@MOLECULE BindingDB_15653 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 40.9225 51.9374 61.1872 C 2 C 40.2924 51.7970 59.0198 C 3 C 39.6586 50.6527 59.6130 C 4 N 41.0117 52.5147 59.8776 N 5 C 41.6943 53.7959 59.6840 C 6 C 42.4169 54.0471 57.1756 C 7 C 43.9104 53.9390 57.5749 C 8 C 44.0770 53.1166 58.8933 C 9 C 43.2182 53.7278 60.0331 C 10 C 41.5332 54.5853 58.3377 C 11 O 40.1847 51.9721 57.8050 O 12 C 39.6997 50.9820 61.1167 C 13 C 38.4619 51.6136 61.5889 C 14 O 38.2414 52.7626 61.2323 O 15 N 37.5745 50.9130 62.2883 N 16 C 36.3832 51.3772 62.7826 C 17 C 34.9832 53.1519 63.7315 C 18 C 36.2384 52.6859 63.3160 C 19 C 35.2550 50.5201 62.7809 C 20 C 33.9976 50.9854 63.2095 C 21 C 33.8641 52.3025 63.6892 C 22 Cl 32.6275 49.9982 63.1417 Cl 23 H 41.8431 51.3757 61.3842 H 24 H 40.8043 52.6985 61.9747 H 25 H 38.6457 50.5101 59.2281 H 26 H 40.2626 49.7692 59.3810 H 27 H 41.2461 54.4757 60.4284 H 28 H 42.3141 54.7106 56.3087 H 29 H 42.0592 53.0698 56.8677 H 30 H 44.4656 53.4370 56.7637 H 31 H 44.3318 54.9482 57.7190 H 32 H 43.7764 52.0778 58.7291 H 33 H 45.1341 53.1243 59.1803 H 34 H 43.5801 54.7510 60.2261 H 35 H 43.3741 53.1607 60.9630 H 36 H 40.4906 54.6213 58.0411 H 37 H 41.8420 55.6267 58.5218 H 38 H 39.9129 50.0748 61.6880 H 39 H 37.7317 49.9536 62.3616 H 40 H 34.8844 54.1111 64.0836 H 41 H 37.0413 53.3169 63.3902 H 42 H 35.3434 49.5729 62.4009 H 43 H 32.9530 52.6537 63.9862 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 19 20 1 23 20 21 2 24 20 22 1 25 1 23 1 26 1 24 1 27 3 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 12 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 21 43 1 @PROPERTY_DATA Total_Score | 4.9343 Crash | -1.6240 Polar | 1.6673 FragIndex | 1 FragRMSD | 0.832 @MOLECULE BindingDB_15654 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 41.0783 51.7334 61.1208 C 2 C 40.2286 51.8856 59.0326 C 3 C 39.7859 50.5807 59.4309 C 4 N 41.0296 52.4912 59.9020 N 5 C 41.5613 53.8553 59.7939 C 6 C 42.4256 54.1034 57.3456 C 7 C 43.8821 54.2787 57.8307 C 8 C 44.0865 53.5469 59.1817 C 9 C 43.0569 54.0401 60.2427 C 10 C 41.4083 54.5790 58.4074 C 11 O 39.7914 52.3711 57.9996 O 12 C 40.1044 50.5331 60.9359 C 13 C 38.8802 50.5588 61.7495 C 14 O 38.5944 49.5525 62.3929 O 15 N 38.0694 51.6181 61.7654 N 16 C 36.8473 51.6539 62.3611 C 17 C 35.4079 52.4359 64.1757 C 18 C 36.6453 52.4510 63.5112 C 19 C 35.7605 50.9163 61.8443 C 20 C 34.5203 50.9126 62.5012 C 21 C 34.3368 51.6664 63.6766 C 22 Cl 32.8692 51.5915 64.5081 Cl 23 H 42.0945 51.3626 61.2874 H 24 H 40.7829 52.3504 61.9848 H 25 H 38.7233 50.4225 59.2066 H 26 H 40.3709 49.8276 58.8858 H 27 H 40.9678 54.4370 60.4993 H 28 H 42.2757 54.6899 56.4296 H 29 H 42.2354 53.0511 57.1114 H 30 H 44.5607 53.8680 57.0838 H 31 H 44.1052 55.3413 57.9469 H 32 H 43.9828 52.4701 59.0403 H 33 H 45.1019 53.7404 59.5407 H 34 H 43.2478 55.1053 60.4215 H 35 H 43.2656 53.5361 61.1895 H 36 H 40.4120 54.4622 57.9893 H 37 H 41.5380 55.6569 58.5536 H 38 H 40.6534 49.6029 61.1517 H 39 H 38.3828 52.4335 61.3351 