@MOLECULE BindingDB_13014 22 23 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.6252 46.2220 16.6627 C 2 C 27.0122 45.7171 15.5064 C 3 C 26.6027 44.3747 15.4467 C 4 C 26.8269 43.5183 16.5530 C 5 Cl 25.8511 43.8532 14.0153 Cl 6 Cl 26.3172 41.8948 16.4677 Cl 7 C 27.8394 45.3922 17.7843 C 8 C 27.4723 44.0183 17.7201 C 9 C 28.4645 45.9900 18.9969 C 10 C 27.7524 43.1291 18.8889 C 11 C 28.3231 45.1068 20.2590 C 12 N 28.6395 43.7095 19.9239 N 13 H 27.9041 47.2065 16.6853 H 14 H 26.8613 46.3469 14.7137 H 15 H 29.5254 46.1562 18.7890 H 16 H 28.0075 46.9582 19.2142 H 17 H 26.8049 42.8479 19.3545 H 18 H 28.2474 42.2189 18.5434 H 19 H 29.0133 45.4528 21.0322 H 20 H 27.3057 45.1707 20.6555 H 21 H 28.5752 43.1374 20.7671 H 22 H 29.6026 43.6718 19.5805 H @BOND 1 1 2 1 2 1 7 2 3 2 3 2 4 3 4 1 5 3 5 1 6 4 6 1 7 4 8 2 8 7 8 1 9 7 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 11 12 1 14 1 13 1 15 2 14 1 16 9 15 1 17 9 16 1 18 10 17 1 19 10 18 1 20 11 19 1 21 11 20 1 22 12 21 1 23 12 22 1 @PROPERTY_DATA Total_Score | 6.4914 Crash | -0.5508 Polar | 3.1311 FragIndex | 1 FragRMSD | 0.029 @MOLECULE BindingDB_50028901 28 29 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.4392 44.0430 17.7324 C 2 C 26.8137 43.5283 16.5559 C 3 N 28.7145 43.6961 19.8964 N 4 C 27.7000 43.1747 18.9231 C 5 C 27.8107 45.4128 17.7899 C 6 C 26.6384 44.3669 15.4260 C 7 C 27.5854 46.2389 16.6623 C 8 C 27.0280 45.7175 15.4873 C 9 C 28.3957 46.0448 18.9977 C 10 Cl 26.2510 41.9212 16.4928 Cl 11 C 28.4329 45.1164 20.2426 C 12 Cl 25.9402 43.8208 13.9757 Cl 13 C 30.1435 43.3665 19.5770 C 14 C 30.6040 43.5226 18.1113 C 15 H 28.5429 43.1655 20.7531 H 16 H 26.7467 43.0641 19.4543 H 17 H 28.0005 42.1731 18.6129 H 18 H 27.8485 47.2267 16.6811 H 19 H 26.8865 46.3427 14.6924 H 20 H 29.4097 46.3654 18.7607 H 21 H 27.8249 46.9403 19.2633 H 22 H 27.4594 45.1549 20.7414 H 23 H 29.1609 45.4967 20.9602 H 24 H 30.8034 43.9814 20.2010 H 25 H 30.3167 42.3304 19.8618 H 26 H 30.1039 42.7840 17.4835 H 27 H 31.6899 43.3461 18.0473 H 28 H 30.3723 44.5282 17.7346 H @BOND 1 1 2 2 2 1 4 1 3 1 5 1 4 2 6 1 5 2 10 1 6 3 4 1 7 3 11 1 8 3 13 1 9 5 7 2 10 5 9 1 11 6 8 2 12 6 12 1 13 7 8 1 14 9 11 1 15 13 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 11 22 1 24 11 23 1 25 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 14 28 1 @PROPERTY_DATA Total_Score | 8.4834 Crash | -1.1557 Polar | 3.5140 FragIndex | 1 FragRMSD | 0.060 @MOLECULE BindingDB_50028906 57 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.5467 44.1052 17.2527 C 2 C 28.2821 52.0914 20.7529 C 3 C 27.8448 53.0570 19.8010 C 4 C 26.8158 43.4987 16.1922 C 5 N 28.1363 44.4946 19.6331 N 6 N 28.9394 49.7318 21.4040 N 7 C 28.6635 50.7156 20.3141 C 8 C 27.5162 43.5549 18.6409 C 9 C 28.4060 