@MOLECULE BindingDB_50079596 82 84 0 0 0 SMALL NO_CHARGES @ATOM 1 C -19.3779 -17.4105 54.1485 C 2 N -20.5283 -16.7281 54.4060 N 3 C -20.6860 -15.5223 53.8038 C 4 C -19.1264 -18.6512 54.6990 C 5 S -19.2887 -15.2671 52.8187 S 6 C -19.2033 -21.4088 56.0283 C 7 C -18.5233 -16.7320 53.2622 C 8 C -23.6284 -14.3753 55.7338 C 9 C -17.8476 -24.8007 55.7608 C 10 C -21.8533 -14.6102 53.9777 C 11 C -19.3793 -22.8589 56.1113 C 12 N -22.5520 -14.9710 55.1882 N 13 N -18.0997 -23.5160 56.1126 N 14 N -20.1321 -19.4017 55.1162 N 15 N -20.1116 -20.6916 55.3799 N 16 O -17.9887 -19.1086 54.6365 O 17 O -18.3403 -20.8563 56.6938 O 18 O -24.1192 -14.9607 56.8607 O 19 O -18.8261 -25.6137 55.2937 O 20 O -24.1112 -13.1842 55.2606 O 21 O -16.5776 -25.2470 55.9351 O 22 C -21.4775 -13.0913 53.8754 C 23 C -20.2220 -23.2857 57.3662 C 24 C -25.1023 -12.3613 55.9144 C 25 C -16.0482 -26.5465 55.6276 C 26 C -26.3725 -12.1694 55.1689 C 27 C -14.7459 -26.4577 54.9219 C 28 C -20.3812 -12.5505 54.8610 C 29 C -21.3376 -24.3619 57.0945 C 30 C -13.8036 -27.5127 55.0063 C 31 C -14.4379 -25.3404 54.1087 C 32 C -27.4167 -11.4315 55.7828 C 33 C -26.5770 -12.6615 53.8574 C 34 C -19.4043 -11.5602 54.1608 C 35 C -20.9902 -11.8735 56.1212 C 36 C -21.1248 -25.6705 57.9029 C 37 C -22.7566 -23.7892 57.3649 C 38 C -13.2104 -25.2644 53.4248 C 39 C -28.6246 -11.1864 55.1030 C 40 C -27.7816 -12.4059 53.1716 C 41 C -12.5813 -27.4426 54.3126 C 42 C -12.2818 -26.3156 53.5274 C 43 C -28.8060 -11.6712 53.7988 C 44 H -17.6235 -17.0544 52.9004 H 45 H -22.5243 -14.8232 53.1394 H 46 H -19.9040 -23.1473 55.1929 H 47 H -22.2187 -15.7628 55.6465 H 48 H -17.3398 -23.0049 56.4382 H 49 H -21.0160 -19.0174 55.0017 H 50 H -20.8909 -21.1754 55.0733 H 51 H -21.1609 -12.9065 52.8440 H 52 H -22.3897 -12.5008 54.0002 H 53 H -19.5422 -23.6422 58.1474 H 54 H -20.6869 -22.3950 57.8050 H 55 H -25.3425 -12.7383 56.9173 H 56 H -24.6418 -11.3772 56.0395 H 57 H -15.9348 -27.0707 56.5786 H 58 H -16.7348 -27.1244 55.0060 H 59 H -19.7727 -13.3913 55.2092 H 60 H -21.3277 -24.6582 56.0413 H 61 H -14.0056 -28.3432 55.5666 H 62 H -15.1012 -24.5686 54.0140 H 63 H -27.3000 -11.0666 56.7347 H 64 H -25.8428 -13.1894 53.3788 H 65 H -18.8831 -12.0599 53.3399 H 66 H -18.6459 -11.2029 54.8686 H 67 H -19.9439 -10.6954 53.7613 H 68 H -21.6271 -11.0302 55.8403 H 69 H -20.1954 -11.5066 56.7787 H 70 H -21.5850 -12.5886 56.6923 H 71 H -20.1405 -26.0947 57.6929 H 72 H -21.8802 -26.4125 57.6299 H 73 H -21.2032 -25.4763 58.9746 H 74 H -22.8502 -23.4912 58.4087 H 75 H -23.5267 -24.5303 57.1388 H 76 H -22.9330 -22.9124 56.7379 H 77 H -12.9951 -24.4478 52.8484 H 78 H -29.3654 -10.6506 55.5615 H 79 H -27.9112 -12.7468 52.2182 H 80 H -11.9126 -28.2145 54.3753 H 81 H -11.3908 -26.2632 53.0274 H 82 H -29.6775 -11.4823 53.3090 H @BOND 1 1 2 1 2 1 4 1 3 1 7 2 4 2 3 2 5 3 5 1 6 3 10 1 7 4 14 am 8 4 16 2 9 5 7 1 10 6 11 1 11 6 15 am 12 6 17 2 13 8 12 am 14 8 18 2 15 8 20 1 16 9 13 am 17 9 19 2 18 9 21 1 19 10 12 1 20 10 22 1 21 11 13 1 22 11 23 1 23 14 15 1 24 20 24 1 25 21 25 1 26 22 28 1 27 23 29 1 28 24 26 1 29 25 27 1 30 26 32 2 31 26 33 1 32 27 30 2 33 27 31 1 34 28 34 1 35 28 35 1 36 29 36 1 37 29 37 1 38 30 41 1 39 31 38 2 40 32 39 1 41 33 40 2 42 38 42 1 43 39 43 2 44 40 43 1 45 41 42 2 46 7 44 1 47 10 45 1 48 11 46 1 49 12 47 1 50 13 48 1 51 14 49 1 52 15 50 1 53 22 51 1 54 22 52 1 55 23 53 1 56 23 54 1 57 24 55 1 58 24 56 1 59 25 57 1 60 25 58 1 61 28 59 1 62 29 60 1 63 30 61 1 64 31 62 1 65 32 63 1 66 33 64 1 67 34 65 1 68 34 66 1 69 34 67 1 70 35 68 1 71 35 69 1 72 35 70 1 73 36 71 1 74 36 72 1 75 36 73 1 76 37 74 1 77 37 75 1 78 37 76 1 79 38 77 1 80 39 78 1 81 40 79 1 82 41 80 1 83 42 81 1 84 43 82 1 @PROPERTY_DATA Total_Score | 2.0619 Crash | -1.5607 Polar | 1.3517 FragIndex | 1 FragRMSD | 1.477 @MOLECULE BindingDB_50169768 71 72 0 0 0 SMALL NO_CHARGES @ATOM 1 N -18.8161 -16.4465 56.3433 N 2 C -18.0416 -17.5002 55.9804 C 3 C -18.1768 -15.3766 56.8771 C 4 C -18.4831 -18.7140 55.4790 C 5 S -16.4105 -17.0654 56.3147 S 6 C -19.2224 -21.5756 56.2017 C 7 C -16.7902 -15.5185 56.9531 C 8 N -19.9627 -20.6455 55.5949 N 9 C -18.8952 -14.2366 57.2738 C 10 C -17.7978 -24.3428 54.8768 C 11 C -19.8604 -19.2029 55.6269 C 12 C -19.5731 -22.9855 56.0442 C 13 N -18.8067 -23.4520 54.9264 N 14 O -17.7332 -19.2775 54.6777 O 15 O -18.2190 -21.2174 56.8205 O 16 O -17.3114 -24.6869 53.6577 O 17 O -18.2625 -13.2188 57.9104 O 18 O -17.2919 -24.9543 55.9841 O 19 C -19.6751 -23.8892 57.3619 C 20 O -20.2217 -14.1529 56.9835 O 21 C -16.5067 -26.1502 56.0383 C 22 C -15.2854 -26.1698 55.2173 C 23 C -20.6615 -18.6730 56.8682 C 24 C -20.8177 -24.9566 57.3362 C 25 C -21.1428 -13.0930 57.2866 C 26 C -14.6157 -27.3916 54.9882 C 27 C -14.6950 -24.9813 54.7502 C 28 C -21.8053 -17.6671 56.5615 C 29 C -23.0123 -18.2609 55.7817 C 30 C -20.2728 -26.4046 57.5475 C 31 C -21.9318 -24.6752 58.3855 C 32 C -22.4619 -13.6726 57.8278 C 33 C -24.1141 -17.2112 55.5195 C 34 C -13.4296 -27.4303 54.2389 C 35 C -13.5225 -25.0180 53.9769 C 36 C -12.8889 -26.2452 53.7005 C 37 H -16.1108 -14.8471 57.3259 H 38 H -20.7451 -20.9858 55.1294 H 39 H -20.3740 -18.8778 54.7183 H 40 H -20.5839 -22.9320 55.6208 H 41 H -19.0355 -23.0699 54.0687 H 42 H -18.7598 -24.4530 57.5972 H 43 H -19.8559 -23.2369 58.2340 H 44 H -16.2390 -26.3094 57.0885 H 45 H -17.1539 -26.9914 55.7532 H 46 H -21.1121 -19.5063 57.4182 H 47 H -19.9704 -18.2045 57.5803 H 48 H -21.2991 -24.9418 56.3514 H 49 H -20.7281 -12.3952 58.0239 H 50 H -21.3439 -12.5367 56.3638 H 51 H -14.9844 -28.2794 55.3259 H 52 H -15.1293 -24.0828 54.9405 H 53 H -22.1715 -17.2823 57.5158 H 54 H -21.4170 -16.8245 55.9906 H 55 H -22.6818 -18.6461 54.8130 H 56 H -23.4432 -19.0910 56.3506 H 57 H -19.6032 -26.6651 56.7256 H 58 H -21.0719 -27.1578 57.5618 H 59 H -19.7167 -26.4847 58.4920 H 60 H -21.5396 -24.7246 59.3992 H 61 H -22.7296 -25.4199 58.2844 H 62 H -22.3771 -23.6822 58.2380 H 63 H -22.8740 -14.3929 57.1251 H 64 H -23.1863 -12.8696 57.9786 H 65 H -22.2797 -14.1628 58.7761 H 66 H -24.5112 -16.8375 56.4660 H 67 H -24.9334 -17.6729 54.9589 H 68 H -23.7241 -16.3737 54.9435 H 69 H -12.9507 -28.3346 54.0669 H 70 H -13.1249 -24.1514 53.5934 H 71 H -12.0330 -26.2758 53.1285 H @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 7 2 6 3 9 1 7 4 11 1 8 4 14 2 9 5 7 1 10 6 8 am 11 6 12 1 12 6 15 2 13 8 11 1 14 9 17 2 15 9 20 1 16 10 13 am 17 10 16 2 18 10 18 1 19 11 23 1 20 12 13 1 21 12 19 1 22 18 21 1 23 19 24 1 24 20 25 1 25 21 22 1 26 22 26 1 27 22 27 2 28 23 28 1 29 24 30 1 30 24 31 1 31 25 32 1 32 26 34 2 33 27 35 1 34 28 29 1 35 29 33 1 36 34 36 1 37 35 36 2 38 7 37 1 39 8 38 1 40 11 39 1 41 12 40 1 42 13 41 1 43 19 42 1 44 19 43 1 45 21 44 1 46 21 45 1 47 23 46 1 48 23 47 1 49 24 48 1 50 25 49 1 51 25 50 1 52 26 51 1 53 27 52 1 54 28 53 1 55 28 54 1 56 29 55 1 57 29 56 1 58 30 57 1 59 30 58 1 60 30 59 1 61 31 60 1 62 31 61 1 63 31 62 1 64 32 63 1 65 32 64 1 66 32 65 1 67 33 66 1 68 33 67 1 69 33 68 1 70 34 69 1 71 35 70 1 72 36 71 1 @PROPERTY_DATA Total_Score | 2.7123 Crash | -1.9516 Polar | 0.9321 FragIndex | 1 FragRMSD | 0.859