@MOLECULE BindingDB_13178 85 88 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.6682 -10.7448 -2.8380 C 2 N -8.5036 -9.6694 -1.8113 N 3 C -7.2277 -9.8530 -0.9882 C 4 C -7.3464 -9.7153 0.4718 C 5 C -6.1264 -8.8909 -1.5137 C 6 O -7.6893 -8.6367 0.9308 O 7 N -7.0756 -10.7493 1.2752 N 8 C -7.3491 -10.8967 2.6949 C 9 C -6.0854 -10.9768 3.4586 C 10 O -5.1383 -11.4655 2.8492 O 11 C -4.5819 -10.7327 5.3936 C 12 C -6.8037 -9.8822 5.5758 C 13 C -5.9740 -9.2400 6.7096 C 14 C -4.7791 -10.1945 6.8304 C 15 N -5.8712 -10.5957 4.7396 N 16 C -3.9580 -12.0572 5.4401 C 17 O -4.6246 -13.0533 5.1899 O 18 N -2.6697 -12.1467 5.7598 N 19 C -1.8625 -13.3367 5.7330 C 20 C 0.1393 -13.6824 7.9604 C 21 C -1.3891 -13.7455 8.2159 C 22 C -2.1270 -14.2588 6.9591 C 23 C 0.5162 -13.0979 6.6439 C 24 C -0.4287 -12.9309 5.5911 C 25 C 1.8666 -12.7309 6.4275 C 26 C -0.0050 -12.3528 4.3701 C 27 C 1.3318 -11.9658 4.1813 C 28 C 2.2679 -12.1560 5.2105 C 29 C -8.3222 -12.1382 2.9071 C 30 C -8.7767 -12.2449 4.3991 C 31 C -9.6222 -11.9603 2.0464 C 32 C -7.6519 -13.4974 2.5057 C 33 C -9.8010 -9.4795 -1.0864 C 34 O -6.6283 -9.1730 7.9927 O 35 C -7.5679 -8.1966 8.1870 C 36 C -8.8577 -8.5742 8.6207 C 37 C -7.2348 -6.8253 8.1275 C 38 C -8.1829 -5.8454 8.4835 C 39 C -9.4633 -6.2308 8.9243 C 40 C -9.8012 -7.5956 8.9929 C 41 H -7.7918 -10.7733 -3.4858 H 42 H -9.5391 -10.5624 -3.4737 H 43 H -8.7864 -11.7234 -2.3632 H 44 H -8.3739 -8.8097 -2.3602 H 45 H -6.8256 -10.8577 -1.1672 H 46 H -5.9723 -9.0417 -2.5829 H 47 H -5.1746 -9.0709 -1.0048 H 48 H -6.4120 -7.8508 -1.3608 H 49 H -6.6732 -11.5238 0.8420 H 50 H -7.8855 -10.0075 3.0269 H 51 H -3.9067 -10.0659 4.8469 H 52 H -7.5407 -10.5822 5.9968 H 53 H -7.3157 -9.0746 5.0453 H 54 H -5.5884 -8.2570 6.4021 H 55 H -5.0288 -11.0115 7.5239 H 56 H -3.8854 -9.6752 7.2003 H 57 H -2.2113 -11.3109 5.9560 H 58 H -2.1244 -13.9161 4.8423 H 59 H 0.5859 -13.0918 8.7666 H 60 H 0.5545 -14.6928 8.0168 H 61 H -1.5932 -14.4088 9.0609 H 62 H -1.7581 -12.7481 8.4714 H 63 H -3.1964 -14.3292 7.1695 H 64 H -1.7713 -15.2673 6.7315 H 65 H 2.5643 -12.8680 7.1641 H 66 H -0.6686 -12.2174 3.6041 H 67 H 1.6261 -11.5522 3.2926 H 68 H 3.2420 -11.8797 5.0743 H 69 H -7.9283 -12.4482 5.0503 H 70 H -9.5033 -13.0546 4.5351 H 71 H -9.2387 -11.3124 4.7253 H 72 H -10.0550 -10.9680 2.2014 H 73 H -10.3803 -12.7047 2.3075 H 74 H -9.4037 -12.0792 0.9830 H 75 H -7.3318 -13.4880 1.4616 H 76 H -8.3522 -14.3277 2.6342 H 77 H -6.7779 -13.6981 3.1287 H 78 H -10.6148 -9.2912 -1.7972 H 79 H -9.7646 -8.6181 -0.4204 H 80 H -10.0605 -10.3627 -0.5019 H 81 H -9.1042 -9.5641 8.6956 H 82 H -6.2948 -6.5361 7.8525 H 83 H -7.9365 -4.8561 8.4259 H 84 H -10.1470 -5.5198 9.1911 H 85 H -10.7306 -7.8752 9.3211 H @BOND 1 1 2 1 2 2 3 1 3 2 33 1 4 3 4 1 5 3 5 1 6 4 6 2 7 4 7 am 8 7 8 1 9 8 9 1 10 8 29 1 11 9 10 2 12 9 15 am 13 11 14 1 14 11 15 1 15 11 16 1 16 12 13 1 17 12 15 1 18 13 14 1 19 13 34 1 20 16 17 2 21 16 18 am 22 19 18 1 23 19 22 1 24 19 24 1 25 20 21 1 26 20 23 1 27 21 22 1 28 23 24 2 29 23 25 1 30 24 26 1 31 25 28 2 32 26 27 2 33 27 28 1 34 29 30 1 35 29 31 1 36 29 32 1 37 34 35 1 38 35 36 1 39 35 37 2 40 36 40 2 41 37 38 1 42 38 39 2 43 39 40 1 44 1 41 1 45 1 42 1 46 1 43 1 47 2 44 1 48 3 45 1 49 5 46 1 50 5 47 1 51 5 48 1 52 7 49 1 53 8 50 1 54 11 51 1 55 12 52 1 56 12 53 1 57 13 54 1 58 14 55 1 59 14 56 1 60 18 57 1 61 19 58 1 62 20 59 1 63 20 60 1 64 21 61 1 65 21 62 1 66 22 63 1 67 22 64 1 68 25 65 1 69 26 66 1 70 27 67 1 71 28 68 1 72 30 69 1 73 30 70 1 74 30 71 1 75 31 72 1 76 31 73 1 77 31 74 1 78 32 75 1 79 32 76 1 80 32 77 1 81 33 78 1 82 33 79 1 83 33 80 1 84 36 81 1 85 37 82 1 86 38 83 1 87 39 84 1 88 40 85 1 @PROPERTY_DATA Total_Score | 9.1985 Crash | -3.7434 Polar | 5.4869 FragIndex | 1 FragRMSD | 0.243