52.4544 22.1205 C 10 C 28.3202 45.2753 16.9841 C 11 C 27.5203 54.3690 20.2260 C 12 C 26.7444 44.1374 14.9317 C 13 C 28.2089 45.9135 15.7315 C 14 C 28.0664 53.7647 22.5250 C 15 C 27.6338 54.7124 21.5829 C 16 C 27.4152 45.3548 14.7155 C 17 C 29.2652 45.8417 17.9994 C 18 C 28.8896 51.4921 23.1478 C 19 Cl 26.0605 41.9905 16.4160 Cl 20 Cl 27.7070 52.6516 18.1491 Cl 21 C 29.4998 44.8757 19.1786 C 22 C 29.7075 50.3327 22.5291 C 23 Cl 26.9919 55.5802 19.1582 Cl 24 Cl 25.8922 43.4857 13.6153 Cl 25 C 28.0237 44.1021 21.0704 C 26 C 29.5061 48.4401 20.8794 C 27 C 29.1235 47.2058 21.7251 C 28 C 27.4249 45.2231 21.9734 C 29 C 27.6703 46.6932 21.5131 C 30 H 27.5819 45.3448 19.5328 H 31 H 28.0322 49.4884 21.7953 H 32 H 27.8337 50.3035 19.7345 H 33 H 29.5382 50.8043 19.6631 H 34 H 26.4709 43.4092 18.9278 H 35 H 28.0142 42.5794 18.6575 H 36 H 28.7337 46.7705 15.5336 H 37 H 28.1463 54.0436 23.5039 H 38 H 27.4061 55.6578 21.9004 H 39 H 27.3652 45.8234 13.8119 H 40 H 30.2374 46.0691 17.5366 H 41 H 28.8454 46.7759 18.3758 H 42 H 29.5234 51.9998 23.8796 H 43 H 28.0219 51.0880 23.6790 H 44 H 30.0994 45.3691 19.9335 H 45 H 30.0658 44.0050 18.8434 H 46 H 29.8934 49.5899 23.3083 H 47 H 30.6756 50.7086 22.1787 H 48 H 27.4133 43.2071 21.1662 H 49 H 29.0033 43.8257 21.4833 H 50 H 29.1490 48.2488 19.8651 H 51 H 30.5962 48.5009 20.8129 H 52 H 29.8126 46.4251 21.4625 H 53 H 29.2630 47.4348 22.7799 H 54 H 26.3479 45.0672 22.0482 H 55 H 27.8447 45.1045 22.9742 H 56 H 26.9841 47.3487 22.0685 H 57 H 27.3889 46.7756 20.4620 H @BOND 1 1 4 2 2 1 8 1 3 1 10 1 4 2 3 2 5 2 7 1 6 2 9 1 7 3 11 1 8 3 20 1 9 4 12 1 10 4 19 1 11 5 8 1 12 5 21 1 13 5 25 1 14 6 7 1 15 6 22 1 16 6 26 1 17 9 14 2 18 9 18 1 19 10 13 2 20 10 17 1 21 11 15 2 22 11 23 1 23 12 16 2 24 12 24 1 25 13 16 1 26 14 15 1 27 17 21 1 28 18 22 1 29 25 28 1 30 26 27 1 31 27 29 1 32 28 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 7 33 1 37 8 34 1 38 8 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 @PROPERTY_DATA Total_Score | 2.4010 Crash | -9.2213 Polar | 1.4250 FragIndex | 1 FragRMSD | 0.895 @MOLECULE BindingDB_50028908 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.7504 52.0107 21.3927 C 2 C 27.3150 44.2394 17.3004 C 3 C 26.8534 43.2697 16.3671 C 4 C 29.9326 52.9043 22.4866 C 5 N 28.7753 49.7548 20.7629 N 6 N 28.0208 45.0842 19.5981 N 7 C 27.3757 43.9730 18.7905 C 8 C 29.8407 50.5181 21.5058 C 9 C 27.8382 45.4664 16.7935 C 10 C 29.5038 52.5393 20.0941 C 11 C 26.8583 43.5533 14.9774 C 12 C 29.8617 54.3029 22.2751 C 13 C 29.4327 53.9345 19.9052 C 14 C 27.8115 45.7441 15.4143 C 15 C 27.3221 44.7951 14.5134 C 16 C 29.6064 54.8065 20.9861 C 17 C 29.2282 51.6098 18.9582 C 18 C 28.6031 46.3848 17.6760 C 19 Cl 30.2650 52.3310 24.0553 Cl 20 Cl 26.3512 41.7364 