@MOLECULE BindingDB_16499 47 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.7568 18.9849 -8.1596 C 2 C 7.5855 20.4750 -7.7926 C 3 O 9.0056 18.4685 -7.6869 O 4 C 10.2536 18.7586 -8.1347 C 5 O 10.4383 19.6166 -9.1672 O 6 C 11.4006 18.1582 -7.4287 C 7 C 12.7894 18.1577 -8.0510 C 8 C 14.0081 17.9692 -7.2937 C 9 O 15.0434 18.3922 -7.7885 O 10 N 14.0105 17.4602 -6.0693 N 11 C 15.1360 17.2719 -5.1808 C 12 C 15.0222 15.9635 -4.5533 C 13 O 13.9717 15.6604 -4.0001 O 14 C 15.1637 18.4579 -4.1487 C 15 C 15.9783 18.1463 -2.8488 C 16 C 15.6752 19.7922 -4.7966 C 17 C 15.0318 21.0678 -4.2246 C 18 O 11.9435 16.9988 -8.0774 O 19 N 16.0618 15.1449 -4.4992 N 20 C 16.1388 13.8751 -3.8274 C 21 C 17.4753 13.1923 -4.2146 C 22 C 15.9838 14.0329 -2.3492 C 23 O 16.1854 12.9849 -1.5112 O 24 O 15.3222 15.1022 -1.8383 O 25 H 6.9572 18.4167 -7.6863 H 26 H 7.6754 18.8553 -9.2423 H 27 H 7.6868 20.6088 -6.7137 H 28 H 6.5924 20.8142 -8.0985 H 29 H 8.3351 21.0861 -8.2949 H 30 H 11.3217 18.0252 -6.3479 H 31 H 12.8849 18.5776 -9.0498 H 32 H 13.1469 17.2270 -5.6956 H 33 H 16.0797 17.2990 -5.7415 H 34 H 14.1281 18.6013 -3.8122 H 35 H 15.5254 17.3064 -2.2950 H 36 H 15.9805 19.0073 -2.1695 H 37 H 17.0090 17.8842 -3.0961 H 38 H 16.7611 19.8677 -4.6783 H 39 H 15.4819 19.7982 -5.8789 H 40 H 13.9906 21.1135 -4.5461 H 41 H 15.5463 21.9558 -4.5987 H 42 H 15.0734 21.0789 -3.1335 H 43 H 16.8622 15.4462 -4.9570 H 44 H 15.3405 13.2197 -4.1822 H 45 H 17.5577 13.0912 -5.3001 H 46 H 17.5382 12.1927 -3.7856 H 47 H 18.3256 13.7764 -3.8615 H @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 2 5 6 4 1 6 6 7 1 7 6 18 1 8 7 8 1 9 7 18 1 10 8 9 2 11 8 10 am 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 2 16 12 19 am 17 14 15 1 18 14 16 1 19 16 17 1 20 19 20 1 21 20 21 1 22 20 22 1 23 22 23 2 24 22 24 1 25 1 25 1 26 1 26 1 27 2 27 1 28 2 28 1 29 2 29 1 30 6 30 1 31 7 31 1 32 10 32 1 33 11 33 1 34 14 34 1 35 15 35 1 36 15 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 17 40 1 41 17 41 1 42 17 42 1 43 19 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @PROPERTY_DATA Total_Score | 3.5934 Crash | -1.8224 Polar | 2.9867 FragIndex | 1 FragRMSD | 0.438 @MOLECULE BindingDB_16500 56 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.7341 18.9630 -8.3955 C 2 C 7.5462 20.4254 -7.9401 C 3 O 8.9485 18.4172 -7.8763 O 4 C 10.2203 18.7127 -8.2531 C 5 O 10.4706 19.6046 -9.2406 O 6 C 11.3182 18.1198 -7.4834 C 7 C 12.7282 18.1593 -8.0525 C 8 C 13.9180 18.0587 -7.2391 C 9 O 14.9722 18.3581 -7.7899 O 10 N 13.8952 17.7203 -5.9541 N 11 C 15.0221 17.6206 -5.0646 C 12 C 15.0101 16.2561 -4.5354 C 13 O 14.0721 15.8730 -3.8482 O 14 C 15.0008 18.7540 -3.9796 C 15 C 16.2074 18.6353 -2.9972 C 16 C 14.9366 20.1710 -4.6478 C 17 C 15.2863 21.3813 -3.7452 C 18 O 11.9382 16.9635 -8.0642 O 19 N 16.0352 15.4520 -4.7830 N 20 C 16.2196 14.0878 -4.3606 C 21 C 16.2889 13.9679 -2.8853 C 22 O 16.2516 12.7483 -2.3039 O 23 O 16.3119 15.0464 -2.0651 O 24 C 17.4810 13.4423 -5.0548 C 25 C 17.1128 12.6882 -6.3636 C 26 C 18.6910 14.4273 -5.2514 C 27 C 18.8560 15.1043 -6.6448 C 28 H 6.9018 18.3719 -8.0065 H 29 H 7.7206 18.9028 -9.4872 H 30 H 7.6683 20.4977 -6.8573 H 31 H 6.5462 20.7758 -8.2040 H 32 H 8.2824 21.0747 -8.4186 H 33 H 11.2304 18.0828 -6.3949 H 34 H 12.8379 18.5474 -9.0695 H 35 H 13.0250 17.5346 -5.5699 H 36 H 15.9506 17.7569 -5.6291 H 37 H 14.0934 18.6286 -3.3877 H 38 H 16.2285 17.6485 -2.5333 H 39 H 16.1230 19.3653 -2.1899 H 40 H 17.1498 18.7955 -3.5268 H 41 H 15.6056 20.1976 -5.5171 H 42 H 13.9146 20.3383 -5.0145 H 43 H 14.7158 21.3447 -2.8143 H 44 H 15.0471 22.3122 -4.2686 H 45 H 16.3539 21.3931 -3.5120 H 46 H 16.7411 15.8302 -5.3252 H 47 H 15.3363 13.5330 -4.6790 H 48 H 17.8463 12.6565 -4.3806 H 49 H 16.3941 11.8910 -6.1490 H 50 H 18.0031 12.2265 -6.8020 H 51 H 16.6775 13.3781 -7.0908 H 52 H 18.6393 15.2170 -4.4958 H 53 H 19.6248 13.8791 -5.0607 H 54 H 19.1320 14.3640 -7.4004 H 55 H 19.6418 15.8623 -6.6031 H 56 H 17.9437 15.5962 -6.9714 H @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 2 5 6 4 1 6 6 7 1 7 6 18 1 8 7 8 1 9 7 18 1 10 8 9 2 11 8 10 am 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 2 16 12 19 am 17 14 15 1 18 14 16 1 19 16 17 1 20 19 20 1 21 20 21 1 22 20 24 1 23 21 22 2 24 21 23 1 25 24 25 1 26 24 26 1 27 26 27 1 28 1 28 1 