H 40 H 35.2875 52.9813 65.0308 H 41 H 37.4156 53.0030 63.8920 H 42 H 35.8736 50.3603 60.9904 H 43 H 33.7521 50.3534 62.1216 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 19 20 1 23 20 21 2 24 21 22 1 25 1 23 1 26 1 24 1 27 3 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 12 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 @PROPERTY_DATA Total_Score | 4.2052 Crash | -1.6618 Polar | 1.4103 FragIndex | 1 FragRMSD | 1.243 @MOLECULE BindingDB_15668 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 40.0666 52.4014 60.3520 C 2 C 41.6284 50.7766 60.1997 C 3 C 40.4366 50.0196 60.4420 C 4 N 41.4501 52.0913 60.1460 N 5 C 42.5412 53.0777 60.1722 C 6 C 41.7948 55.2993 58.9224 C 7 C 42.8333 55.0118 57.8018 C 8 C 43.1035 53.4916 57.6682 C 9 C 43.5843 52.8883 59.0174 C 10 C 42.1978 54.6164 60.2648 C 11 O 42.7124 50.2090 60.2285 O 12 C 39.2843 51.0538 60.3705 C 13 C 38.2103 50.9123 61.3692 C 14 O 37.9803 49.7973 61.8526 O 15 N 37.4951 51.9503 61.7934 N 16 C 36.4498 51.9554 62.6753 C 17 C 34.1788 51.3182 63.3384 C 18 C 35.2964 51.1570 62.4936 C 19 C 36.4837 52.9014 63.7286 C 20 C 35.3620 53.0543 64.5701 C 21 C 34.2187 52.2627 64.3769 C 22 Cl 37.8775 53.8169 64.0546 Cl 23 Cl 32.7828 50.3856 63.1165 Cl 24 H 39.9721 52.9206 61.3176 H 25 H 39.6762 53.0427 59.5574 H 26 H 40.3302 49.2465 59.6717 H 27 H 40.5157 49.5386 61.4286 H 28 H 43.0754 52.8617 61.1102 H 29 H 41.7408 56.3881 59.0804 H 30 H 40.8171 54.9352 58.5798 H 31 H 42.4487 55.3862 56.8451 H 32 H 43.7740 55.5283 58.0298 H 33 H 42.1895 52.9699 57.3454 H 34 H 43.8754 53.3264 56.9065 H 35 H 44.5242 53.3829 59.3041 H 36 H 43.8252 51.8367 58.8404 H 37 H 41.4153 54.7924 61.0119 H 38 H 43.0988 55.1306 60.6360 H 39 H 38.7969 50.9206 59.3898 H 40 H 37.7676 52.8268 61.4661 H 41 H 35.2543 50.4902 61.7259 H 42 H 35.3793 53.7273 65.3365 H 43 H 33.4157 52.3785 64.9926 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 17 23 1 23 19 20 1 24 19 22 1 25 20 21 2 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 12 39 1 42 15 40 1 43 18 41 1 44 20 42 1 45 21 43 1 @PROPERTY_DATA Total_Score | 2.8313 Crash | -1.6989 Polar | 0.0055 FragIndex | 1 FragRMSD | 1.488 @MOLECULE BindingDB_15669 46 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C 40.0328 52.0410 59.1026 C 2 C 41.7481 51.2249 60.2998 C 3 C 40.7187 50.2372 60.5026 C 4 N 41.3732 52.2611 59.5557 N 5 C 42.1628 53.3954 59.0676 C 6 C 44.4227 54.6915 59.0190 C 7 C 43.6953 56.0110 59.3693 C 8 C 42.2453 55.9896 58.8333 C 9 C 41.4571 54.7612 59.3601 C 10 C 43.6439 53.4614 59.5610 C 11 O 42.8723 50.9966 60.7142 O 12 C 39.4402 50.9854 60.0725 C 13 C 38.7108 51.5796 61.2010 C 14 O 39.2429 52.4240 61.9254 O 15 N 37.4608 51.2061 61.4437 N 16 C 36.5785 51.6780 62.3828 C 17 C 35.9333 53.3507 64.0680 C 18 C 36.8257 52.8855 63.0787 C 19 C 35.3630 50.9772 62.6231 C 20 C 34.4726 51.4545 63.6147 C 21 C 34.7645 52.6172 64.3434 C 22 Cl 36.2654 54.7628 64.9340 Cl 23 C 34.9994 49.7699 61.8419 C 24 H 39.4099 52.9390 59.0849 H 25 H 40.0706 51.6436 58.0845 H 26 