16.8961 Cl 21 C 28.3377 50.4270 19.4302 C 22 C 29.2260 45.5597 18.8762 C 23 Cl 26.3567 42.4441 13.7966 Cl 24 Cl 30.0575 55.4389 23.5210 Cl 25 C 29.0643 48.2686 20.7611 C 26 C 28.1566 44.8394 21.0545 C 27 C 28.9417 45.8994 21.8775 C 28 C 28.4973 47.4008 21.9098 C 29 H 27.9403 49.8310 21.3528 H 30 H 27.3624 45.8586 19.5442 H 31 H 26.3637 43.8172 19.1598 H 32 H 27.9372 43.0472 18.9530 H 33 H 30.8269 50.2516 21.1161 H 34 H 29.8038 50.1899 22.5465 H 35 H 29.2386 54.3248 18.9802 H 36 H 28.2032 46.6136 15.0474 H 37 H 27.3533 44.9988 13.5102 H 38 H 29.5419 55.8152 20.8265 H 39 H 28.7410 52.1234 18.1232 H 40 H 30.1751 51.2215 18.6047 H 41 H 29.4457 46.8100 17.1226 H 42 H 27.9204 47.2283 18.0191 H 43 H 27.7106 49.9024 18.5970 H 44 H 27.5375 51.0108 19.8539 H 45 H 30.2116 45.7767 19.2891 H 46 H 29.6498 44.6771 18.3812 H 47 H 28.3420 48.0988 19.8329 H 48 H 30.1027 48.0216 20.5377 H 49 H 27.1420 44.7713 21.4628 H 50 H 28.6426 43.8724 21.2169 H 51 H 28.9251 45.5294 22.9041 H 52 H 29.9823 45.8540 21.5534 H 53 H 28.8736 47.8455 22.8329 H 54 H 27.4075 47.4593 21.9305 H @BOND 1 1 4 2 2 1 8 1 3 1 10 1 4 2 3 2 5 2 7 1 6 2 9 1 7 3 11 1 8 3 20 1 9 4 12 1 10 4 19 1 11 5 8 1 12 5 21 1 13 5 25 1 14 6 7 1 15 6 22 1 16 6 26 1 17 9 14 2 18 9 18 1 19 10 13 2 20 10 17 1 21 11 15 2 22 11 23 1 23 12 16 2 24 12 24 1 25 13 16 1 26 14 15 1 27 17 21 1 28 18 22 1 29 25 28 1 30 26 27 1 31 27 28 1 32 5 29 1 33 6 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 @PROPERTY_DATA Total_Score | 1.5564 Crash | -7.3974 Polar | 1.3027 FragIndex | 1 FragRMSD | 1.169 @MOLECULE BindingDB_50028909 31 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.4472 44.0395 17.7505 C 2 C 26.8180 43.5327 16.5683 C 3 N 28.6257 43.7115 19.9489 N 4 C 27.6499 43.1768 18.9504 C 5 C 27.7610 45.4227 17.8285 C 6 C 26.6780 44.3647 15.4270 C 7 C 27.5780 46.2463 16.6917 C 8 C 27.0664 45.7180 15.4988 C 9 C 28.3313 46.0445 19.0551 C 10 Cl 26.2294 41.9363 16.5047 Cl 11 C 28.2858 45.1206 20.2947 C 12 Cl 26.0284 43.8139 13.9539 Cl 13 N 31.9330 43.0084 18.0738 N 14 C 30.0836 43.4629 19.6689 C 15 C 30.5745 43.5905 18.2057 C 16 H 28.4644 43.1756 20.7990 H 17 H 26.6745 43.0612 19.4433 H 18 H 27.9626 42.1767 18.6556 H 19 H 27.8215 47.2419 16.7204 H 20 H 26.9525 46.3377 14.6870 H 21 H 29.3639 46.3284 18.8537 H 22 H 27.7863 46.9575 19.2858 H 23 H 27.2805 45.1401 20.7203 H 24 H 28.9531 45.5009 21.0684 H 25 H 32.5775 43.5043 18.7046 H 26 H 32.2219 43.1253 17.0926 H 27 H 31.9058 42.0042 18.3186 H 28 H 30.6983 44.1091 20.3022 H 29 H 30.3086 42.4347 19.9702 H 30 H 30.6012 44.6515 17.8922 H 31 H 29.9123 43.0498 17.5238 H @BOND 1 1 2 2 2 1 4 1 3 1 5 1 4 2 6 1 5 2 10 1 6 3 4 1 7 3 11 1 8 3 14 1 9 5 7 2 10 5 9 1 11 6 8 2 12 6 12 1 13 7 8 1 14 9 11 1 15 13 15 1 16 14 