29 1 29 1 30 2 30 1 31 2 31 1 32 2 32 1 33 6 33 1 34 7 34 1 35 10 35 1 36 11 36 1 37 14 37 1 38 15 38 1 39 15 39 1 40 15 40 1 41 16 41 1 42 16 42 1 43 17 43 1 44 17 44 1 45 17 45 1 46 19 46 1 47 20 47 1 48 24 48 1 49 25 49 1 50 25 50 1 51 25 51 1 52 26 52 1 53 26 53 1 54 27 54 1 55 27 55 1 56 27 56 1 @PROPERTY_DATA Total_Score | 5.6237 Crash | -2.3660 Polar | 3.2137 FragIndex | 1 FragRMSD | 0.488 @MOLECULE BindingDB_16501 51 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.5957 18.8759 -8.8891 C 2 C 7.0940 20.2543 -8.4136 C 3 O 8.7201 18.4345 -8.1238 O 4 C 10.0190 18.8088 -8.2391 C 5 O 10.4403 19.6717 -9.1874 O 6 C 10.9907 18.2644 -7.2973 C 7 C 12.1979 17.4998 -7.8037 C 8 C 13.3022 17.1298 -6.9535 C 9 O 13.4515 15.9320 -6.7177 O 10 N 14.1451 18.0535 -6.4912 N 11 C 15.3665 17.8056 -5.7632 C 12 C 15.2692 16.7545 -4.7460 C 13 O 14.2137 16.5517 -4.1506 O 14 C 15.9503 19.1470 -5.2142 C 15 C 14.9668 19.9467 -4.3188 C 16 O 11.0146 16.8269 -7.3290 O 17 N 16.3214 15.9798 -4.5240 N 18 C 16.3836 14.6959 -3.8643 C 19 C 15.4614 14.5042 -2.7182 C 20 O 14.9280 13.2804 -2.4777 O 21 O 15.1462 15.4924 -1.8580 O 22 C 17.8689 14.3557 -3.4835 C 23 C 18.7432 14.1224 -4.7551 C 24 O 17.1555 18.9334 -4.4718 O 25 C 18.5372 15.4256 -2.5522 C 26 C 19.6780 14.8886 -1.6486 C 27 H 6.7867 18.1507 -8.7481 H 28 H 7.8438 18.9043 -9.9562 H 29 H 6.8409 20.2123 -7.3533 H 30 H 6.2016 20.5414 -8.9760 H 31 H 7.8618 21.0142 -8.5602 H 32 H 11.0143 18.6480 -6.2775 H 33 H 12.3011 17.3405 -8.8807 H 34 H 13.9258 18.9714 -6.7151 H 35 H 16.0744 17.4524 -6.5231 H 36 H 16.1984 19.7841 -6.0690 H 37 H 14.0713 20.2251 -4.8846 H 38 H 15.4416 20.8763 -3.9725 H 39 H 14.6766 19.3576 -3.4463 H 40 H 17.1241 16.2198 -5.0217 H 41 H 16.0718 13.9722 -4.6210 H 42 H 17.8634 13.4051 -2.9425 H 43 H 18.3112 13.3354 -5.3774 H 44 H 19.7516 13.8058 -4.4902 H 45 H 18.8218 15.0276 -5.3606 H 46 H 17.8528 18.8379 -5.1528 H 47 H 18.9308 16.2590 -3.1462 H 48 H 17.7940 15.8546 -1.8793 H 49 H 19.2865 14.1496 -0.9457 H 50 H 20.1157 15.7136 -1.0743 H 51 H 20.4704 14.4252 -2.2406 H @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 2 5 6 4 1 6 6 7 1 7 6 16 1 8 7 8 1 9 7 16 1 10 8 9 2 11 8 10 am 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 2 16 12 17 am 17 14 15 1 18 14 24 1 19 17 18 1 20 18 19 1 21 18 22 1 22 19 20 2 23 19 21 1 24 22 23 1 25 22 25 1 26 25 26 1 27 1 27 1 28 1 28 1 29 2 29 1 30 2 30 1 31 2 31 1 32 6 32 1 33 7 33 1 34 10 34 1 35 11 35 1 36 14 36 1 37 15 37 1 38 15 38 1 39 15 39 1 40 17 40 1 41 18 41 1 42 22 42 1 43 23 43 1 44 23 44 1 45 23 45 1 46 24 46 1 47 25 47 1 48 25 48 1 49 26 49 1 50 26 50 1 51 26 51 1 @PROPERTY_DATA Total_Score | 3.6890 Crash | -1.4132 Polar | 3.5663 FragIndex | 1 FragRMSD | 1.021 @MOLECULE BindingDB_16502 59 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.7748 18.8729 -8.3082 C 2 C 10.2333 18.8895 -8.0958 C 3 O 10.4205 19.5688 -9.0984 O 4 C 11.3640 18.5000 -7.3028 C 5 C 12.5905 17.8483 -7.9145 C 6 C 13.8506 17.9435 -7.2182 C 7 O 14.8321 18.3127 -7.8560 O 8 N 13.9450 17.6783 -5.9165 N 9 C 15.1451 17.6150 -5.1222 C 10 C 15.1766 16.2432 -4.5730 C 11 O 14.0962 15.7854 -4.2113 O 12 C 15.1860 18.7255 -4.0038 C 13 C 16.5007 18.6047 -3.1703 C 14 O 11.5530 17.0684 -7.2982 O 15 N 9.0194 18.5532 -7.6799 N 16 C 7.4412 18.0140 -9.4754 C 17 C 6.6397 18.5377 -10.5150 C 18 C 7.8338 16.6539 -9.5475 C 19 C 7.4443 15.8519 -10.6345 C 20 C 6.6544 16.3908 -11.6680 C 21 C 6.2434 17.7327 -11.5955 C 22 C 15.0159 20.1677 -4.5900 C 23 C 15.3342 21.3146 -3.6004 C 24 C 18.4951 14.6107 -4.5632 C 25 C 17.5757 15.8005 -4.9195 C 26 C 16.2138 14.1044 -3.9033 C 27 C 17.5134 13.4374 -4.4314 C 28 N 16.2586 15.4482 -4.4591 N 29 C 16.1145 14.0727 -2.4133 C 30 O 16.0887 12.8836 -1.7655 O 31 O 15.9086 15.2143 -1.6983 O 32 H 6.9915 18.7205 -7.5624 H 33 H 7.7743 19.9381 -8.5773 H 34 H 11.4349 18.8964 -6.2953 H 35 H 12.5975 17.7506 -9.0031 H 36 H 13.1062 17.4972 -5.4494 H 37 H 16.0172 17.7793 -5.7607 H 38 H 14.3486 18.5535 -3.3219 H 39 H 16.6280 17.5954 -2.7559 H 40 H 16.4916 19.2978 -2.3229 H 41 H 17.3734 18.8325 -3.7925 H 42 H 8.9777 18.0841 -6.8310 H 43 H 6.3147 19.5096 -10.4775 H 44 H 8.3950 16.2345 -8.7962 H 45 H 7.7440 14.8696 -10.6870 H 46 H 6.3683 15.8093 -12.4552 H 47 H 5.6539 18.1267 -12.3300 H 48 H 15.6507 20.2780 -5.4776 H 49 H 13.9769 