@MOLECULE BindingDB_19810 88 90 0 0 0 SMALL NO_CHARGES @ATOM 1 C -25.9655 -13.6280 56.0056 C 2 C -26.9851 -12.6573 56.0823 C 3 C -26.6940 -11.3600 56.5409 C 4 C -25.3788 -11.0327 56.9180 C 5 C -24.3640 -12.0037 56.8531 C 6 C -24.6393 -13.3189 56.4007 C 7 C -23.5173 -14.2938 56.3434 C 8 O -23.7447 -15.5494 55.6853 O 9 C -24.6441 -16.5211 56.0060 C 10 O -25.5107 -16.3257 57.0221 O 11 N -24.7470 -17.6856 55.3339 N 12 C -23.9405 -18.1509 54.2395 C 13 C -24.1391 -17.3835 52.8927 C 14 C -25.6132 -17.1262 52.4303 C 15 C -25.6591 -16.8377 50.9051 C 16 C -26.5972 -18.2772 52.7845 C 17 C -22.5326 -18.2404 54.6169 C 18 O -21.9064 -17.2120 54.8722 O 19 N -21.9149 -19.4228 54.6507 N 20 C -20.5471 -19.6799 55.0047 C 21 C -20.4244 -19.7690 56.4485 C 22 C -20.0492 -20.9792 54.3192 C 23 C -20.6346 -22.2449 54.9927 C 24 C -20.3361 -21.0293 57.1636 C 25 O -20.4533 -18.7346 57.1050 O 26 N -20.3892 -22.2942 56.4235 N 27 C -20.2866 -23.4569 57.1113 C 28 O -20.1342 -23.3941 58.3296 O 29 C -20.3318 -24.8291 56.5610 C 30 C -21.7616 -25.2858 56.1283 C 31 C -22.8125 -25.4746 57.2850 C 32 C -24.0672 -24.5831 57.0740 C 33 C -23.2411 -26.9583 57.4794 C 34 N -19.7779 -25.8055 57.4651 N 35 C -18.4587 -25.9831 57.7049 C 36 O -18.1220 -26.8215 58.7110 O 37 O -17.5172 -25.3374 56.9652 O 38 C -16.0782 -25.2793 56.9972 C 39 C -15.4183 -25.7735 58.2347 C 40 C -14.7681 -24.8863 59.1232 C 41 C -14.1848 -25.3554 60.3192 C 42 C -14.2350 -26.7274 60.6327 C 43 C -14.8577 -27.6263 59.7484 C 44 C -15.4446 -27.1554 58.5560 C 45 H -26.2032 -14.5588 55.6510 H 46 H -27.9401 -12.8985 55.7966 H 47 H -27.4339 -10.6603 56.5945 H 48 H -25.1605 -10.0859 57.2363 H 49 H -23.4122 -11.7386 57.1274 H 50 H -22.6966 -13.8175 55.8015 H 51 H -23.1739 -14.4953 57.3560 H 52 H -25.4500 -18.2856 55.6340 H 53 H -24.2998 -19.1693 54.0537 H 54 H -23.6506 -16.4069 52.9524 H 55 H -23.6300 -17.9482 52.1081 H 56 H -25.9724 -16.2310 52.9435 H 57 H -25.0172 -15.9924 50.6593 H 58 H -26.6785 -16.5898 50.5900 H 59 H -25.3257 -17.7066 50.3416 H 60 H -26.2361 -19.2264 52.3803 H 61 H -27.5939 -18.0768 52.3775 H 62 H -26.7002 -18.3665 53.8670 H 63 H -22.4543 -20.1978 54.4206 H 64 H -19.9108 -18.8663 54.6302 H 65 H -20.3120 -20.9712 53.2544 H 66 H -18.9612 -21.0255 54.3918 H 67 H -21.7149 -22.2691 54.8299 H 68 H -20.2023 -23.0891 54.4582 H 69 H -19.3856 -20.9945 57.7055 H 70 H -21.1484 -21.0314 57.8967 H 71 H -19.7029 -24.8783 55.6674 H 72 H -22.1333 -24.5666 55.4006 H 73 H -21.6524 -26.2231 55.5714 H 74 H -22.3650 -25.1582 58.2320 H 75 H -23.7761 -23.5351 56.9652 H 76 H -24.7349 -24.6658 57.9344 H 77 H -24.6134 -24.8912 56.1767 H 78 H -23.7422 -27.3380 56.5839 H 79 H -23.9278 -27.0497 58.3261 H 80 H -22.3654 -27.5810 57.6821 H 81 H -20.3988 -26.3183 58.0135 H 82 H -15.6966 -25.8389 56.1397 H 83 H -15.8100 -24.2322 56.8259 H 84 H -14.7128 -23.8894 58.9073 H 85 H -13.7308 -24.6973 60.9594 H 86 H -13.8008 -27.0667 61.4932 H 87 H -14.8712 -28.6222 59.9684 H 88 H -15.8834 -27.8221 57.9222 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 24 1 24 21 25 2 25 22 23 1 26 23 26 1 27 24 26 1 28 26 27 am 29 27 28 2 30 27 29 1 31 29 30 1 32 29 34 1 33 30 31 1 34 31 32 1 35 31 33 1 36 34 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 24 69 1 72 24 70 1 73 29 71 1 74 30 72 1 75 30 73 1 76 31 74 1 77 32 75 1 78 32 76 1 79 32 77 1 80 33 78 1 81 33 79 1 82 33 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 | 9.4567 Crash | -1.6409 Polar | 3.1155 FragIndex | 1 FragRMSD | 1.167