H 40.9029 49.3833 59.8427 H 27 H 40.6782 49.8876 61.5442 H 28 H 42.2129 53.2874 57.9796 H 29 H 44.5326 54.6132 57.9343 H 30 H 45.4251 54.7108 59.4539 H 31 H 43.6812 56.1473 60.4558 H 32 H 44.2375 56.8562 58.9317 H 33 H 41.7346 56.9086 59.1331 H 34 H 42.2655 55.9647 57.7399 H 35 H 40.4787 54.8032 58.8805 H 36 H 41.3098 54.8680 60.4376 H 37 H 43.6634 53.5062 60.6517 H 38 H 44.1776 52.5651 59.2410 H 39 H 38.7787 50.3085 59.5118 H 40 H 37.1282 50.4784 60.8922 H 41 H 37.6738 53.4286 62.8449 H 42 H 33.6007 50.9550 63.8169 H 43 H 34.1214 52.9244 65.0805 H 44 H 34.9172 50.0496 60.7873 H 45 H 34.0484 49.3351 62.1557 H 46 H 35.7757 49.0076 61.9524 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 17 22 1 23 19 20 1 24 19 23 1 25 20 21 2 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 12 39 1 42 15 40 1 43 18 41 1 44 20 42 1 45 21 43 1 46 23 44 1 47 23 45 1 48 23 46 1 @PROPERTY_DATA Total_Score | 2.4844 Crash | -1.9819 Polar | 0.0006 FragIndex | 1 FragRMSD | 1.290 @MOLECULE BindingDB_15671 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 41.0633 51.7593 60.8555 C 2 C 40.2259 51.4895 58.7629 C 3 C 39.5673 50.4438 59.4911 C 4 N 41.0279 52.2415 59.5046 N 5 C 41.7697 53.3985 59.0294 C 6 C 44.0548 54.5847 58.8909 C 7 C 43.4064 55.8983 59.3908 C 8 C 41.9021 55.9763 59.0200 C 9 C 41.1270 54.7278 59.5267 C 10 C 43.2840 53.3367 59.3974 C 11 O 40.0211 51.6423 57.5632 O 12 C 39.8041 50.8600 60.9621 C 13 C 38.6535 51.5710 61.5215 C 14 O 38.3721 52.6820 61.0770 O 15 N 37.8676 50.9818 62.4143 N 16 C 36.7092 51.5135 62.9175 C 17 C 34.2653 52.5752 63.8324 C 18 C 35.4666 53.2437 64.1079 C 19 C 36.7035 52.7254 63.6696 C 20 C 35.4944 50.8051 62.6802 C 21 C 34.2791 51.3593 63.1379 C 22 C 35.4643 49.5157 61.9357 C 23 C 37.9585 53.4316 64.0431 C 24 H 41.9673 51.1599 61.0021 H 25 H 41.0531 52.5664 61.5980 H 26 H 38.5079 50.3701 59.2336 H 27 H 40.0510 49.4876 59.2741 H 28 H 41.7272 53.4294 57.9341 H 29 H 44.0727 54.5808 57.7985 H 30 H 45.0880 54.5354 59.2434 H 31 H 43.5115 55.9643 60.4807 H 32 H 43.9305 56.7523 58.9576 H 33 H 41.4668 56.8760 59.4643 H 34 H 41.7987 56.0569 57.9354 H 35 H 40.0932 54.7844 59.1747 H 36 H 41.1064 54.7508 60.6197 H 37 H 43.4026 53.2739 60.4828 H 38 H 43.7272 52.4379 58.9596 H 39 H 40.0311 49.9760 61.5724 H 40 H 38.0397 50.0429 62.5952 H 41 H 33.3784 52.9593 64.1610 H 42 H 35.4270 54.1102 64.6467 H 43 H 33.3875 50.8863 62.9657 H 44 H 35.7914 49.6768 60.9067 H 45 H 34.4660 49.0745 61.9070 H 46 H 36.1305 48.7928 62.4111 H 47 H 38.6268 52.7381 64.5631 H 48 H 37.7728 54.2819 64.7034 H 49 H 38.4592 53.8094 63.1523 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 19 2 19 16 20 1 20 17 18 2 21 17 21 1 22 18 19 1 23 19 23 1 24 20 21 2 25 20 22 1 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 12 39 1 42 15 40 1 43 17 41 1 44 18 42 1 45 21 43 1 46 22 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 23 49 1 @PROPERTY_DATA Total_Score | 6.6115 Crash | -1.1706 Polar | 1.0046 FragIndex | 1 FragRMSD | 0.352 @MOLECULE BindingDB_15674 46 