@MOLECULE BindingDB_19808 88 90 0 0 0 SMALL NO_CHARGES @ATOM 1 C -25.0461 -13.0120 57.6329 C 2 C -26.2512 -12.3626 57.9584 C 3 C -27.3102 -12.3355 57.0324 C 4 C -27.1780 -12.9938 55.7954 C 5 C -25.9679 -13.6356 55.4702 C 6 C -24.8848 -13.6547 56.3794 C 7 C -23.6024 -14.3077 56.0140 C 8 O -23.7529 -15.6133 55.4542 O 9 C -24.5934 -16.5982 55.8864 C 10 O -25.4964 -16.3982 56.8768 O 11 N -24.6459 -17.8077 55.2768 N 12 C -23.9547 -18.2001 54.0770 C 13 C -24.3444 -17.2694 52.8706 C 14 C -24.4856 -17.9261 51.4488 C 15 C -25.5370 -19.0703 51.3817 C 16 C -24.8136 -16.8155 50.4027 C 17 C -22.5273 -18.3257 54.3520 C 18 O -21.7399 -17.4036 54.1525 O 19 N -22.1136 -19.4374 54.9300 N 20 C -20.7790 -19.7459 55.3443 C 21 C -20.4695 -19.1418 56.6080 C 22 C -20.6408 -21.2554 55.6625 C 23 C -20.3088 -20.0789 57.6865 C 24 O -20.4087 -17.9250 56.7797 O 25 N -20.4979 -21.3626 57.0823 N 26 C -20.5579 -22.5185 57.7660 C 27 O -20.3715 -22.5010 58.9777 O 28 C -20.8606 -23.8672 57.2039 C 29 C -22.2935 -24.2692 57.7001 C 30 C -22.6906 -26.3003 56.0562 C 31 C -23.2459 -25.0187 56.7137 C 32 C -24.6017 -25.3144 57.4150 C 33 N -19.7344 -24.7964 57.3939 N 34 C -19.8853 -26.1270 57.9386 C 35 C -18.4785 -24.4769 56.9273 C 36 O -18.1906 -23.3043 56.3238 O 37 O -17.4358 -25.3344 57.1079 O 38 C -16.0209 -25.2005 56.9318 C 39 C -15.4160 -25.6954 58.1793 C 40 C -14.7930 -24.8189 59.0823 C 41 C -14.2845 -25.3078 60.2953 C 42 C -14.3881 -26.6786 60.6091 C 43 C -14.9835 -27.5574 59.6903 C 44 C -15.4943 -27.0732 58.4779 C 45 H -24.2886 -13.0260 58.3189 H 46 H -26.3517 -11.8973 58.8690 H 47 H -28.1752 -11.8328 57.2564 H 48 H -27.9555 -13.0000 55.1371 H 49 H -25.8867 -14.1081 54.5618 H 50 H -23.1045 -13.7029 55.2570 H 51 H -22.9358 -14.3880 56.8734 H 52 H -25.2911 -18.4507 55.6242 H 53 H -24.3431 -19.1976 53.8712 H 54 H -25.3120 -16.7835 53.0930 H 55 H -23.6200 -16.4446 52.7947 H 56 H -23.5064 -18.3525 51.1694 H 57 H -25.1516 -19.9551 51.9057 H 58 H -25.7173 -19.3555 50.3465 H 59 H -26.4801 -18.7583 51.8558 H 60 H -25.7760 -16.3450 50.6346 H 61 H -24.8532 -17.2586 49.4043 H 62 H -24.0271 -16.0539 50.4142 H 63 H -22.7646 -20.1404 55.0596 H 64 H -20.0426 -19.4536 54.5833 H 65 H -21.5143 -21.7975 55.2927 H 66 H -19.7477 -21.6488 55.1696 H 67 H -19.3039 -19.9880 58.1029 H 68 H -21.0530 -19.8654 58.4607 H 69 H -20.9314 -23.7958 56.1172 H 70 H -22.2280 -24.7943 58.6537 H 71 H -22.8458 -23.3502 57.9542 H 72 H -21.7422 -26.0954 55.5388 H 73 H -23.4024 -26.6812 55.3143 H 74 H -22.5252 -27.0914 56.8116 H 75 H -23.4472 -24.3030 55.8918 H 76 H -24.4915 -26.1570 58.1193 H 77 H -25.3584 -25.5700 56.6720 H 78 H -24.9460 -24.4426 57.9773 H 79 H -20.8203 -26.3205 58.4458 H 80 H -19.0913 -26.3651 58.6668 H 81 H -19.8006 -26.8353 57.0959 H 82 H -15.7469 -25.8082 56.0756 H 83 H -15.8018 -24.1633 56.7014 H 84 H -14.7295 -23.8190 58.8819 H 85 H -13.8435 -24.6752 60.9638 H 86 H -14.0261 -27.0303 61.4997 H 87 H -15.0499 -28.5505 59.9169 H 88 H -15.9397 -27.7205 57.8315 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 | 9.1624 Crash | -2.2793 Polar | 3.3628 FragIndex | 1 FragRMSD | 1.173