@MOLECULE BindingDB_13176 86 90 0 0 0 SMALL NO_CHARGES @ATOM 1 C -9.3228 -9.8392 -1.7477 C 2 N -7.9390 -9.6240 -2.2180 N 3 C -6.8485 -9.8173 -1.2131 C 4 C -7.3234 -9.7639 0.1709 C 5 C -5.7527 -8.7514 -1.4527 C 6 O -7.9149 -8.7507 0.5368 O 7 N -7.0607 -10.7675 1.0026 N 8 C -7.4420 -10.9222 2.3924 C 9 C -6.2374 -10.7904 3.2391 C 10 O -5.2940 -11.4934 2.8992 O 11 C -4.8762 -9.8765 5.0683 C 12 C -7.1055 -9.0627 4.7665 C 13 C -6.5844 -8.4217 6.0699 C 14 C -5.0659 -8.6618 6.0163 C 15 N -6.1021 -9.9938 4.3205 N 16 C -4.4659 -11.1059 5.7563 C 17 O -5.1081 -11.5311 6.7167 O 18 N -3.3315 -11.6903 5.3597 N 19 C -2.6027 -12.8094 5.8906 C 20 C -0.5088 -13.3528 8.0147 C 21 C -1.8749 -14.0838 8.0229 C 22 C -2.9444 -13.1713 7.3728 C 23 C -0.1532 -12.8204 6.6720 C 24 C -1.1331 -12.6096 5.6472 C 25 C 1.2108 -12.5676 6.3955 C 26 C -0.6792 -12.2513 4.3529 C 27 C 0.6779 -12.0089 4.0877 C 28 C 1.6259 -12.1431 5.1217 C 29 C -8.2573 -12.2584 2.5809 C 30 C -7.8014 -13.4556 1.6653 C 31 C -8.6744 -14.7260 1.8924 C 32 C -8.6823 -15.1583 3.3866 C 33 C -9.1552 -13.9940 4.3032 C 34 C -8.3172 -12.7102 4.0822 C 35 O -7.1491 -9.0966 7.2214 O 36 C -8.0254 -8.4097 8.0382 C 37 C -7.8065 -7.0900 8.4939 C 38 C -9.2570 -9.0261 8.3388 C 39 C -10.2354 -8.3659 9.1132 C 40 C -9.9931 -7.0614 9.5813 C 41 C -8.7829 -6.4150 9.2687 C 42 H -9.4657 -10.8812 -1.4453 H 43 H -10.0148 -9.6182 -2.5680 H 44 H -9.5605 -9.1768 -0.9094 H 45 H -7.7943 -10.2675 -3.0042 H 46 H -7.8870 -8.6727 -2.5801 H 47 H -6.3763 -10.7845 -1.4262 H 48 H -5.4074 -8.8010 -2.4861 H 49 H -4.8988 -8.9353 -0.7953 H 50 H -6.1370 -7.7483 -1.2612 H 51 H -6.4980 -11.4722 0.6236 H 52 H -8.1474 -10.1237 2.6378 H 53 H -4.1231 -9.5748 4.3409 H 54 H -8.0660 -9.5574 4.9692 H 55 H -7.2376 -8.2793 4.0042 H 56 H -6.7863 -7.3382 6.0854 H 57 H -4.6408 -8.8188 7.0136 H 58 H -4.6001 -7.7662 5.5897 H 59 H -2.9400 -11.2843 4.5705 H 60 H -2.8947 -13.6672 5.2871 H 61 H -0.5245 -12.5216 8.7250 H 62 H 0.2482 -14.0691 8.3583 H 63 H -1.7886 -15.0242 7.4621 H 64 H -2.1730 -14.3279 9.0495 H 65 H -3.0896 -12.2184 7.9230 H 66 H -3.8965 -13.7079 7.4185 H 67 H 1.9249 -12.6876 7.1236 H 68 H -1.3418 -12.1620 3.5770 H 69 H 0.9788 -11.7000 3.1587 H 70 H 2.6158 -11.9603 4.9299 H 71 H -9.2947 -12.0369 2.2796 H 72 H -7.9213 -13.1897 0.6049 H 73 H -6.7426 -13.6917 1.8499 H 74 H -9.7103 -14.5149 1.5795 H 75 H -8.2923 -15.5525 1.2723 H 76 H -9.3639 -16.0068 3.5253 H 77 H -7.6691 -15.4804 3.6710 H 78 H -10.2126 -13.7648 4.1091 H 79 H -9.0475 -14.3042 5.3505 H 80 H -7.3009 -12.8968 4.4544 H 81 H -8.7584 -11.9071 4.6822 H 82 H -6.9351 -6.6094 8.2614 H 83 H -9.4475 -9.9667 7.9956 H 84 H -11.1244 -8.8374 9.3188 H 85 H -10.7056 -6.5719 10.1317 H 86 H -8.6200 -5.4560 9.5938 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 4 7 am 7 7 8 1 8 8 9 1 9 8 29 1 10 9 10 2 11 9 15 am 12 11 14 1 13 11 15 1 14 11 16 1 15 12 13 1 16 12 15 1 17 13 14 1 18 13 35 1 19 16 17 2 20 16 18 am 21 19 18 1 22 19 22 1 23 19 24 1 24 20 21 1 25 20 23 1 26 21 22 1 27 23 24 2 28 23 25 1 29 24 26 1 30 25 28 2 31 26 27 2 32 27 28 1 33 29 30 1 34 29 34 1 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 1 39 35 36 1 40 36 37 1 41 36 38 2 42 37 41 2 43 38 39 1 44 39 40 2 45 40 41 1 46 1 42 1 47 1 43 1 48 1 44 1 49 2 45 1 50 2 46 1 51 3 47 1 52 5 48 1 53 5 49 1 54 5 50 1 55 7 51 1 56 8 52 1 57 11 53 1 58 12 54 1 59 12 55 1 60 13 56 1 61 14 57 1 62 14 58 1 63 18 59 1 64 19 60 1 65 20 61 1 66 20 62 1 67 21 63 1 68 21 64 1 69 22 65 1 70 22 66 1 71 25 67 1 72 26 68 1 73 27 69 1 74 28 70 1 75 29 71 1 76 30 72 1 77 30 73 1 78 31 74 1 79 31 75 1 80 32 76 1 81 32 77 1 82 33 78 1 83 33 79 1 84 34 80 1 85 34 81 1 86 37 82 1 87 38 83 1 88 39 84 1 89 40 85 1 90 41 86 1 @PROPERTY_DATA Total_Score | 9.6505 Crash | -3.6690 Polar | 5.7010 FragIndex | 1 FragRMSD | 0.931