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C 40.0310 52.2889 59.6082 C 2 C 41.5281 50.9690 60.6712 C 3 C 40.3368 50.1744 60.7247 C 4 N 41.3670 52.1536 60.0998 N 5 C 42.4401 53.1310 60.0057 C 6 C 41.6694 55.0204 58.3556 C 7 C 42.7617 54.5772 57.3484 C 8 C 43.1091 53.0739 57.4830 C 9 C 43.5119 52.7208 58.9409 C 10 C 42.0183 54.6319 59.8146 C 11 O 42.5846 50.5082 61.0863 O 12 C 39.2295 51.1839 60.3536 C 13 C 38.4888 51.6752 61.5178 C 14 O 38.9991 52.5526 62.2073 O 15 N 37.2533 51.2274 61.7293 N 16 C 36.2471 51.5840 62.6099 C 17 C 34.0855 52.2938 64.3185 C 18 C 35.2304 53.0996 64.2639 C 19 C 36.3084 52.7291 63.4547 C 20 C 35.0759 50.7580 62.6758 C 21 C 33.9970 51.1298 63.5272 C 22 C 34.9966 49.5238 61.8433 C 23 Cl 32.5679 50.2338 63.7194 Cl 24 H 39.5953 53.2742 59.7981 H 25 H 40.0238 52.1033 58.5320 H 26 H 40.4062 49.3689 59.9881 H 27 H 40.1730 49.7288 61.7103 H 28 H 42.9559 53.1161 60.9760 H 29 H 41.5327 56.1097 58.2888 H 30 H 40.7227 54.5607 58.0753 H 31 H 42.4045 54.7727 56.3356 H 32 H 43.6615 55.1766 57.5083 H 33 H 42.2426 52.4711 57.1832 H 34 H 43.9529 52.8424 56.8166 H 35 H 44.4624 53.2163 59.1751 H 36 H 43.7026 51.6509 58.9877 H 37 H 41.1832 54.8745 60.4698 H 38 H 42.8516 55.2756 60.1213 H 39 H 38.5449 50.6965 59.6570 H 40 H 36.9955 50.5424 61.0954 H 41 H 33.3266 52.5579 64.9490 H 42 H 35.2965 53.9288 64.8543 H 43 H 37.1390 53.3293 63.4942 H 44 H 34.0549 48.9873 61.9559 H 45 H 35.7968 48.8340 62.1437 H 46 H 35.1167 49.7819 60.7851 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 19 2 19 16 20 1 20 17 18 2 21 17 21 1 22 18 19 1 23 20 21 2 24 20 22 1 25 21 23 1 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 12 39 1 42 15 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 22 44 1 47 22 45 1 48 22 46 1 @PROPERTY_DATA Total_Score | 3.7066 Crash | -2.0289 Polar | 0.0099 FragIndex | 1 FragRMSD | 1.437 @MOLECULE BindingDB_15677 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 39.9491 52.1400 59.3188 C 2 C 41.8112 51.1325 60.0437 C 3 C 40.8238 50.1216 60.2436 C 4 N 41.3555 52.2708 59.5376 N 5 C 42.0916 53.4606 59.0572 C 6 C 44.3159 54.8947 59.0536 C 7 C 43.5461 56.1523 59.5173 C 8 C 42.1000 56.1021 58.9788 C 9 C 41.3696 54.8154 59.4305 C 10 C 43.6059 53.5956 59.4746 C 11 O 42.9862 50.8282 60.2450 O 12 C 39.4594 50.8438 60.0344 C 13 C 38.5747 50.9438 61.2071 C 14 O 38.5157 49.9794 61.9903 O 15 N 37.8287 52.0149 61.5194 N 16 C 36.9158 52.1527 62.5153 C 17 C 34.9143 52.7747 64.4064 C 18 C 36.0527 53.5991 64.3005 C 19 C 37.0462 53.2909 63.3364 C 20 C 35.7718 51.3306 62.6414 C 21 C 34.7722 51.6485 63.5828 C 22 Cl 33.3637 50.7089 63.6774 Cl 23 Cl 36.2284 54.9798 65.2617 Cl 24 H 39.4191 53.0085 59.7029 H 25 H 39.7708 52.0777 58.2392 H 26 H 40.9528 49.3313 59.4968 H 27 H 40.9179 49.6828 61.2426 H 28 H 42.0812 53.4016 57.9642 H 29 H 44.4275 54.9197 57.9654 H 30 H 45.3223 54.9169 59.4900 H 31 H 43.5288 56.1894 60.6109 H 32 H 44.0436 57.0488 59.1513 H 33 H 41.5506 56.9806 59.3384 H 34 H 42.1154 56.1447 57.8858 H 35 H 40.3901 54.8698 