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 11 23 1 25 11 24 1 26 13 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 15 30 1 32 15 31 1 @PROPERTY_DATA Total_Score | 10.5797 Crash | -1.1985 Polar | 5.5161 FragIndex | 1 FragRMSD | 0.078 @MOLECULE BindingDB_50028910 60 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C 28.9298 53.8981 21.5124 C 2 C 27.6204 44.0515 17.2935 C 3 C 26.8832 43.4206 16.2570 C 4 C 29.2070 55.1195 22.1934 C 5 N 28.9542 51.3807 21.3393 N 6 N 28.2252 44.4588 19.6530 N 7 C 27.6698 43.4770 18.6711 C 8 C 28.9950 52.5847 22.2249 C 9 C 28.3352 45.2532 17.0024 C 10 C 28.5660 53.9311 20.1391 C 11 C 26.7465 44.0644 15.0007 C 12 C 29.1675 56.3536 21.4886 C 13 C 28.5570 55.1651 19.4463 C 14 C 28.1693 45.8979 15.7576 C 15 C 27.3714 45.3043 14.7630 C 16 C 28.8529 56.3621 20.1163 C 17 C 28.1872 52.7012 19.3923 C 18 C 29.2665 45.8742 17.9899 C 19 Cl 29.5886 55.1291 23.8555 Cl 20 Cl 26.1694 41.9047 16.4995 Cl 21 C 27.8696 51.5051 20.3224 C 22 C 29.5666 44.9268 19.1791 C 23 Cl 25.8424 43.4123 13.7222 Cl 24 Cl 29.4880 57.8547 22.2253 Cl 25 C 28.9655 50.0833 22.0964 C 26 C 28.1560 44.0906 21.1038 C 27 C 27.7163 45.2509 22.0709 C 28 C 29.0782 48.9052 21.1006 C 29 C 29.0492 47.4973 21.7399 C 30 C 27.7323 46.7004 21.5116 C 31 H 29.8339 51.4115 20.8113 H 32 H 27.6103 45.2628 19.5386 H 33 H 26.6456 43.2458 18.9737 H 34 H 28.2603 42.5584 18.6583 H 35 H 29.9409 52.5494 22.7699 H 36 H 28.1746 52.5551 22.9500 H 37 H 28.3151 55.2050 18.4514 H 38 H 28.6676 46.7738 15.5482 H 39 H 27.2763 45.7820 13.8636 H 40 H 28.8242 57.2491 19.5964 H 41 H 27.3060 52.8962 18.7788 H 42 H 29.0145 52.4354 18.7296 H 43 H 30.2290 46.1266 17.5127 H 44 H 28.8197 46.7984 18.3681 H 45 H 27.7924 50.6087 19.7031 H 46 H 26.8973 51.6541 20.8063 H 47 H 30.1387 45.4755 19.9328 H 48 H 30.1887 44.0811 18.8366 H 49 H 29.8322 50.0113 22.7719 H 50 H 28.0663 49.9885 22.7136 H 51 H 27.4557 43.2632 21.2554 H 52 H 29.1288 43.7186 21.4385 H 53 H 26.6942 45.0363 22.4012 H 54 H 28.3539 45.2163 22.9571 H 55 H 28.2765 48.9557 20.3640 H 56 H 30.0229 49.0145 20.5525 H 57 H 29.8694 46.9268 21.3212 H 58 H 29.2527 47.5681 22.8049 H 59 H 27.5251 46.6613 20.4437 H 60 H 26.9059 47.2525 21.9781 H @BOND 1 1 4 2 2 1 8 1 3 1 10 1 4 2 3 2 5 2 7 1 6 2 9 1 7 3 11 1 8 3 20 1 9 4 12 1 10 4 19 1 11 5 8 1 12 5 21 1 13 5 25 1 14 6 7 1 15 6 22 1 16 6 26 1 17 9 14 2 18 9 18 1 19 10 13 2 20 10 17 1 21 11 15 2 22 11 23 1 23 12 16 2 24 12 24 1 25 13 16 1 26 14 15 1 27 17 21 1 28 18 22 1 29 25 28 1 30 26 27 1 31 27 30 1 32 28 29 1 33 29 30 1 34 5 31 1 35 6 32 1 36 7 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 @PROPERTY_DATA Total_Score | 1.6850 Crash | -7.4801 Polar | 0.0071 FragIndex | 1 FragRMSD | 0.877 @MOLECULE BindingDB_50028911 66 69 0 0 0 SMALL NO_CHARGES @ATOM 1 C 26.0013 53.6028 16.9087 C 2 C 27.6372 44.2143 17.1970 C 3 C 26.7839 43.5496 16.2770 C 4 C 25.0820 54.6705 16.7041 C 5 N 28.1128 52.5816 17.9830 N 6 N 28.3503 44.8180 19.4756 N 7 C 27.7676 43.7544 18.6143 C 8 C 27.1285 53.7207 17.8899 C 9 C 28.3933 45.3449 16.7639 C 10 C 25.8091 52.3782 16.2080 C 11 C 26.6848 44.0414 14.9511 C 12 C 24.0064 54.5128 15.7944 C 13 C 24.7308 52.2300 15.3126 C 14 C 28.2488 45.8320 15.4537 C 15 C 27.4153 45.1756 14.5468 C 16 C 23.8419 53.2931 15.1004 C 17 C 26.7235 51.2318 16.4017 C 18 C 29.3465 46.0653 17.6440 C 19 Cl 25.2515 56.1368 17.5621 Cl 20 Cl 25.8891 42.1728 16.7408 Cl 21 C 27.4204 51.2752 17.7807 C 22 C 29.6641 45.2851 18.9341 C 23 Cl 25.7158 43.3052 13.7772 Cl 24 Cl 22.8747 55.7437 15.4695 Cl 25 C 28.3157 44.5396 20.9361 C 26 C 28.9394 52.6604 19.2411 C 27 C 29.6570 51.3759 19.7558 C 28 C 28.0917 45.8270 21.7665 C 29 C 28.7232 47.1113 21.1437 C 30 C 28.7888 48.2964 22.1305 C 31 C 29.5091 49.5898 21.6483 C 32 C 28.7624 50.3797 20.5550 C 33 H 28.7622 52.6906 17.1968 H 34 H 27.7004 45.5921 19.3457 H 35 H 26.7646 43.5347 19.0001 H 36 H 28.3718 42.8374 18.6587 H 37 H 27.7101 54.6142 17.6335 H 38 H 26.6644 53.8860 18.8718 H 39 H 24.5889 51.3469 14.8018 H 40 H 28.7759 46.6500 15.1479 H 41 H 27.3579 45.5260 13.5883 H 42 H 23.0625 53.1690 14.4439 H 43 H 26.1750 50.2819 16.3228 H 44 H 27.4834 51.2651 15.6154 H 45 H 30.2857 46.2620 17.1189 H 46 H 28.8941 47.0241 17.9085 H 47 H 28.1193 50.4451 17.7914 H 48 H 26.6836 51.1118 18.5746 H 49 H 30.2009 45.9661 19.5940 H 50 H 30.3322 44.4386 18.7179 H 51 H 27.4739 43.8719 21.1501 H 52 H 29.2459 44.0496 21.2469 H 53 H 29.7414 53.3860 19.0561 H 54 H 28.3231 53.0587 20.0576 H 55 H 30.1184 50.8565 18.9111 H 56 H 30.4769 51.7092 20.3994 H 57 H 27.0169 45.9849 21.8887 H 58 H 28.4907 45.6681 22.7657 H 59 H 29.7332 46.9394 20.7783 H 60 H 28.1132 47.4054 20.2813 H 61 H 27.7596 48.5534 22.4032 H 62 H 29.2972 47.9343 23.0269 H 63 H 29.6166 50.2443 22.5174 H 64 H 30.5106 49.3554 21.2797 H 65 H 27.9550 50.9373 21.0292 H 66 H 28.3135 49.6614 19.8701 H @BOND 1 1 4 2 2 1 8 1 3 1 10 1 4 2 3 2 5 2 7 1 6 2 9 1 7 3 11 1 8 3 20 1 9 4 12 1 10 4 19 1 11 5 8 1 12 5 21 1 13 5 26 1 14 6 7 1 15 6 22 1 16 6 25 1 17 9 14 2 18 9 18 1 19 10 13 2 20 10 17 1 21 11 15 2 22 11 23 1 23 12 16 2 24 12 24 1 25 13 16 1 26 14 15 1 27 17 21 1 28 18 22 1 29 25 28 1 30 26 27 1 31 27 32 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 32 65 1 69 32 66 1 @PROPERTY_DATA Total_Score | 1.4320 Crash | -8.2631 Polar | 0.0024 FragIndex | 1 FragRMSD | 1.093 @MOLECULE BindingDB_50028912 35 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.3731 44.0002 17.5897 C 2 C 26.7313 43.5133 16.4161 C 3 N 28.2579 43.8188 19.9878 N 4 C 27.4052 43.2391 18.8890 C 5 C 