@MOLECULE BindingDB_19808 88 90 0 0 0 SMALL NO_CHARGES @ATOM 1 C -26.8013 -13.1061 53.4032 C 2 C -28.0112 -12.6704 52.8185 C 3 C -28.9267 -11.9142 53.5678 C 4 C -28.6362 -11.5824 54.9050 C 5 C -27.4266 -12.0058 55.4821 C 6 C -26.4977 -12.7864 54.7491 C 7 C -25.2276 -13.1930 55.4100 C 8 O -24.5865 -14.3819 54.9160 O 9 C -23.6312 -14.4409 53.9485 C 10 O -23.2545 -13.3242 53.2860 O 11 N -22.9734 -15.5735 53.6276 N 12 C -23.1185 -16.8832 54.2091 C 13 C -24.1828 -17.7190 53.4252 C 14 C -24.5177 -17.2723 51.9604 C 15 C -23.4082 -17.6700 50.9480 C 16 C -25.8947 -17.8461 51.5288 C 17 C -21.8165 -17.5358 54.3861 C 18 O -20.7930 -16.8589 54.3287 O 19 N -21.7284 -18.8156 54.7535 N 20 C -20.5419 -19.4780 55.2322 C 21 C -20.0917 -18.9120 56.4752 C 22 C -20.7375 -20.9695 55.6167 C 23 C -20.0269 -19.8313 57.5693 C 24 O -19.6740 -17.7609 56.5818 O 25 N -20.3624 -21.1043 56.9969 N 26 C -20.3197 -22.2550 57.6936 C 27 O -20.1105 -22.2057 58.9018 O 28 C -20.4403 -23.6264 57.1363 C 29 C -21.8525 -24.1945 57.5670 C 30 C -22.9308 -26.5579 57.7580 C 31 C -22.3418 -25.4810 56.8132 C 32 C -23.3405 -25.1628 55.6689 C 33 N -19.2326 -24.4282 57.4412 N 34 C -19.3102 -25.8177 57.8750 C 35 C -17.9786 -23.9255 57.2050 C 36 O -17.7925 -22.7785 56.5120 O 37 O -16.8814 -24.5034 57.7615 O 38 C -15.4969 -24.1523 57.7476 C 39 C -14.6677 -25.0757 58.5719 C 40 C -15.2160 -26.1533 59.3144 C 41 C -14.3930 -26.9876 60.1003 C 42 C -13.0094 -26.7631 60.1465 C 43 C -12.4472 -25.6992 59.4139 C 44 C -13.2681 -24.8637 58.6425 C 45 H -26.1466 -13.6534 52.8423 H 46 H -28.2235 -12.9048 51.8450 H 47 H -29.8090 -11.6089 53.1468 H 48 H -29.3028 -11.0330 55.4544 H 49 H -27.2276 -11.7465 56.4526 H 50 H -24.5375 -12.3434 55.3699 H 51 H -25.4249 -13.3923 56.4656 H 52 H -22.3443 -15.5022 52.8914 H 53 H -23.5000 -16.7611 55.2262 H 54 H -23.8944 -18.7771 53.4130 H 55 H -25.1159 -17.6559 54.0020 H 56 H -24.6186 -16.1824 51.9345 H 57 H -22.4903 -17.1232 51.1630 H 58 H -23.7098 -17.4246 49.9271 H 59 H -23.1948 -18.7396 50.9989 H 60 H -25.8964 -18.9357 51.5264 H 61 H -26.1498 -17.4993 50.5287 H 62 H -26.6811 -17.5093 52.2081 H 63 H -22.5229 -19.3633 54.6746 H 64 H -19.7449 -19.4012 54.4833 H 65 H -21.7785 -21.2778 55.4971 H 66 H -20.0986 -21.5870 54.9808 H 67 H -19.0114 -19.8454 57.9715 H 68 H -20.7354 -19.5345 58.3499 H 69 H -20.4822 -23.5763 56.0494 H 70 H -21.8394 -24.3692 58.6503 H 71 H -22.6222 -23.4256 57.4142 H 72 H -22.2028 -26.8339 58.5221 H 73 H -23.1667 -27.4597 57.1975 H 74 H -23.8496 -26.2025 58.2326 H 75 H -21.4849 -25.9629 56.3466 H 76 H -24.2738 -24.7725 56.0877 H 77 H -23.5610 -26.0636 55.0941 H 78 H -22.9121 -24.4220 54.9952 H 79 H -20.1228 -25.9894 58.5824 H 80 H -18.4166 -26.2059 58.3620 H 81 H -19.4825 -26.4387 56.9791 H 82 H -15.1354 -24.1545 56.7140 H 83 H -15.4008 -23.1423 58.1516 H 84 H -16.2214 -26.3427 59.2982 H 85 H -14.8022 -27.7604 60.6292 H 86 H -12.4100 -27.3683 60.7037 H 87 H -11.4389 -25.5366 59.4469 H 88 H -12.8432 -24.0898 58.1216 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 am 12 11 12 1 13 12 13 1 14 12 17 1 15 13 14 1 16 14 15 1 17 14 16 1 18 17 18 2 19 17 19 am 20 19 20 1 21 20 21 1 22 20 22 1 23 21 23 1 24 21 24 2 25 22 25 1 26 23 25 1 27 25 26 am 28 26 27 2 29 26 28 1 30 28 29 1 31 28 33 1 32 29 31 1 33 30 31 1 34 31 32 1 35 33 34 1 36 33 35 am 37 35 36 2 38 35 37 1 39 37 38 1 40 38 39 1 41 39 40 2 42 39 44 1 43 40 41 1 44 41 42 2 45 42 43 1 46 43 44 2 47 1 45 1 48 2 46 1 49 3 47 1 50 4 48 1 51 5 49 1 52 7 50 1 53 7 51 1 54 11 52 1 55 12 53 1 56 13 54 1 57 13 55 1 58 14 56 1 59 15 57 1 60 15 58 1 61 15 59 1 62 16 60 1 63 16 61 1 64 16 62 1 65 19 63 1 66 20 64 1 67 22 65 1 68 22 66 1 69 23 67 1 70 23 68 1 71 28 69 1 72 29 70 1 73 29 71 1 74 30 72 1 75 30 73 1 76 30 74 1 77 31 75 1 78 32 76 1 79 32 77 1 80 32 78 1 81 34 79 1 82 34 80 1 83 34 81 1 84 38 82 1 85 38 83 1 86 40 84 1 87 41 85 1 88 42 86 1 89 43 87 1 90 44 88 1 @PROPERTY_DATA Total_Score | 9.1802 Crash | -3.5487 Polar | 1.7569 FragIndex | 1 FragRMSD | 1.432