58.9469 H 36 H 41.2070 54.8443 60.5127 H 37 H 43.6664 53.5024 60.5667 H 38 H 44.1744 52.7675 59.0364 H 39 H 38.8755 50.2591 59.3039 H 40 H 37.9871 52.8129 61.0020 H 41 H 34.1992 52.9972 65.1071 H 42 H 37.8554 53.9047 63.2383 H 43 H 35.6443 50.5442 62.0099 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 19 2 19 16 20 1 20 17 18 2 21 17 21 1 22 18 19 1 23 18 23 1 24 20 21 2 25 21 22 1 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 12 39 1 42 15 40 1 43 17 41 1 44 19 42 1 45 20 43 1 @PROPERTY_DATA Total_Score | 2.1717 Crash | -2.0633 Polar | 0.0004 FragIndex | 1 FragRMSD | 1.456 @MOLECULE BindingDB_15682 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 40.9539 51.7932 61.2227 C 2 C 40.2468 51.8349 59.0704 C 3 C 39.6075 50.6610 59.6088 C 4 N 40.9932 52.4847 59.9588 N 5 C 41.6991 53.7689 59.8428 C 6 C 42.2442 54.1965 57.3104 C 7 C 43.7533 53.9848 57.5973 C 8 C 43.9744 53.0726 58.8279 C 9 C 43.2412 53.6301 60.0753 C 10 C 41.4650 54.6574 58.5777 C 11 O 40.0511 52.1438 57.8966 O 12 C 39.6895 50.9007 61.1337 C 13 C 38.4890 51.5564 61.6651 C 14 O 38.2567 52.7183 61.3367 O 15 N 37.6046 50.8630 62.3753 N 16 C 36.4619 51.3327 62.9633 C 17 C 34.0646 52.1525 64.2404 C 18 C 35.2394 52.9156 64.3853 C 19 C 36.4274 52.5077 63.7540 C 20 C 35.2729 50.5776 62.8210 C 21 C 34.0791 50.9898 63.4383 C 22 Cl 32.6561 50.0928 63.2174 Cl 23 F 32.9876 52.5189 64.8821 F 24 H 41.8516 51.1711 61.3226 H 25 H 40.9072 52.4764 62.0830 H 26 H 38.5762 50.5589 59.2486 H 27 H 40.1817 49.7741 59.3136 H 28 H 41.3164 54.3760 60.6792 H 29 H 42.1278 54.9515 56.5238 H 30 H 41.8247 53.2521 56.9434 H 31 H 44.2218 53.5208 56.7240 H 32 H 44.2320 54.9536 57.7731 H 33 H 43.6110 52.0600 58.6135 H 34 H 45.0485 53.0087 59.0421 H 35 H 43.6488 54.6164 60.3133 H 36 H 43.4552 52.9867 60.9296 H 37 H 40.3992 54.7153 58.3572 H 38 H 41.7894 55.6818 58.8130 H 39 H 39.8640 49.9487 61.6523 H 40 H 37.7551 49.9024 62.4355 H 41 H 35.2315 53.7613 64.9633 H 42 H 37.2737 53.0556 63.9048 H 43 H 35.2768 49.7250 62.2534 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 19 2 19 16 20 1 20 17 18 2 21 17 21 1 22 17 23 1 23 18 19 1 24 20 21 2 25 21 22 1 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 12 39 1 42 15 40 1 43 18 41 1 44 19 42 1 45 20 43 1 @PROPERTY_DATA Total_Score | 3.7921 Crash | -1.9273 Polar | 1.0297 FragIndex | 1 FragRMSD | 0.848 @MOLECULE BindingDB_15695 37 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 42.6702 55.1245 57.9895 C 2 C 43.9867 55.1255 58.4823 C 3 C 44.4139 54.1003 59.3451 C 4 C 43.5231 53.0761 59.7136 C 5 C 42.1915 53.0396 59.2185 C 6 C 41.7858 54.0952 58.3567 C 7 C 39.8886 52.1741 59.4528 C 8 C 41.5969 50.8745 60.1465 C 9 C 40.4698 50.0943 60.5571 C 10 C 39.2601 51.0030 60.2514 C 11 N 41.2989 52.0500 59.6133 N 12 O 42.7216 50.4034 60.2327 O 13 C 38.5120 51.4507 61.4274 C 14 O 39.0676 52.2048 62.2161 O 15 N 37.2448 51.0854 61.5749 N 16 C 36.2660 51.5500 62.4119 C 17 C 35.1008 50.7543 62.5236 C 18 C 33.9719 51.2143 63.2289 C 19 C 33.9930 52.4888 63.8246 C 20 