@MOLECULE BindingDB_15647 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 40.0971 52.3500 -81.5745 C 2 C 41.8802 51.2901 -80.6887 C 3 C 40.8326 50.3669 -80.3869 C 4 N 41.5016 52.3972 -81.3046 N 5 C 42.4435 53.3980 -81.8172 C 6 C 42.4268 55.2143 -79.9701 C 7 C 42.0360 56.3148 -80.9871 C 8 C 41.2253 55.7291 -82.1648 C 9 C 41.9401 54.5051 -82.8139 C 10 C 43.2486 54.0950 -80.6624 C 11 O 43.0375 50.9610 -80.4593 O 12 C 39.5520 51.1325 -80.7748 C 13 C 38.7329 51.4900 -79.6178 C 14 O 39.1653 52.3192 -78.8208 O 15 N 37.5272 50.9493 -79.4836 N 16 C 36.5210 51.1496 -78.5774 C 17 C 34.3845 50.2583 -77.7190 C 18 C 35.5153 50.1472 -78.5428 C 19 C 36.3666 52.2729 -77.7051 C 20 C 35.2179 52.4016 -76.9076 C 21 C 34.2305 51.3949 -76.8923 C 22 H 39.5869 53.2745 -81.2832 H 23 H 39.9585 52.1825 -82.6515 H 24 H 40.9350 49.4605 -81.0002 H 25 H 40.8594 50.0890 -79.3232 H 26 H 43.1758 52.8264 -82.3967 H 27 H 43.0151 55.6631 -79.1599 H 28 H 41.5256 54.7746 -79.5411 H 29 H 41.4376 57.0769 -80.4777 H 30 H 42.9497 56.7904 -81.3676 H 31 H 40.2272 55.4557 -81.7978 H 32 H 41.1008 56.5099 -82.9204 H 33 H 42.8134 54.8811 -83.3609 H 34 H 41.2735 54.0595 -83.5620 H 35 H 43.5667 53.3747 -79.9020 H 36 H 44.1705 54.5304 -81.0838 H 37 H 38.9522 50.5192 -81.4599 H 38 H 37.2906 50.3228 -80.1832 H 39 H 33.6780 49.5170 -77.7103 H 40 H 35.5971 49.3254 -79.1461 H 41 H 37.0589 53.0238 -77.6505 H 42 H 35.0956 53.2310 -76.3252 H 43 H 33.4096 51.4739 -76.2943 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 1 22 1 25 1 23 1 26 3 24 1 27 3 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 12 37 1 40 15 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 @PROPERTY_DATA Total_Score | 3.2090 Crash | -1.1982 Polar | 0.0003 FragIndex | 1 FragRMSD | 1.442 @MOLECULE BindingDB_15650 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 40.0852 52.4678 -81.4416 C 2 C 41.8685 51.2305 -80.8106 C 3 C 40.7985 50.3978 -80.3633 C 4 N 41.5107 52.3762 -81.3654 N 5 C 42.4690 53.3590 -81.8724 C 6 C 42.5034 55.1752 -80.0223 C 7 C 42.0900 56.2709 -81.0347 C 8 C 41.2721 55.6890 -82.2139 C 9 C 41.9575 54.4573 -82.8664 C 10 C 43.2842 54.0356 -80.7223 C 11 O 43.0273 50.8529 -80.6837 O 12 C 39.5285 51.2067 -80.7130 C 13 C 38.6793 51.4914 -79.5571 C 14 O 39.0784 52.2757 -78.7058 O 15 N 37.5377 50.8222 -79.3868 N 16 C 36.5791 51.0126 -78.4354 C 17 C 35.0167 52.4850 -77.2458 C 18 C 36.1345 52.3079 -78.0745 C 19 C 35.9048 49.8902 -77.8903 C 20 C 34.7852 50.0717 -77.0470 C 21 C 34.3263 51.3674 -76.7507 C 22 Br 36.5043 48.1465 -78.1648 Br 23 H 39.7447 53.3915 -80.9721 