27.8564 45.3495 17.5938 C 6 C 26.6612 44.3200 15.2535 C 7 C 27.8128 46.1186 16.4117 C 8 C 29.6854 43.3776 20.1052 C 9 C 27.2249 45.6077 15.2525 C 10 C 28.4005 46.0293 18.8029 C 11 C 28.0891 45.2870 20.1204 C 12 Cl 25.9958 41.9806 16.4163 Cl 13 Cl 25.9170 43.8113 13.8179 Cl 14 C 30.7733 43.8830 19.2132 C 15 C 31.3062 43.0323 18.2392 C 16 C 31.4688 45.0851 19.4513 C 17 C 32.7753 45.2805 18.9524 C 18 C 32.6456 43.1417 17.8197 C 19 C 33.4022 44.2567 18.2192 C 20 H 27.8426 43.4359 20.8432 H 21 H 26.3779 43.2336 19.2626 H 22 H 27.6691 42.1789 18.7560 H 23 H 28.1868 47.0722 16.3948 H 24 H 29.9774 43.5430 21.1458 H 25 H 29.6902 42.2887 19.9844 H 26 H 27.1902 46.1933 14.4159 H 27 H 29.4801 46.1491 18.6861 H 28 H 27.9741 47.0307 18.8851 H 29 H 27.0540 45.4751 20.4009 H 30 H 28.7047 45.6903 20.9264 H 31 H 30.6491 42.4232 17.7757 H 32 H 31.0365 45.8032 20.0240 H 33 H 33.2839 46.1443 19.1517 H 34 H 33.0468 42.4543 17.1752 H 35 H 34.3658 44.3687 17.8912 H @BOND 1 1 2 2 2 1 4 1 3 1 5 1 4 2 6 1 5 2 12 1 6 3 4 1 7 3 8 1 8 3 11 1 9 5 7 2 10 5 10 1 11 6 9 2 12 6 13 1 13 7 9 1 14 8 14 1 15 10 11 1 16 14 15 2 17 14 16 1 18 15 18 1 19 16 17 2 20 17 19 1 21 18 19 2 22 3 20 1 23 4 21 1 24 4 22 1 25 7 23 1 26 8 24 1 27 8 25 1 28 9 26 1 29 10 27 1 30 10 28 1 31 11 29 1 32 11 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 18 34 1 37 19 35 1 @PROPERTY_DATA Total_Score | 4.0726 Crash | -5.9793 Polar | 2.1606 FragIndex | 1 FragRMSD | 0.264 @MOLECULE BindingDB_50028913 31 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.5142 44.0012 17.7056 C 2 C 26.8748 43.4986 16.5350 C 3 N 28.7689 43.6605 19.8901 N 4 C 27.8071 43.1153 18.8784 C 5 C 27.8562 45.3821 17.7735 C 6 C 26.6485 44.3524 15.4250 C 7 C 27.6305 46.2109 16.6551 C 8 C 27.0347 45.7038 15.4930 C 9 C 28.4644 46.0010 18.9820 C 10 Cl 26.3484 41.8775 16.4595 Cl 11 C 28.4450 45.0788 20.2248 C 12 Cl 25.9078 43.8155 13.9942 Cl 13 C 30.2254 43.3570 19.6595 C 14 C 30.8127 43.4557 18.2241 C 15 C 32.3212 43.1060 18.1652 C 16 H 28.5642 43.1338 20.7422 H 17 H 26.8565 42.9171 19.3826 H 18 H 28.1874 42.1496 18.5326 H 19 H 27.8903 47.2001 16.6832 H 20 H 26.8745 46.3450 14.7104 H 21 H 29.4917 46.2925 18.7529 H 22 H 27.9174 46.9112 19.2361 H 23 H 27.4406 45.1006 20.6573 H 24 H 29.1206 45.4760 20.9898 H 25 H 30.8269 43.9964 20.3072 H 26 H 30.3889 42.3305 20.0018 H 27 H 30.2717 42.7726 17.5688 H 28 H 30.6805 44.4644 17.8376 H 29 H 32.9177 43.8947 18.6408 H 30 H 32.6429 43.0080 17.1224 H 31 H 32.5220 42.1587 18.6766 H @BOND 1 1 2 2 2 1 4 1 3 1 5 1 4 2 6 1 5 2 10 1 6 3 4 1 7 3 11 1 8 3 13 1 9 5 7 2 10 5 9 1 11 6 8 2 12 6 12 1 13 7 8 1 14 9 11 1 15 13 14 1 16 14 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 11 23 1 25 11 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 @PROPERTY_DATA Total_Score | 9.6811 Crash | -1.3709 Polar | 3.5124 FragIndex | 1 FragRMSD | 0.083 @MOLECULE BindingDB_50029099 22 23 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.4483 43.9977 17.7208 C 2 C 26.8147 43.4742 16.5586 C 3 C 27.7825 45.3850 17.7830 C 4 C 27.5442 46.2039 16.6488 C 5 C 26.5923 44.3081 15.4375 C 6 C 26.9709 45.6600 15.4879 C 7 N 28.6326 43.6975 19.9170 N 8 C 27.7452 43.1118 18.8896 C 9 Cl 26.3027 41.8496 16.5001 Cl 10 Cl 27.8963 47.8650 16.6101 Cl 11 Cl 25.8639 43.7551 14.0059 Cl 12 C 28.4005 45.9734 19.0098 C 13 C 28.2869 45.0823 20.2682 C 14 H 26.8137 46.2665 14.6777 H 15 H 28.5879 43.1166 20.7549 H 16 H 29.5926 43.6865 19.5642 H 17 H 26.8019 42.8215 19.3603 H 18 H 28.2471 42.2052 18.5438 H 19 H 29.4572 46.1658 18.7995 H 20 H 27.9265 46.9278 19.2504 H 21 H 27.2702 45.1219 20.6708 H 22 H 28.9744 45.4381 21.0378 H @BOND 1 1 2 2 2 1 3 1 3 1 8 1 4 2 5 1 5 2 9 1 6 3 4 2 7 3 12 1 8 4 6 1 9 4 10 1 10 5 6 2 11 5 11 1 12 7 8 1 13 7 13 1 14 12 13 1 15 6 14 1 16 7 15 1 17 7 16 1 18 8 17 1 19 8 18 1 20 12 19 1 21 12 20 1 22 13 21 1 23 13 22 1 @PROPERTY_DATA Total_Score | 5.1049 Crash | -1.9020 Polar | 3.0304 FragIndex | 1 FragRMSD | 0.059 @MOLECULE BindingDB_50029101 22 23 0 0 0 SMALL NO_CHARGES @ATOM 1 C 26.7557 43.8321 15.4130 C 2 C 27.2293 45.1571 15.2900 C 3 C 27.4616 43.8099 17.7682 C 4 C 26.8749 43.1561 16.6498 C 5 C 27.8157 45.8112 16.3989 C 6 C 27.9792 45.1274 17.6341 C 7 N 27.9449 43.9520 20.2201 N 8 Cl 26.0579 43.0465 14.0659 Cl 9 Cl 27.1712 45.9240 13.7714 Cl 10 Cl 26.3439 41.5398 16.7755 Cl 11 Cl 28.3471 47.4223 16.2343 Cl 12 C 27.5494 43.1058 19.0801 C 13 C 28.6999 45.7869 18.7716 C 14 C 29.0769 44.8409 19.9365 C 15 H 27.1442 44.5264 20.4954 H 16 H 28.1895 43.3355 20.9898 H 17 H 26.5693 42.6994 19.3362 H 18 H 28.2530 42.2753 18.9953 H 19 H 29.6345 46.2283 18.4123 H 20 H 28.0697 46.5914 19.1551 H 21 H 29.3084 45.4236 20.8298 H 22 H 29.9588 44.2480 19.6809 H @BOND 1 1 2 2 2 1 4 1 3 1 8 1 4 2 5 1 5 2 9 1 6 3 4 2 7 3 6 1 8 3 12 1 9 4 10 1 10 5 6 2 11 5 11 1 12 6 13 1 13 7 12 1 14 7 14 1 15 13 14 1 16 7 15 1 17 7 16 1 18 12 17 1 19 12 18 1 20 13 19 1 21 13 20 1 22 14 21 1 23 14 22 1 @PROPERTY_DATA Total_Score | 2.8251 Crash | -3.3416 Polar | 2.3721 FragIndex | 1 FragRMSD | 0.560 @MOLECULE BindingDB_50029102 22 23 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.4093 44.0715 17.7246 C 2 N 27.9462 43.9229 20.1479 N 3 C 27.9474 45.3872 17.7225 C 4 C 26.7719 43.5756 16.5640 C 5 C 27.7779 46.1982 16.5783 C 6 C 26.6311 44.3854 15.4217 C 7 C 27.1192 45.7057 15.4383 C 8 C 27.5194 43.2040 18.9259 C 9 Cl 25.8577 43.7780 14.0428 Cl 10 C 29.0657 44.8589 19.9455 C 11 C 28.6700 45.9354 18.9031 C 12 H 27.1497 44.4625 20.4954 H 13 H 28.2107 43.2375 20.8560 H 14 H 26.3877 42.6264 