C 35.1501 53.2844 63.7446 C 21 C 36.2768 52.8193 63.0455 C 22 Cl 32.5702 50.2671 63.3285 Cl 23 H 42.3481 55.8671 57.3629 H 24 H 44.6386 55.8647 58.2172 H 25 H 45.3682 54.1082 59.7176 H 26 H 43.8519 52.3694 60.3776 H 27 H 40.8405 54.1188 57.9700 H 28 H 39.6418 52.0717 58.3939 H 29 H 39.5415 53.1564 59.7947 H 30 H 40.4269 49.1740 59.9689 H 31 H 40.5523 49.8302 61.6124 H 32 H 38.5869 50.4538 59.5810 H 33 H 36.9449 50.4076 60.9476 H 34 H 35.0620 49.8398 62.0649 H 35 H 33.1529 52.8509 64.2764 H 36 H 35.1632 54.2184 64.1627 H 37 H 37.0733 53.4492 62.9527 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 5 11 1 8 7 10 1 9 7 11 1 10 8 9 1 11 8 11 1 12 8 12 2 13 9 10 1 14 10 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 17 2 19 16 21 1 20 17 18 1 21 18 19 2 22 18 22 1 23 19 20 1 24 20 21 2 25 1 23 1 26 2 24 1 27 3 25 1 28 4 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 15 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 21 37 1 @PROPERTY_DATA Total_Score | 1.6518 Crash | -2.0500 Polar | 0.4319 FragIndex | 1 FragRMSD | 1.196 @MOLECULE BindingDB_15698 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C 42.5691 55.1922 58.1737 C 2 C 43.9537 55.0181 58.3395 C 3 C 44.4449 53.8628 58.9730 C 4 C 43.5507 52.8843 59.4450 C 5 C 42.1516 53.0446 59.2949 C 6 C 41.6771 54.2119 58.6459 C 7 C 40.1595 52.4269 60.6033 C 8 C 41.3834 50.7815 59.6369 C 9 C 40.3782 50.0446 60.3540 C 10 C 39.3145 51.1322 60.6044 C 11 N 41.2762 52.0962 59.7789 N 12 O 42.2153 50.2163 58.9419 O 13 C 38.3977 50.9908 61.7258 C 14 O 38.1814 49.8931 62.2278 O 15 N 37.5966 52.0164 61.9866 N 16 C 36.4668 52.0168 62.7482 C 17 C 35.3546 51.1533 62.5119 C 18 C 34.2121 51.2745 63.3531 C 19 C 34.1687 52.2554 64.3615 C 20 C 35.2490 53.1302 64.5503 C 21 C 36.3893 53.0151 63.7419 C 22 Cl 32.8395 50.2858 63.2006 Cl 23 C 35.3275 50.1801 61.3782 C 24 H 42.2085 56.0282 57.7056 H 25 H 44.6046 55.7295 58.0015 H 26 H 45.4525 53.7358 59.0960 H 27 H 43.9284 52.0599 59.9197 H 28 H 40.6760 54.3512 58.4945 H 29 H 39.5661 53.2514 60.1984 H 30 H 40.5077 52.6912 61.6083 H 31 H 39.9711 49.2221 59.7594 H 32 H 40.8005 49.6601 61.2863 H 33 H 38.6843 51.1512 59.7070 H 34 H 37.8513 52.8739 61.6091 H 35 H 33.3468 52.3422 64.9636 H 36 H 35.2070 53.8449 65.2808 H 37 H 37.1697 53.6612 63.8974 H 38 H 34.4977 50.4285 60.7126 H 39 H 35.1827 49.1685 61.7653 H 40 H 36.2318 50.1795 60.7618 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 5 11 1 8 7 10 1 9 7 11 1 10 8 9 1 11 8 11 1 12 8 12 2 13 9 10 1 14 10 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 17 2 19 16 21 1 20 17 18 1 21 17 23 1 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 1 24 1 27 2 25 1 28 3 26 1 29 4 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 15 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 23 38 1 41 23 39 1 42 23 40 1 @PROPERTY_DATA Total_Score | 2.5173 Crash | -1.6978 Polar | 0.0075 FragIndex | 1 FragRMSD | 1.160 @MOLECULE BindingDB_15700 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C 42.9939 