H 24 H 39.7676 52.4745 -82.4937 H 25 H 40.8205 49.4464 -80.8968 H 26 H 40.9021 50.2103 -79.2904 H 27 H 43.1858 52.7751 -82.4657 H 28 H 43.1348 55.6209 -79.2495 H 29 H 41.6137 54.7678 -79.5317 H 30 H 41.4946 57.0308 -80.5184 H 31 H 42.9872 56.7617 -81.4228 H 32 H 40.2752 55.4200 -81.8668 H 33 H 41.1477 56.4651 -82.9721 H 34 H 42.8221 54.8259 -83.4214 H 35 H 41.2822 54.0095 -83.5973 H 36 H 43.5800 53.3029 -79.9687 H 37 H 44.2015 54.4495 -81.1411 H 38 H 38.9561 50.6237 -81.4474 H 39 H 37.3704 50.1064 -80.0197 H 40 H 34.6919 53.4269 -77.0202 H 41 H 36.5954 53.1334 -78.4585 H 42 H 34.3032 49.2593 -76.6492 H 43 H 33.5087 51.4948 -76.1467 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 19 22 1 24 20 21 2 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 20 42 1 45 21 43 1 @PROPERTY_DATA Total_Score | 2.8194 Crash | -1.7241 Polar | 0.0001 FragIndex | 1 FragRMSD | 1.428 @MOLECULE BindingDB_15652 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 40.1794 52.5119 -81.4513 C 2 C 41.8720 51.3071 -80.5712 C 3 C 40.7685 50.4150 -80.3765 C 4 N 41.5743 52.4733 -81.1316 N 5 C 42.5808 53.4665 -81.5052 C 6 C 41.9974 55.5403 -80.0574 C 7 C 41.9492 56.4445 -81.3128 C 8 C 41.4899 55.6361 -82.5478 C 9 C 42.3372 54.3546 -82.7732 C 10 C 42.9791 54.3672 -80.2884 C 11 O 43.0071 50.9341 -80.3082 O 12 C 39.5414 51.2527 -80.7910 C 13 C 38.6316 51.5069 -79.6664 C 14 O 38.9060 52.4163 -78.8863 O 15 N 37.5596 50.7394 -79.5160 N 16 C 36.5045 50.7850 -78.6422 C 17 C 34.4572 49.6308 -77.9158 C 18 C 35.6146 49.6884 -78.7098 C 19 C 36.1975 51.8316 -77.7343 C 20 C 35.0420 51.7775 -76.9342 C 21 C 34.1639 50.6824 -77.0283 C 22 Br 32.6361 50.6090 -75.9766 Br 23 H 39.7112 53.4340 -81.0934 H 24 H 40.0603 52.4726 -82.5429 H 25 H 40.8839 49.5412 -81.0239 H 26 H 40.7343 50.0886 -79.3321 H 27 H 43.4768 52.8840 -81.7633 H 28 H 42.3291 56.1299 -79.1957 H 29 H 40.9946 55.1546 -79.8384 H 30 H 41.2615 57.2788 -81.1405 H 31 H 42.9419 56.8686 -81.4952 H 32 H 40.4398 55.3742 -82.4232 H 33 H 41.5562 56.2725 -83.4294 H 34 H 43.3129 54.6792 -83.1488 H 35 H 41.8837 53.7606 -83.5683 H 36 H 43.0338 53.7753 -79.3717 H 37 H 43.9746 54.7807 -80.4670 H 38 H 38.9960 50.7100 -81.5710 H 39 H 37.5023 50.0054 -80.1486 H 40 H 33.8258 48.8283 -77.9931 H 41 H 35.8001 48.9139 -79.3523 H 42 H 36.7871 52.6582 -77.6557 H 43 H 34.8366 52.5437 -76.2877 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 | 3.3715 Crash | -1.3987 Polar | 0.0006 FragIndex | 1 FragRMSD | 1.483 @MOLECULE BindingDB_15653 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 41.3685 51.7355 -79.8418 C 2 C 40.3401 51.8613 -81.8414 C 3 C 39.7448 50.7025 -81.2230 C 4 N 41.2964 52.4134 -81.1104 N 5 C 42.4107 53.2264 -81.6414 C 6 C 42.3677 55.2033 -79.9777 C 7 C 41.9051 56.1889 -81.0866 C 8 C 41.2004 55.4270 -82.2431 C 9 C 42.0664 54.2522 -82.7747 C 10 C 43.2149 54.0436 -80.5725 C 11 O 40.0460 52.1581 -82.9948 O 12 C 40.0487 50.9148 -79.7255 C 13 C 38.9258 51.5334 -79.0054 C 14 O 39.0712 52.6441 -78.5163 O 15 N 37.7807 50.8594 -78.8789 N 16 C 36.5669 51.2185 -78.3300 C 17 C 34.9289 52.7841 -77.3534 C 18 C 36.2229 52.5010 -77.8279 C 19 C 35.5554 50.2259 -78.3106 C 20 C 34.2612 50.5026 -77.8212 C 21 C 33.9429 51.7866 -77.3532 C 22 Cl 33.0833 49.2908 -77.8009 Cl 23 H 42.2350 51.0643 -79.8479 H 24 H 41.4805 52.4199 -79.0033 H 25 H 38.6773 50.6086 -81.4370 H 26 H 40.2574 49.8010 -81.5864 H 27 H 43.0973 52.4912 -82.0789 H 28 H 42.9716 55.7363 -79.2394 H 29 H 41.4895 54.8023 -79.4653 H 30 H 41.2260 56.9235 -80.6558 H 31 H 42.7710 56.7300 -81.4783 H 32 H 40.2415 55.0422 -81.8890 H 33 H 41.0001 56.1350 -83.0571 H 34 H 42.9936 54.6778 -83.1925 H 35 H 41.5577 53.7325 -83.6065 H 36 H 43.5865 53.3940 -79.7778 H 37 H 44.0974 54.4778 -81.0453 H 38 H 40.2720 49.9569 -79.2375 H 39 H 37.8022 49.9650 -79.2591 H 40 H 34.7037 53.7242 -77.0214 H 41 H 36.8902 53.2661 -77.8189 H 42 H 35.7602 49.2865 -78.6622 H 43 H 32.9973 52.0109 -77.0236 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 | 4.2684 Crash | -1.8839 Polar | 1.9635 FragIndex | 1 FragRMSD | 0.884 @MOLECULE BindingDB_15654 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 40.7039 52.0950 -79.2622 C 2 C 40.1325 52.1060 -81.4500 C 3 C 39.6080 50.8495 -80.9949 C 4 N 40.7811 52.7911 -80.5053 N 5 C 41.3962 54.1194 -80.5970 C 6 C 41.9870 54.4530 -83.1073 C 7 C 43.4933 54.2773 -82.7826 C 8 C 43.7350 53.4847 -81.4747 C 9 C 42.9340 54.1024 -80.3029 C 10 C 41.1622 54.9611 -81.8910 C 11 O 39.9343 52.4485 -82.6105 O 12 C 39.5996 51.0185 -79.4571 C 13 C 38.2641 51.3407 -78.9336 C 14 O 37.8775 52.5126 -78.8610 O 15 N 37.5290 50.3610 -78.4197 N 16 C 36.2838 50.3650 -77.8495 C 17 C 34.0091 51.2246 -77.4363 C 18 C 35.2768 51.3518 -78.0415 C 19 C 35.9666 49.2551 -77.0328 C 20 C 34.7112 49.1417 -76.4065 C 21 C 33.7354 50.1312 -76.5934 C 22 Cl 32.2514 50.0258 -75.7835 Cl 23 H 41.6668 51.6186 -79.0543 H 24 H 40.4764 52.7745 -78.4360 H 25 H 38.6126 50.6374 -81.4075 H 26 H 40.3015 50.0575 -81.3023 H 27 H 40.9457 54.6979 -79.7850 H 28 H 41.8748 55.1606 -83.9316 H 29 H 41.6066 53.4955 -83.4607 H 30 H 43.9800 53.7511 -83.6088 H 31 H 43.9594 55.2613 -82.6845 H 32 H 43.4372 