20.2954 -4.8984 H 50 H 14.8240 21.1678 -2.6416 H 51 H 14.9953 22.2585 -4.0339 H 52 H 16.4117 21.3881 -3.4303 H 53 H 19.2468 14.4215 -5.3436 H 54 H 19.0003 14.7885 -3.6028 H 55 H 17.9451 16.7127 -4.4300 H 56 H 17.5616 15.9431 -6.0098 H 57 H 15.3661 13.5368 -4.3128 H 58 H 17.3317 13.0065 -5.4283 H 59 H 17.9146 12.6544 -3.7743 H @BOND 1 1 15 1 2 1 16 1 3 2 3 2 4 4 2 1 5 2 15 am 6 4 5 1 7 4 14 1 8 5 6 1 9 5 14 1 10 6 7 2 11 6 8 am 12 8 9 1 13 9 10 1 14 9 12 1 15 10 11 2 16 10 28 am 17 12 13 1 18 12 22 1 19 16 17 2 20 16 18 1 21 17 21 1 22 18 19 2 23 19 20 1 24 20 21 2 25 22 23 1 26 24 25 1 27 24 27 1 28 25 28 1 29 26 27 1 30 26 28 1 31 26 29 1 32 29 30 2 33 29 31 1 34 1 32 1 35 1 33 1 36 4 34 1 37 5 35 1 38 8 36 1 39 9 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 13 41 1 44 15 42 1 45 17 43 1 46 18 44 1 47 19 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 23 50 1 53 23 51 1 54 23 52 1 55 24 53 1 56 24 54 1 57 25 55 1 58 25 56 1 59 26 57 1 60 27 58 1 61 27 59 1 @PROPERTY_DATA Total_Score | 5.6297 Crash | -1.7948 Polar | 3.0117 FragIndex | 1 FragRMSD | 0.215 @MOLECULE BindingDB_16504 69 71 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.8328 18.5464 -8.8343 C 2 C 10.1941 18.8329 -8.2159 C 3 O 10.4420 19.6028 -9.1355 O 4 C 11.2533 18.4684 -7.3075 C 5 C 12.5025 17.7928 -7.8555 C 6 C 13.7610 17.9382 -7.1513 C 7 O 14.7368 18.2862 -7.8069 O 8 N 13.8637 17.6828 -5.8486 N 9 C 15.0746 17.6594 -5.0676 C 10 C 15.1564 16.3320 -4.4461 C 11 O 14.1678 15.9940 -3.7956 O 12 C 15.1661 18.8411 -4.0276 C 13 C 16.5112 18.7756 -3.2392 C 14 O 11.4753 17.0601 -7.1713 O 15 N 8.9888 18.3255 -8.0196 N 16 C 14.9759 20.2455 -4.7076 C 17 C 15.3683 21.4569 -3.8329 C 18 C 18.4059 14.6286 -4.8310 C 19 C 17.4365 15.7811 -5.1699 C 20 C 16.2381 14.1913 -3.8435 C 21 C 17.4649 13.4787 -4.4755 C 22 N 16.2180 15.4941 -4.4693 N 23 C 16.2954 14.2699 -2.3610 C 24 O 17.4377 13.9884 -1.6690 O 25 O 15.1677 14.6022 -1.6652 O 26 C 7.0976 19.8633 -8.4835 C 27 C 5.9050 20.1439 -9.4212 C 28 C 14.9815 14.6709 -0.2425 C 29 C 14.7105 16.0655 0.1698 C 30 C 14.2867 18.7303 1.0152 C 31 C 15.4702 18.3782 0.3303 C 32 C 15.6788 17.0553 -0.0894 C 33 C 13.5277 16.4213 0.8753 C 34 C 13.3177 17.7509 1.2818 C 35 H 8.1102 18.5401 -9.8907 H 36 H 7.1499 17.7058 -8.6705 H 37 H 11.3378 18.9878 -6.3544 H 38 H 12.5230 17.5442 -8.9314 H 39 H 13.0288 17.4840 -5.3831 H 40 H 15.9168 17.7904 -5.7520 H 41 H 14.3557 18.7161 -3.3051 H 42 H 16.6707 17.7784 -2.8171 H 43 H 16.5057 19.5092 -2.4313 H 44 H 17.3541 18.9969 -3.8947 H 45 H 8.8778 17.7106 -7.2821 H 46 H 15.5317 20.2747 -5.6501 H 47 H 13.9250 20.3654 -4.9616 H 48 H 14.8217 21.4367 -2.8916 H 49 H 15.1158 22.3832 -4.3538 H 50 H 16.4475 21.4416 -3.6184 H 51 H 19.0698 14.3747 -5.6657 H 52 H 19.0166 14.9051 -3.9609 H 53 H 17.8772 16.7322 -4.8448 H 54 H 17.2624 15.8068 -6.2523 H 55 H 15.3487 13.6112 -4.1322 H 56 H 17.1605 12.9604 -5.3902 H 57 H 17.9372 12.7495 -3.8086 H 58 H 6.7288 19.7939 -7.4575 H 59 H 7.7934 20.7048 -8.5294 H 60 H 6.2573 20.2962 -10.4457 H 61 H 5.3815 21.0433 -9.0938 H 62 H 5.2003 19.3103 -9.4082 H 63 H 14.1578 13.9948 0.0131 H 64 H 15.8648 14.3055 0.2986 H 65 H 14.1362 19.6954 1.3268 H 66 H 16.1860 19.0909 0.1574 H 67 H 16.5501 16.8138 -0.5691 H 68 H 12.8260 15.7133 1.0905 H 69 H 12.4638 17.9954 1.7881 H @BOND 1 1 15 1 2 1 26 1 3 2 3 2 4 4 2 1 5 2 15 am 6 4 5 1 7 4 14 1 8 5 6 1 9 5 14 1 10 6 7 2 11 6 8 am 12 8 9 1 13 9 10 1 14 9 12 1 15 10 11 2 16 10 22 am 17 12 13 1 18 12 16 1 19 16 17 1 20 18 19 1 21 18 21 1 22 19 22 1 23 20 21 1 24 20 22 1 25 20 23 1 26 23 24 2 27 23 25 1 28 25 28 1 29 26 27 1 30 28 29 1 31 29 32 2 32 29 33 1 33 30 31 2 34 30 34 1 35 31 32 1 36 33 34 2 37 1 35 1 38 1 36 1 39 4 37 1 40 5 38 1 41 8 39 1 42 9 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 13 44 1 47 15 45 1 48 16 46 1 49 16 47 1 50 17 48 1 51 17 49 1 52 17 50 1 53 18 51 1 54 18 52 1 55 19 53 1 56 19 54 1 57 20 55 1 58 21 56 1 59 21 57 1 60 26 58 1 61 26 59 1 62 27 60 1 63 27 61 1 64 27 62 1 65 28 63 1 66 28 64 1 67 30 65 1 68 31 66 1 69 32 67 1 70 33 68 1 71 34 69 1 @PROPERTY_DATA Total_Score | 6.2681 Crash | -1.9049 Polar | 3.0969 FragIndex | 1 FragRMSD | 0.713 @MOLECULE BindingDB_16505 73 76 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.7512 18.8549 -8.0884 C 2 C 10.2186 18.9372 -7.9811 C 3 O 10.3692 19.5138 -9.0526 O 4 C 11.3795 18.5647 -7.2131 C 5 C 12.6326 17.9851 -7.8624 C 6 C 13.8963 18.0465 -7.1485 C 7 O 14.8966 18.3526 -7.7796 O 8 N 13.9709 17.7245 -5.8600 N 9 C 15.1648 17.6408 -5.0461 C 10 C 15.1833 16.2926 -4.4563 C 11 O 14.1776 15.9779 -3.8275 O 12 C 15.2290 18.7711 -3.9502 C 13 C 16.5352 18.6549 -3.1018 C 14 O 11.6074 17.1516 -7.3148 O 15 N 9.0297 18.6479 -7.4772 N 16 C 15.0764 20.1959 -4.5781 C 17 C 15.3637 21.3883 -3.6310 C 18 C 18.3546 14.4562 -4.8958 C 19 C 17.4496 15.6623 -5.1889 C 20 C 16.1615 14.0944 -3.9295 C 21 C 17.3456 13.3444 -4.5884 C 22 N 16.2090 15.4172 -4.5078 N 23 C 16.2216 14.1257 -2.4443 C 24 O 17.3833 13.8898 -1.7864 O 25 O 15.1063 14.4600 -1.7391 O 26 C 14.9456 14.5221 -0.3140 C 27 C 14.7333 15.9259 0.1155 C 28 C 14.3787 18.6136 0.9536 C 29 C 13.4050 17.6466 1.2544 C 30 C 13.5797 16.3139 0.8357 C 31 C 15.7121 16.9094 -0.1716 C 32 C 15.5340 18.2450 0.2385 C 33 C 7.5143 18.0004 -9.2817 C 34 C 6.7878 18.4879 -10.3908 C 35 C 6.5107 17.6505 -11.4923 C 36 C 6.9686 16.3226 -11.5019 C 37 C 7.6980 15.8267 -10.4071 C 38 C 7.9531 16.6537 -9.3021 C 39 H 6.9979 18.5840 -7.3429 H 40 H 7.6322 19.9200 -8.3087 H 41 H 11.4176 18.8557 -6.1621 H 42 H 12.6405 18.0106 -8.9503 H 43 H 13.1291 17.5103 -5.4166 H 44 H 16.0402 17.7782 -5.6839 H 45 H 14.3938 18.6265 -3.2689 H 46 H 16.6487 17.6541 -2.6918 H 47 H 16.5126 19.3401 -2.2547 H 48 H 17.4098 18.8845 -3.7139 H 49 H 9.0225 18.2345 -6.6002 H 50 H 15.7262 20.2907 -5.4531 H 51 H 14.0455 20.3229 -4.9221 H 52 H 14.8247 21.2740 -2.6877 H 53 H 15.0524 22.3229 -4.0987 H 54 H 16.4338 21.4639 -3.4202 H 55 H 18.9907 14.1995 -5.7469 H 56 H 18.9833 14.6590 -4.0227 H 57 H 17.9329 16.5777 -4.8364 H 58 H 17.2751 15.7349 -6.2667 H 59 H 15.2434 13.5753 -4.2252 H 60 H 17.0196 12.8809 -5.5272 H 61 H 17.7743 12.5671 -3.9501 H 62 H 14.0894 13.8946 -0.0508 H 63 H 15.8159 14.1159 0.2067 H 64 H 14.2470 19.5818 1.2516 H 65 H 12.5601 17.9174 1.7663 H 66 H 12.8598 15.6183 1.0670 H 67 H 16.5610 16.6563 -0.6809 H 68 H 16.2376 18.9470 0.0028 H 69 H 6.4394 19.4476 -10.4034 H 70 H 5.9682 18.0097 -12.2791 H 71 H 6.7657 15.7180 -12.3018 H 72 H 8.0293 14.8605 -10.4137 H 73 H 8.4694 16.2715 -8.5036 H @BOND 1 1 15 1 2 1 33 1 3 2 3 2 4 4 2 1 5 2 15 am 6 4 5 1 7 4 14 1 8 5 6 1 9 5 14 1 10 6 7 2 11 6 8 am 12 8 9 1 13 9 10 1 14 9 12 1 15 10 11 2 16 10 22 am 17 12 13 1 18 12 16 1 19 16 17 1 20 18 19 1 21 18 21 1 22 19 22 1 23 20 21 1 24 20 22 1 25 20 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 1 30 27 30 2 31 27 31 1 32 28 29 2 33 28 32 1 34 29 30 1 35 31 32 2 36 33 34 2 37 33 38 1 38 34 35 1 39 35 36 2 40 36 37 1 41 37 38 2 42 1 39 1 43 1 40 1 44 4 41 1 45 5 42 1 46 8 43 1 47 9 44 1 48 12 45 1 49 13 46 1 50 13 47 1 51 13 48 1 52 15 49 1 53 16 50 1 54 16 51 1 55 17 52 1 56 17 53 1 57 17 54 1 58 18 55 1 59 18 56 1 60 19 57 1 61 19 58 1 62 20 59 1 63 21 60 1 64 21 61 1 65 26 62 1 66 26 63 1 67 28 64 1 68 29 65 1 69 30 66 1 70 31 67 1 71 32 68 1 72 34 69 1 73 35 70 1 74 36 71 1 75 37 72 1 76 38 73 1 @PROPERTY_DATA Total_Score | 7.0043 Crash | -1.8618 Polar | 2.9331 FragIndex | 1 FragRMSD | 0.455 @MOLECULE BindingDB_16506 39 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.6884 18.9247 -8.4616 C 2 C 10.1986 18.7749 -8.2527 C 3 O 10.4642 19.6372 -9.2689 O 4 C 11.2912 18.2809 -7.4108 C 5 C 12.6954 18.0600 -7.9618 C 6 C 13.8531 17.9548 -7.0953 C 7 O 14.9407 18.2400 -7.5892 O 8 N 13.7489 17.5649 -5.8304 N 9 C 14.8081 17.4473 -4.8717 C 10 C 14.9598 16.0660 -4.4086 C 11 O 13.9424 15.5463 -3.9645 O 12 O 11.7414 16.9892 -7.8471 O 13 C 18.4246 14.7908 -4.4898 C 14 C 17.3747 15.8570 -4.8512 C 15 C 16.1997 13.9990 -3.9130 C 16 C 17.6048 13.5044 -4.3345 C 17 N 16.1071 15.3648 -4.3874 N 18 C 15.9672 13.9048 -2.4554 C 19 O 15.8530 12.6953 -1.8546 O 20 O 15.7600 15.0127 -1.7060 O 21 C 7.3887 20.3616 -7.9953 C 22 O 8.9227 18.4866 -7.8768 O 23 H 6.8895 18.2598 -8.1278 H 24 H 7.7217 18.8950 -9.5529 H 25 H 11.1704 18.3337 -6.3266 H 26 H 12.8426 18.3994 -8.9881 H 27 H 12.8560 17.3451 -5.5114 H 28 H 15.7492 17.8466 -5.2598 H 29 H 14.5367 18.0565 -4.0047 H 30 H 19.1999 14.6959 -5.2619 H 31 H 18.9078 15.0418 -3.5350 H 32 H 17.6477 16.7965 -4.3648 H 33 H 17.3389 16.0020 -5.9343 H 34 H 15.4614 13.3794 -4.4340 H 35 H 17.5494 12.9978 -5.3024 H 36 H 18.0686 