16.5547 H 15 H 28.1484 47.1519 16.5650 H 16 H 27.0035 46.3186 14.6275 H 17 H 26.5432 42.7626 19.1412 H 18 H 28.2220 42.3934 18.7196 H 19 H 29.3078 45.3336 20.8990 H 20 H 29.9483 44.3078 19.6089 H 21 H 29.5847 46.4312 18.5694 H 22 H 28.0333 46.6842 19.3811 H @BOND 1 1 3 1 2 1 4 2 3 1 8 1 4 2 8 1 5 2 10 1 6 3 5 2 7 3 11 1 8 4 6 1 9 5 7 1 10 6 7 2 11 6 9 1 12 10 11 1 13 2 12 1 14 2 13 1 15 4 14 1 16 5 15 1 17 7 16 1 18 8 17 1 19 8 18 1 20 10 19 1 21 10 20 1 22 11 21 1 23 11 22 1 @PROPERTY_DATA Total_Score | 5.5357 Crash | -0.4998 Polar | 2.9163 FragIndex | 1 FragRMSD | 0.364 @MOLECULE BindingDB_50029107 22 23 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.4279 43.9680 17.6430 C 2 C 26.7992 43.4189 16.4958 C 3 N 27.9965 43.9461 20.0746 N 4 C 27.9598 45.2882 17.5837 C 5 C 27.5598 43.1695 18.8975 C 6 Cl 26.1796 41.8382 16.4572 Cl 7 C 27.1672 45.5006 15.2787 C 8 C 29.1159 44.8729 19.8154 C 9 C 27.7970 46.0521 16.4063 C 10 C 26.6742 44.1878 15.3201 C 11 C 28.7014 45.8897 18.7270 C 12 H 27.2000 44.5065 20.3962 H 13 H 28.2456 43.2982 20.8261 H 14 H 26.5869 42.7429 19.1582 H 15 H 28.2658 42.3475 18.7291 H 16 H 27.0878 46.0433 14.4183 H 17 H 29.3702 45.3946 20.7397 H 18 H 29.9916 44.3019 19.4943 H 19 H 28.1652 47.0036 16.3462 H 20 H 26.2298 43.7906 14.4844 H 21 H 29.6113 46.3709 18.3580 H 22 H 28.0677 46.6601 19.1757 H @BOND 1 1 2 2 2 1 4 1 3 1 5 1 4 2 6 1 5 2 10 1 6 3 5 1 7 3 8 1 8 4 9 2 9 4 11 1 10 7 9 1 11 7 10 2 12 8 11 1 13 3 12 1 14 3 13 1 15 5 14 1 16 5 15 1 17 7 16 1 18 8 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 11 22 1 @PROPERTY_DATA Total_Score | 5.8495 Crash | -0.2482 Polar | 2.5431 FragIndex | 1 FragRMSD | 0.419 @MOLECULE BindingDB_50029108 22 23 0 0 0 SMALL NO_CHARGES @ATOM 1 C 26.8299 43.2594 16.6177 C 2 C 26.7157 43.9784 15.4005 C 3 C 27.4469 43.8609 17.7514 C 4 C 27.2201 45.2913 15.3179 C 5 C 27.9974 45.1672 17.6342 C 6 C 27.8547 45.8765 16.4262 C 7 N 27.9795 43.9683 20.2012 N 8 Cl 25.9763 43.2770 14.0344 Cl 9 Cl 26.2281 41.6677 16.7185 Cl 10 Cl 27.1173 46.2186 13.9027 Cl 11 C 27.5481 43.1389 19.0565 C 12 C 28.7185 45.8271 18.7595 C 13 C 29.1155 44.8558 19.8960 C 14 H 28.2320 46.8250 16.3484 H 15 H 27.1926 44.5472 20.4999 H 16 H 28.2384 43.3480 20.9702 H 17 H 26.5680 42.7381 19.3270 H 18 H 28.2405 42.3000 18.9454 H 19 H 29.6352 46.2956 18.3896 H 20 H 28.0748 46.6125 19.1635 H 21 H 29.3808 45.4198 20.7922 H 22 H 29.9807 44.2571 19.5998 H @BOND 1 1 2 1 2 1 3 2 3 1 9 1 4 2 4 2 5 2 8 1 6 3 5 1 7 3 11 1 8 4 6 1 9 4 10 1 10 5 6 2 11 5 12 1 12 7 11 1 13 7 13 1 14 12 13 1 15 6 14 1 16 7 15 1 17 7 16 1 18 11 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 13 21 1 23 13 22 1 @PROPERTY_DATA Total_Score | 3.1599 Crash | -2.8356 Polar | 2.4690 FragIndex | 1 FragRMSD | 0.491