55.2130 58.9521 C 2 C 44.3205 54.9433 59.3274 C 3 C 44.6397 53.7105 59.9166 C 4 C 43.6342 52.7524 60.1336 C 5 C 42.2899 52.9968 59.7567 C 6 C 41.9919 54.2476 59.1622 C 7 C 39.9723 52.4071 60.3994 C 8 C 41.4552 50.7386 60.0091 C 9 C 40.2969 50.0203 60.4681 C 10 C 39.1963 51.0735 60.2734 C 11 N 41.3016 52.0566 59.9972 N 12 O 42.4675 50.1382 59.6694 O 13 C 37.9908 50.9037 61.0799 C 14 O 37.0386 50.3427 60.5472 O 15 N 37.8579 51.4574 62.2841 N 16 C 36.6533 51.7084 62.8864 C 17 C 35.6280 50.7424 63.1092 C 18 C 34.3402 51.1928 63.5174 C 19 C 34.1033 52.5616 63.7445 C 20 C 35.1453 53.4906 63.6193 C 21 C 36.4125 53.0637 63.1987 C 22 Cl 33.0146 50.1531 63.7305 Cl 23 C 35.8879 49.2851 62.9521 C 24 Br 45.6584 56.2063 59.0549 Br 25 H 42.7538 56.1081 58.5245 H 26 H 45.6019 53.5096 60.1946 H 27 H 43.8911 51.8752 60.5890 H 28 H 41.0426 54.4641 58.8553 H 29 H 39.5132 53.1616 59.7574 H 30 H 40.0038 52.7888 61.4237 H 31 H 40.1021 49.1315 59.8638 H 32 H 40.4225 49.7384 61.5160 H 33 H 38.9023 50.9990 59.2169 H 34 H 38.6144 51.9660 62.6121 H 35 H 33.1691 52.8910 64.0013 H 36 H 34.9707 54.4829 63.7927 H 37 H 37.1474 53.7617 63.0663 H 38 H 36.9253 49.0645 62.6919 H 39 H 35.2462 48.8729 62.1697 H 40 H 35.6769 48.7769 63.8949 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 24 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 11 1 9 7 10 1 10 7 11 1 11 8 9 1 12 8 11 1 13 8 12 2 14 9 10 1 15 10 13 1 16 13 14 2 17 13 15 am 18 15 16 1 19 16 17 2 20 16 21 1 21 17 18 1 22 17 23 1 23 18 19 2 24 18 22 1 25 19 20 1 26 20 21 2 27 1 25 1 28 3 26 1 29 4 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 15 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 23 38 1 41 23 39 1 42 23 40 1 @PROPERTY_DATA Total_Score | 2.1457 Crash | -1.7401 Polar | 0.8073 FragIndex | 1 FragRMSD | 1.250 @MOLECULE BindingDB_15701 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 42.9849 55.4920 60.1898 C 2 C 44.0623 55.2886 59.3020 C 3 C 44.1804 54.0385 58.6572 C 4 C 43.2531 53.0092 58.9121 C 5 C 42.1722 53.2140 59.7992 C 6 C 42.0436 54.4732 60.4253 C 7 C 39.8816 52.4747 60.2779 C 8 C 41.5383 50.9243 60.1659 C 9 C 40.4019 50.1275 60.5447 C 10 C 39.2309 51.0705 60.2116 C 11 N 41.2615 52.2136 60.0419 N 12 O 42.6604 50.4408 60.0995 O 13 C 38.0116 50.9027 61.0006 C 14 O 37.0641 50.3429 60.4594 O 15 N 37.8718 51.4599 62.2020 N 16 C 36.6632 51.7120 62.7996 C 17 C 35.6216 50.7538 62.9841 C 18 C 34.3434 51.2061 63.4196 C 19 C 34.1290 52.5679 63.7077 C 20 C 35.1834 53.4869 63.6108 C 21 C 36.4441 53.0582 63.1679 C 22 Cl 33.0025 50.1781 63.5900 Cl 23 C 35.8549 49.2972 62.7834 C 24 C 45.0484 56.3728 59.0875 C 25 H 42.8795 56.3848 60.6737 H 26 H 44.9488 53.8625 58.0063 H 27 H 43.3591 52.1121 58.4329 H 28 H 41.2816 54.6467 61.0838 H 29 H 39.4673 53.1326 59.5080 H 30 H 39.7589 52.9440 61.2569 H 31 H 40.3457 49.2045 59.9605 H 32 H 40.4537 49.8878 61.6095 H 33 H 38.9912 50.8896 59.1532 H 34 H 38.6295 51.9709 62.5290 H 35 H 33.2021 52.8994 63.9867 H 36 H 35.0252 54.4728 63.8326 H 37 H 37.1896 53.7530 63.0602 