12.8231 -3.6122 H 37 H 7.3244 20.3922 -6.9057 H 38 H 6.4412 20.7081 -8.4128 H 39 H 8.1834 21.0350 -8.3255 H @BOND 1 1 21 1 2 1 22 1 3 2 3 2 4 4 2 1 5 2 22 1 6 4 5 1 7 4 12 1 8 5 6 1 9 5 12 1 10 6 7 2 11 6 8 am 12 8 9 1 13 9 10 1 14 10 11 2 15 10 17 am 16 13 14 1 17 13 16 1 18 14 17 1 19 15 16 1 20 15 17 1 21 15 18 1 22 18 19 2 23 18 20 1 24 1 23 1 25 1 24 1 26 4 25 1 27 5 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 21 37 1 39 21 38 1 40 21 39 1 @PROPERTY_DATA Total_Score | 3.3730 Crash | -0.9334 Polar | 3.2882 FragIndex | 1 FragRMSD | 0.284 @MOLECULE BindingDB_16508 51 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.7847 18.9256 -8.2701 C 2 C 7.5071 20.3647 -7.7904 C 3 O 9.0233 18.4258 -7.7520 O 4 C 10.2717 18.7355 -8.1935 C 5 O 10.4702 19.5853 -9.2264 O 6 C 11.4230 18.2349 -7.4321 C 7 C 12.7755 17.9922 -8.0904 C 8 C 13.9734 18.0262 -7.2809 C 9 O 14.9899 18.4537 -7.8154 O 10 N 13.9896 17.5874 -6.0249 N 11 C 15.1172 17.5120 -5.1326 C 12 C 15.1536 16.1463 -4.5875 C 13 O 14.1063 15.7450 -4.0814 O 14 C 15.0273 18.6349 -4.0318 C 15 C 16.2131 18.5542 -3.0246 C 16 C 14.9164 20.0637 -4.6863 C 17 C 15.3332 21.2611 -3.7990 C 18 O 11.8355 16.9313 -7.8752 O 19 C 18.4887 14.6020 -4.4817 C 20 C 17.5409 15.6939 -5.0019 C 21 C 16.1965 13.9947 -3.9831 C 22 C 17.5736 13.3828 -4.3488 C 23 N 16.2317 15.3374 -4.5232 N 24 C 15.9338 13.9090 -2.5234 C 25 O 15.7956 12.7007 -1.9301 O 26 O 15.7748 15.0152 -1.7528 O 27 H 6.9869 18.2850 -7.9020 H 28 H 7.7949 18.8909 -9.3630 H 29 H 7.5487 20.4101 -6.6931 H 30 H 6.5069 20.6790 -8.1060 H 31 H 8.2344 21.0726 -8.1942 H 32 H 11.3707 18.2799 -6.3383 H 33 H 12.8274 18.3485 -9.1253 H 34 H 13.1343 17.3047 -5.6607 H 35 H 16.0321 17.7063 -5.6937 H 36 H 14.1099 18.4644 -3.4626 H 37 H 16.3161 17.5532 -2.6187 H 38 H 16.0482 19.2268 -2.1856 H 39 H 17.1474 18.8351 -3.5156 H 40 H 15.5407 20.0960 -5.5800 H 41 H 13.8833 20.2356 -4.9974 H 42 H 14.8232 21.2300 -2.8316 H 43 H 15.0817 22.2003 -4.2966 H 44 H 16.4108 21.2568 -3.6306 H 45 H 19.3206 14.4168 -5.1667 H 46 H 18.8893 14.8795 -3.5031 H 47 H 17.8747 16.6636 -4.6229 H 48 H 17.5419 15.7070 -6.0948 H 49 H 15.4175 13.4217 -4.4978 H 50 H 17.5109 12.8696 -5.3133 H 51 H 17.9589 12.6745 -3.6069 H @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 2 5 6 4 1 6 6 7 1 7 6 18 1 8 7 8 1 9 7 18 1 10 8 9 2 11 8 10 am 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 2 16 12 23 am 17 14 15 1 18 14 16 1 19 16 17 1 20 19 20 1 21 19 22 1 22 20 23 1 23 21 22 1 24 21 23 1 25 21 24 1 26 24 25 2 27 24 26 1 28 1 27 1 29 1 28 1 30 2 29 1 31 2 30 1 32 2 31 1 33 6 32 1 34 7 33 1 35 10 34 1 36 11 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 15 39 1 41 16 40 1 42 16 41 1 43 17 42 1 44 17 43 1 45 17 44 1 46 19 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 21 49 1 51 22 50 1 52 22 51 1 @PROPERTY_DATA Total_Score | 5.1547 Crash | -1.4114 Polar | 3.0380 FragIndex | 1 FragRMSD | 0.230 @MOLECULE BindingDB_16509 55 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.8179 18.4994 -8.9526 C 2 C 10.1531 18.7952 -8.2675 C 3 O 10.4413 19.5356 -9.1978 O 4 C 11.2012 18.4362 -7.3482 C 5 C 12.4619 17.7960 -7.9032 C 6 C 13.7053 17.9764 -7.2041 C 7 O 14.6753 18.3243 -7.8685 O 8 N 13.7987 17.7374 -5.9028 N 9 C 15.0106 17.6177 -5.1298 C 10 C 15.0437 16.2554 -4.5645 C 11 O 14.0183 15.8871 -3.9791 O 12 C 15.2033 18.7123 -4.0124 C 13 C 16.5825 18.5454 -3.2901 C 14 C 15.0377 20.1590 -4.5865 C 15 C 15.3588 21.3304 -3.6281 C 16 O 11.4443 17.0249 -7.2480 O 17 C 18.2176 14.4698 -5.1741 C 18 C 17.2752 15.6697 -5.3877 C 19 C 16.1920 14.1727 -3.8662 C 20 C 17.7026 13.8301 -3.8780 C 21 N 16.1032 15.4228 -4.5928 N 22 C 15.7012 14.1719 -2.4610 C 23 O 15.5730 13.0032 -1.7976 O 24 O 15.6087 15.3296 -1.7607 O 25 N 8.9371 18.3025 -8.0881 N 26 C 7.0358 19.7939 -8.6311 C 27 C 5.9362 20.0880 -9.6708 C 28 H 8.1560 18.5054 -9.9938 H 29 H 7.1408 17.6486 -8.8339 H 30 H 11.2527 18.9315 -6.3746 H 31 H 12.4982 17.5769 -8.9727 H 32 H 12.9732 17.4904 -5.4527 H 33 H 15.8442 17.7422 -5.8252 H 34 H 14.4228 18.5658 -3.2600 H 35 H 16.7955 17.5180 -2.9959 H 36 H 16.6094 19.1397 -2.3790 H 37 H 17.3935 18.8798 -3.9406 H 38 H 15.6598 20.2544 -5.4864 H 39 H 13.9944 20.2875 -4.8909 H 40 H 14.8028 21.2114 -2.6957 H 41 H 15.0749 22.2757 -4.0886 H 42 H 16.4239 21.3631 -3.4089 H 43 H 