 1 29 24 25 1 30 24 27 1 31 25 26 1 32 28 29 1 33 28 30 1 34 1 31 1 35 2 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 9 36 1 40 12 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 @PROPERTY_DATA Total_Score | 9.6264 Crash | -1.6505 Polar | 4.8301 FragIndex | 1 FragRMSD | 0.569