H 38 H 36.8677 49.0645 62.4541 H 39 H 35.1563 48.8988 62.0415 H 40 H 35.7021 48.7801 63.7338 H 41 H 44.5324 57.3068 58.8664 H 42 H 45.7242 56.1570 58.2583 H 43 H 45.6410 56.5029 59.9910 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 24 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 11 1 9 7 10 1 10 7 11 1 11 8 9 1 12 8 11 1 13 8 12 2 14 9 10 1 15 10 13 1 16 13 14 2 17 13 15 am 18 15 16 1 19 16 17 2 20 16 21 1 21 17 18 1 22 17 23 1 23 18 19 2 24 18 22 1 25 19 20 1 26 20 21 2 27 1 25 1 28 3 26 1 29 4 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 15 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @PROPERTY_DATA Total_Score | 2.2366 Crash | -1.9399 Polar | 0.7964 FragIndex | 1 FragRMSD | 1.322 @MOLECULE BindingDB_15702 50 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 42.0842 55.7809 58.8968 C 2 C 43.4249 55.8673 59.3004 C 3 C 44.0543 54.7240 59.8245 C 4 C 43.3267 53.5330 60.0090 C 5 C 41.9464 53.4241 59.6732 C 6 C 41.3594 54.5917 59.0950 C 7 C 39.7565 52.2208 59.6691 C 8 C 41.5379 51.1280 60.4998 C 9 C 40.4760 50.1920 60.7591 C 10 C 39.2551 50.8097 60.0560 C 11 N 41.1664 52.2768 59.9360 N 12 O 42.6592 50.8181 60.8864 O 13 C 38.0008 50.7870 60.8166 C 14 O 37.0352 50.2295 60.3076 O 15 N 37.8855 51.4164 61.9853 N 16 C 36.7058 51.6984 62.6240 C 17 C 35.6412 50.7729 62.8465 C 18 C 34.4009 51.2688 63.3458 C 19 C 34.2509 52.6294 63.6690 C 20 C 35.3353 53.5072 63.5443 C 21 C 36.5544 53.0414 63.0285 C 22 Cl 33.0268 50.2924 63.5508 Cl 23 C 35.8125 49.3057 62.6353 C 24 O 44.0891 57.0548 59.1298 O 25 C 43.8859 58.1099 60.1041 C 26 C 42.5098 58.0783 60.8326 C 27 C 45.0713 58.2028 61.0994 C 28 H 41.6172 56.5925 58.4835 H 29 H 45.0438 54.7571 60.0796 H 30 H 43.8407 52.7672 60.4275 H 31 H 40.3809 54.6064 58.8120 H 32 H 39.5827 52.3768 58.5981 H 33 H 39.2378 53.0061 60.2334 H 34 H 40.7169 49.2084 60.3317 H 35 H 40.3312 50.0834 61.8368 H 36 H 39.1091 50.2553 59.1137 H 37 H 38.6571 51.9215 62.2690 H 38 H 33.3494 52.9866 63.9940 H 39 H 35.2290 54.4953 63.8063 H 40 H 37.3189 53.7118 62.8992 H 41 H 36.7974 49.0350 62.2383 H 42 H 35.0508 48.9352 61.9360 H 43 H 35.7125 48.7897 63.5979 H 44 H 43.9001 59.0337 59.5217 H 45 H 41.6977 57.9847 60.1097 H 46 H 42.3559 58.9934 61.4057 H 47 H 42.4601 57.2305 61.5211 H 48 H 45.0703 57.3541 61.7845 H 49 H 45.0075 59.1213 61.6834 H 50 H 46.0147 58.2078 60.5476 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 24 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 11 1 9 7 10 1 10 7 11 1 11 8 9 1 12 8 11 1 13 8 12 2 14 9 10 1 15 10 13 1 16 13 14 2 17 13 15 am 18 15 16 1 19 16 17 2 20 16 21 1 21 17 18 1 22 17 23 1 23 18 19 2 24 18 22 1 25 19 20 1 26 20 21 2 27 24 25 1 28 25 26 1 29 25 27 1 30 1 28 1 31 3 29 1 32 4 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 15 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 26 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 27 49 1 52 27 50 1 @PROPERTY_DATA Total_Score | 3.0432 Crash | -2.5874 Polar | 0.6977 FragIndex | 1 FragRMSD | 1.404