18.1229 13.7622 -6.0040 H 44 H 19.2623 14.7833 -5.0827 H 45 H 17.7561 16.6015 -5.0720 H 46 H 17.0224 15.7405 -6.4510 H 47 H 15.6412 13.4125 -4.4377 H 48 H 17.8725 12.7466 -3.8575 H 49 H 18.2254 14.2913 -3.0304 H 50 H 8.8078 17.7009 -7.3392 H 51 H 6.5736 19.6951 -7.6461 H 52 H 7.7209 20.6426 -8.5921 H 53 H 6.3710 20.2169 -10.6616 H 54 H 5.4063 21.0026 -9.4067 H 55 H 5.2197 19.2674 -9.7054 H @BOND 1 1 25 1 2 1 26 1 3 2 3 2 4 4 2 1 5 2 25 am 6 4 5 1 7 4 16 1 8 5 6 1 9 5 16 1 10 6 7 2 11 6 8 am 12 8 9 1 13 9 10 1 14 9 12 1 15 10 11 2 16 10 21 am 17 12 13 1 18 12 14 1 19 14 15 1 20 17 18 1 21 17 20 1 22 18 21 1 23 19 20 1 24 19 21 1 25 19 22 1 26 22 23 2 27 22 24 1 28 26 27 1 29 1 28 1 30 1 29 1 31 4 30 1 32 5 31 1 33 8 32 1 34 9 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 13 37 1 39 14 38 1 40 14 39 1 41 15 40 1 42 15 41 1 43 15 42 1 44 17 43 1 45 17 44 1 46 18 45 1 47 18 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 25 50 1 52 26 51 1 53 26 52 1 54 27 53 1 55 27 54 1 56 27 55 1 @PROPERTY_DATA Total_Score | 4.6000 Crash | -1.6450 Polar | 3.0416 FragIndex | 1 FragRMSD | 0.651 @MOLECULE BindingDB_16510 47 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.9738 14.9026 -0.1360 C 2 O 12.8547 15.6322 -0.3339 O 3 C 15.0555 14.9552 -1.1206 C 4 C 14.9059 14.0437 -2.3336 C 5 C 15.5588 14.3390 -3.5809 C 6 O 15.9166 13.3925 -4.2662 O 7 N 15.7216 15.6086 -3.9196 N 8 C 16.4163 16.2028 -5.0231 C 9 O 16.0480 18.4730 -5.2797 O 10 O 15.8501 13.7791 -1.2748 O 11 C 16.9028 15.3237 -6.2259 C 12 C 18.1715 14.3930 -6.0758 C 13 C 19.2431 14.7244 -7.1595 C 14 C 18.8229 14.3644 -4.6651 C 15 C 15.6250 17.3420 -5.4892 C 16 N 14.5291 17.1571 -6.2142 N 17 C 13.8508 18.2110 -6.9081 C 18 C 12.5712 17.7593 -7.6569 C 19 C 11.2277 18.1090 -6.9340 C 20 C 10.0821 18.3503 -7.9597 C 21 C 10.8048 17.0310 -5.8982 C 22 O 14.0423 14.0282 0.8967 O 23 H 15.5996 15.8909 -1.2674 H 24 H 14.1062 13.2980 -2.3330 H 25 H 15.3737 16.2438 -3.2771 H 26 H 17.3132 16.6195 -4.5626 H 27 H 16.0654 14.6999 -6.5543 H 28 H 17.0970 16.0185 -7.0568 H 29 H 17.8505 13.3670 -6.2822 H 30 H 18.7979 14.6968 -8.1580 H 31 H 20.0606 13.9966 -7.1247 H 32 H 19.6579 15.7292 -6.9844 H 33 H 19.1317 15.3709 -4.3728 H 34 H 19.6967 13.7142 -4.6560 H 35 H 18.1113 13.9830 -3.9257 H 36 H 14.2023 16.2540 -6.3290 H 37 H 13.6000 19.0093 -6.2115 H 38 H 14.5385 18.6285 -7.6457 H 39 H 12.5594 18.2649 -8.6303 H 40 H 12.6044 16.6860 -7.8695 H 41 H 11.3522 19.0490 -6.3885 H 42 H 10.3505 19.1629 -8.6399 H 43 H 9.1577 18.6314 -7.4489 H 44 H 9.8984 17.4450 -8.5481 H 45 H 10.7057 16.0524 -6.3816 H 46 H 9.8513 17.2909 -5.4377 H 47 H 11.5504 16.9520 -5.1008 H @BOND 1 1 2 2 2 3 1 1 3 1 22 1 4 3 4 1 5 3 10 1 6 4 5 1 7 4 10 1 8 5 6 2 9 5 7 am 10 7 8 1 11 8 11 1 12 8 15 1 13 9 15 2 14 11 12 1 15 12 13 1 16 12 14 1 17 15 16 am 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 19 21 1 23 3 23 1 24 4 24 1 25 7 25 1 26 8 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 13 32 1 33 14 33 1 34 14 34 1 35 14 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 19 41 1 42 20 42 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @PROPERTY_DATA Total_Score | 0.8619 Crash | -1.9381 Polar | 0.7170 FragIndex | 1 FragRMSD | 0.829 @MOLECULE BindingDB_50042427 67 68 0 0 0 SMALL NO_CHARGES @ATOM 1 C 15.4386 14.2189 -1.9988 C 2 C 15.5193 16.4672 -4.4950 C 3 C 14.6797 15.1605 -1.3809 C 4 N 16.2753 15.7232 -3.7006 N 5 C 14.5852 18.1986 -6.8450 C 6 C 15.9263 17.8523 -4.7449 C 7 C 16.0515 14.3536 -3.3260 C 8 N 15.7149 18.2696 -6.1100 N 9 N 14.8086 15.3496 -0.0720 N 10 O 15.5073 13.1241 -1.4457 O 11 O 14.4908 16.0260 -5.0023 O 12 O 14.6483 18.6410 -8.1178 O 13 O 13.8411 15.7804 -2.0316 O 14 O 13.4211 17.7894 -6.3043 O 15 C 15.3464 18.8104 -3.6480 C 16 C 14.0797 16.2769 0.7396 C 17 C 12.1489 17.6621 -6.9436 C 18 C 14.5240 17.7024 0.6450 C 19 C 11.0852 17.7100 -5.9139 C 20 C 17.4098 13.5635 -3.4313 C 21 C 15.7580 20.3175 -3.6648 C 22 C 10.8464 16.5722 -5.1080 C 23 C 10.3269 18.8852 -5.6663 C 24 C 13.7950 18.7280 1.2999 C 25 C 15.7325 18.0491 -0.0101 C 26 C 17.2952 20.5290 -3.7402 C 27 C 15.0217 21.1736 -4.7233 C 28 C 18.4770 14.1485 -4.3988 C 29 C 9.8735 16.6001 -4.0851 C 30 C 14.2463 20.0586 1.2781 C 31 C 16.1771 19.3863 -0.0435 C 32 C 9.3570 18.9144 -4.6391 C 33 C 9.1359 17.7734 -3.8487 C 34 C 15.4275 20.3871 0.5998 C 35 H 17.0593 16.1455 -3.3216 H 36 H 17.0151 17.8788 -4.6437 H 37 H 15.3581 13.8764 -4.0308 H 38 H 16.4911 18.6416 -6.5646 H 39 H 15.4639 14.8082 0.3854 H 40 H 14.2553 18.7393 -3.6479 H 41 H 15.6671 18.4169 -2.6782 H 42 H 13.0089 16.1864 0.5102 H 43 H 14.2055 15.9624 1.7841 H 44 H 12.0117 18.4569 -7.6866 H 45 H 12.1036 16.6985 -7.4673 H 46 H 17.8744 13.4686 -2.4400 H 47 H 17.1914 12.5459 -3.7933 H 48 H 15.4474 20.7170 -2.6929 H 49 H 11.3763 15.7116 -5.2598 H 50 H 10.4711 19.7279 -6.2235 H 51 H 12.9385 18.4992 1.8065 H 52 H 16.2993 17.3264 -0.4583 H 53 H 17.7937 19.9706 -2.9495 H 54 H 17.5317 21.5848 -3.6142 H 55 H 17.6843 20.2038 -4.7044 H 56 H 15.3901 20.9662 -5.7277 H 57 H 15.1803 22.2319 -4.5170 H 58 H 13.9488 20.9789 -4.6918 H 59 H 18.0411 14.3267 -5.3907 H 60 H 19.3076 13.4469 -4.4991 H 61 H 18.8626 15.0963 -4.0076 H 62 H 9.7097 15.7650 -3.5125 H 63 H 13.7103 20.7822 1.7561 H 64 H 17.0438 19.6248 -0.5242 H 65 H 8.8162 19.7681 -4.4654 H 66 H 8.4374 17.7954 -3.1003 H 67 H 15.7510 21.3563 0.5789 H @BOND 1 1 3 1 2 1 7 1 3 1 10 2 4 2 4 am 5 2 6 1 6 2 11 2 7 3 9 am 8 3 13 2 9 4 7 1 10 5 8 am 11 5 12 2 12 5 14 1 13 6 8 1 14 6 15 1 15 7 20 1 16 9 16 1 17 14 17 1 18 15 21 1 19 16 18 1 20 17 19 1 21 18 24 2 22 18 25 1 23 19 22 2 24 19 23 1 25 20 28 1 26 21 26 1 27 21 27 1 28 22 29 1 29 23 32 2 30 24 30 1 31 25 31 2 32 29 33 2 33 30 34 2 34 31 34 1 35 32 33 1 36 4 35 1 37 6 36 1 38 7 37 1 39 8 38 1 40 9 39 1 41 15 40 1 42 15 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 17 45 1 47 20 46 1 48 20 47 1 49 21 48 1 50 22 49 1 51 23 50 1 52 24 51 1 53 25 52 1 54 26 53 1 55 26 54 1 56 26 55 1 57 27 56 1 58 27 57 1 59 27 58 1 60 28 59 1 61 28 60 1 62 28 61 1 63 29 62 1 64 30 63 1 65 31 64 1 66 32 65 1 67 33 66 1 68 34 67 1 @PROPERTY_DATA Total_Score | 5.4504 Crash | -1.7335 Polar | 2.9616 FragIndex | 1 FragRMSD | 1.003 @MOLECULE BindingDB_50042430 80 82 0 0 0 SMALL NO_CHARGES @ATOM 1 C 15.0206 14.7181 -2.8895 C 2 C 16.2634 15.2028 -3.1360 C 3 N 16.6187 16.0189 -4.1566 N 4 C 11.8953 14.8575 -3.5151 C 5 N 12.8421 15.7091 -3.1241 N 6 C 9.3538 17.1848 -4.0524 C 7 C 13.9555 15.4849 -2.2348 C 8 C 10.9259 15.2563 -4.5433 C 9 N 9.8950 15.9738 -3.8320 N 10 O 14.8327 13.5354 -3.1489 O 11 C 18.0275 16.1974 -4.5016 C 12 C 15.6478 16.6943 -5.0144 C 13 O 17.1124 14.7598 -2.3683 O 14 O 11.8262 13.7287 -3.0315 O 15 O 8.4746 17.6397 -3.1181 O 16 O 9.7164 17.9934 -5.0696 O 17 C 11.6535 15.8942 -5.7960 C 18 C 9.3474 19.3695 -5.2652 C 19 C 15.5980 18.1775 -4.8724 C 20 C 18.5726 15.0153 -5.2385 C 21 C 7.8903 19.5420 -5.4838 C 22 C 13.4806 14.8916 -0.8702 C 23 C 11.0851 15.4681 -7.2026 C 24 C 15.4013 18.7749 -3.6034 C 25 C 15.6724 19.0347 -6.0043 C 26 C 18.5757 15.0015 -6.6558 C 27 C 19.0935 13.8891 -4.5537 C 28 C 7.3424 19.3523 -6.7746 C 29 C 7.0400 19.9451 -4.4349 C 30 C 9.9143 16.3695 -7.6923 C 31 C 12.1970 15.4008 -8.2841 C 32 C 14.0160 15.6602 0.3621 C 33 C 5.9692 19.5545 -7.0062 C 34 C 15.5622 20.4301 -5.8596 C 35 C 15.2919 20.1649 -3.4613 C 36 C 19.0954 13.9054 -7.3669 C 37 C 19.5931 12.7831 -5.2635 C 38 C 5.6661 20.1439 -4.6678 C 39 C 19.6021 12.7955 -6.6720 C 40 C 15.3669 21.0032 -4.5880 C 41 C 5.1270 19.9423 -5.9575 C 42 H 12.8068 16.5925 -3.5352 H 43 H 14.3385 16.4825 -2.0147 H 44 H 10.4278 14.3413 -4.8869 H 45 H 9.5065 15.4979 -3.0857 H 46 H 18.1795 17.0901 -5.1179 H 47 H 18.6205 16.3869 -3.6014 H 48 H 15.8389 16.4159 -6.0542 H 49 H 14.6344 16.3658 -4.8085 H 50 H 11.7357 16.9945 -5.6875 H 51 H 12.6883 15.5368 -5.8133 H 52 H 9.7103 19.9346 -4.4082 H 53 H 9.8745 19.7299 -6.1412 H 54 H 12.3843 14.9309 -0.8235 H 55 H 13.7756 13.8417 -0.7710 H 56 H 10.6886 14.4509 -7.1016 H 57 H 15.3531 18.1935 -2.7630 H 58 H 15.7943 18.6430 -6.9371 H 59 H 18.2045 15.7937 -7.1775 H 60 H 19.1241 13.8723 -3.5327 H 61 H 7.9342 19.0606 -7.5550 H 62 H 7.4063 20.0732 -3.4826 H 63 H 9.1198 16.4091 -6.9394 H 64 H 9.4819 15.9488 -8.6150 H 65 H 10.2784 17.3818 -7.9049 H 66 H 12.6362 16.3885 -8.4752 H 67 H 11.8108 15.0000 -9.2290 H 68 H 12.9952 14.7309 -7.9559 H 69 H 15.1110 15.6129 0.3898 H 70 H 13.6208 15.2085 1.2806 H 71 H 13.6985 16.7078 0.3247 H 72 H 5.5873 19.4126 -7.9484 H 73 H 15.6180 21.0342 -6.6810 H 74 H 15.1542 20.5787 -2.5321 H 75 H 19.0992 13.9204 -8.3907 H 76 H 19.9507 11.9667 -4.7606 H 77 H 5.0557 20.4194 -3.9010 H 78 H 19.9654 11.9967 -7.1885 H 79 H 15.2797 22.0124 -4.4791 H 80 H 4.1303 20.0884 -6.1278 H @BOND 1 1 2 1 2 1 7 1 3 1 10 2 4 2 3 am 5 2 13 2 6 3 11 1 7 3 12 1 8 4 5 am 9 4 8 1 10 4 14 2 11 5 7 1 12 6 9 am 13 6 15 2 14 6 16 1 15 7 22 1 16 8 9 1 17 8 17 1 18 11 20 1 19 12 19 1 20 16 18 1 21 17 23 1 22 18 21 1 23 19 24 2 24 19 25 1 25 20 26 2 26 20 27 1 27 21 28 1 28 21 29 2 29 22 32 1 30 23 30 1 31 23 31 1 32 24 35 1 33 25 34 2 34 26 36 1 35 27 37 2 36 28 33 2 37 29 38 1 38 33 41 1 39 34 40 1 40 35 40 2 41 36 39 2 42 37 39 1 43 38 41 2 44 5 42 1 45 7 43 1 46 8 44 1 47 9 45 1 48 11 46 1 49 11 47 1 50 12 48 1 51 12 49 1 52 17 50 1 53 17 51 1 54 18 52 1 55 18 53 1 56 22 54 1 57 22 55 1 58 23 56 1 59 24 57 1 60 25 58 1 61 26 59 1 62 27 60 1 63 28 61 1 64 29 62 1 65 30 63 1 66 30 64 1 67 30 65 1 68 31 66 1 69 31 67 1 70 31 68 1 71 32 69 1 72 32 70 1 73 32 71 1 74 33 72 1 75 34 73 1 76 35 74 1 77 36 75 1 78 37 76 1 79 38 77 1 80 39 78 1 81 40 79 1 82 41 80 1 @PROPERTY_DATA Total_Score | 5.9488 Crash | -2.3555 Polar | 1.1013 FragIndex | 1 FragRMSD | 1.128 @MOLECULE BindingDB_50042438 73 74 0 0 0 SMALL NO_CHARGES @ATOM 1 C 15.6615 14.2484 -1.9149 C 2 C 14.9705 15.2035 -1.2135 C 3 C 15.4411 16.4782 -4.4536 C 4 N 15.1882 15.5214 0.0878 N 5 N 16.2464 15.6684 -3.7769 N 6 C 14.4346 18.1637 -6.9011 C 7 C 15.9666 14.3218 -3.3510 C 8 C 15.9232 17.7829 -4.9100 C 9 N 15.6317 18.0986 -6.2759 N 10 O 15.7044 13.1257 -1.4122 O 11 O 14.0448 15.7349 -1.8231 O 12 C 14.3313 16.4942 0.7632 C 13 O 14.2779 16.1558 -4.6485 O 14 O 14.4341 18.6826 -8.1443 O 15 O 13.2847 17.7077 -6.3478 O 16 C 15.5075 18.9505 -3.9690 C 17 C 11.9679 17.5900 -6.9194 C 18 C 14.7208 17.9317 0.6353 C 19 C 10.9469 18.0778 -5.9646 C 20 C 16.3158 14.9982 0.8655 C 21 C 17.1706 13.4389 -3.8155 C 22 C 16.0200 20.3683 -4.4136 C 23 C 13.9227 18.9066 1.2874 C 24 C 15.8639 18.3763 -0.0768 C 25 C 10.1873 19.2383 -6.2563 C 26 C 10.6694 17.3450 -4.7840 C 27 C 15.9468 13.7710 1.7309 C 28 C 15.0187 21.4597 -3.9694 C 29 C 17.4487 20.7088 -3.9054 C 30 C 18.5236 14.1788 -3.9820 C 31 C 16.2014 19.7416 -0.1240 C 32 C 9.1869 19.6711 -5.3604 C 33 C 9.6796 17.7899 -3.8876 C 34 C 14.2618 20.2732 1.2383 C 35 C 15.4012 20.6916 0.5296 C 36 C 8.9321 18.9495 -4.1806 C 37 H 17.1210 16.0188 -3.5387 H 38 H 15.0852 13.9259 -3.8711 H 39 H 17.0153 17.7412 -4.8740 H 40 H 16.3936 18.3843 -6.8036 H 41 H 13.2944 16.3893 0.4165 H 42 H 14.2902 16.2664 1.8340 H 43 H 14.4174 18.9597 -3.9245 H 44 H 15.8739 18.7427 -2.9609 H 45 H 11.9156 18.1134 -7.8785 H 46 H 11.7779 16.5318 -7.1041 H 47 H 17.1605 14.7230 0.2281 H 48 H 16.7005 15.7808 1.5327 H 49 H 17.3149 12.6215 -3.1056 H 50 H 16.9175 12.9765 -4.7762 H 51 H 16.0412 20.4059 -5.5088 H 52 H 13.0882 18.6282 1.8101 H 53 H 16.4750 17.7123 -0.5578 H 54 H 10.3511 19.7758 -7.1132 H 55 H 11.1940 16.4898 -4.5602 H 56 H 15.2001 14.0359 2.4814 H 57 H 16.8360 13.4039 2.2483 H 58 H 15.5420 12.9680 1.1131 H 59 H 14.0599 21.2698 -4.4422 H 60 H 15.3571 22.4453 -4.2886 H 61 H 14.8880 21.4607 -2.8864 H 62 H 17.5094 20.6018 -2.8236 H 63 H 17.7148 21.7340 -4.1702 H 64 H 18.1874 20.0558 -4.3677 H 65 H 18.4536 14.9423 -4.7591 H 66 H 19.3007 13.4660 -4.2726 H 67 H 18.8215 14.6509 -3.0414 H 68 H 17.0366 20.0440 -0.6300 H 69 H 8.6417 20.5119 -5.5753 H 70 H 9.4943 17.2605 -3.0294 H 71 H 13.6854 20.9620 1.7249 H 72 H 15.6452 21.6845 0.4897 H 73 H 8.2004 19.2715 -3.5362 H @BOND 1 1 2 1 2 1 7 1 3 1 10 2 4 2 4 am 5 2 11 2 6 3 5 am 7 3 8 1 8 3 13 2 9 4 12 1 10 4 20 1 11 5 7 1 12 6 9 am 13 6 14 2 14 6 15 1 15 7 21 1 16 8 9 1 17 8 16 1 18 12 18 1 19 15 17 1 20 16 22 1 21 17 19 1 22 18 23 1 23 18 24 2 24 19 25 2 25 19 26 1 26 20 27 1 27 21 30 1 28 22 28 1 29 22 29 1 30 23 34 2 31 24 31 1 32 25 32 1 33 26 33 2 34 31 35 2 35 32 36 2 36 33 36 1 37 34 35 1 38 5 37 1 39 7 38 1 40 8 39 1 41 9 40 1 42 12 41 1 43 12 42 1 44 16 43 1 45 16 44 1 46 17 45 1 47 17 46 1 48 20 47 1 49 20 48 1 50 21 49 1 51 21 50 1 52 22 51 1 53 23 52 1 54 24 53 1 55 25 54 1 56 26 55 1 57 27 56 1 58 27 57 1 59 27 58 1 60 28 59 1 61 28 60 1 62 28 61 1 63 29 62 1 64 29 63 1 65 29 64 1 66 30 65 1 67 30 66 1 68 30 67 1 69 31 68 1 70 32 69 1 71 33 70 1 72 34 71 1 73 35 72 1 74 36 73 1 @PROPERTY_DATA Total_Score | 4.8411 Crash | -2.3481 Polar | 2.4532 FragIndex | 1 FragRMSD | 0.896