52.4416 -81.6134 H 33 H 44.8039 53.5035 -81.2385 H 34 H 43.2855 55.1292 -80.1464 H 35 H 43.1656 53.5580 -79.3847 H 36 H 40.0976 54.9478 -82.1370 H 37 H 41.4490 56.0108 -81.6973 H 38 H 39.9445 50.0874 -78.9927 H 39 H 37.9779 49.4948 -78.4007 H 40 H 33.2933 51.9376 -77.5958 H 41 H 35.4481 52.1639 -78.6301 H 42 H 36.6612 48.5206 -76.8775 H 43 H 34.5239 48.3313 -75.8101 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 | 5.0984 Crash | -1.9269 Polar | 1.3890 FragIndex | 1 FragRMSD | 1.239 @MOLECULE BindingDB_15656 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 39.9297 52.4824 -80.6466 C 2 C 41.7463 51.3073 -81.2429 C 3 C 40.9065 50.3056 -80.6814 C 4 N 41.2688 52.5516 -81.1743 N 5 C 41.9527 53.7684 -81.5951 C 6 C 44.0918 55.2521 -81.5164 C 7 C 43.2629 56.5049 -81.1870 C 8 C 41.8295 56.3851 -81.7570 C 9 C 41.1348 55.0765 -81.3006 C 10 C 43.3949 53.9525 -81.0146 C 11 O 42.8999 51.0176 -81.5881 O 12 C 39.5158 50.9849 -80.6395 C 13 C 38.5342 50.5171 -79.6730 C 14 O 38.6039 49.3201 -79.3832 O 15 N 37.5694 51.2818 -79.1528 N 16 C 36.4279 50.9578 -78.4686 C 17 C 34.5672 49.4586 -77.8510 C 18 C 35.7863 49.6944 -78.5129 C 19 C 35.7745 51.9967 -77.7448 C 20 C 34.5633 51.7594 -77.0682 C 21 C 33.9607 50.4999 -77.1054 C 22 I 32.2507 50.1180 -76.0100 I 23 H 39.8797 52.9385 -79.6474 H 24 H 39.2331 53.0311 -81.3144 H 25 H 40.8776 49.4148 -81.3188 H 26 H 41.2611 50.0445 -79.6833 H 27 H 42.0530 53.6975 -82.6833 H 28 H 44.2359 55.1946 -82.6009 H 29 H 45.0757 55.3460 -81.0614 H 30 H 43.2071 56.6373 -80.1002 H 31 H 43.7460 57.3953 -81.6011 H 32 H 41.2308 57.2483 -81.4214 H 33 H 41.8599 56.4054 -82.8471 H 34 H 40.1742 55.0443 -81.8163 H 35 H 40.9544 55.1522 -80.2290 H 36 H 43.3653 53.9583 -79.9200 H 37 H 44.0564 53.1396 -81.3315 H 38 H 39.0554 50.7947 -81.6250 H 39 H 37.6769 52.2325 -79.3301 H 40 H 34.1364 48.5330 -77.8755 H 41 H 36.1873 48.9317 -79.0461 H 42 H 36.1639 52.9315 -77.7037 H 43 H 34.1308 52.5036 -76.5037 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 | 3.5041 Crash | -1.5860 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.259 @MOLECULE BindingDB_15660 50 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 41.5341 51.2931 -79.9224 C 2 C 40.4889 51.7829 -81.8587 C 3 C 39.7540 50.6502 -81.3529 C 4 N 41.4792 52.1813 -81.0582 N 5 C 42.5753 53.1248 -81.3238 C 6 C 41.7892 55.3637 -80.2434 C 7 C 41.9047 56.0962 -81.6062 C 8 C 41.6586 55.1074 -82.7724 C 9 C 42.6135 53.8816 -82.7010 C 10 C 42.7862 54.1789 -80.1802 C 11 O 40.2667 52.1693 -83.0018 O 12 C 40.1247 50.6409 -79.8496 C 13 C 39.1113 51.3343 -79.0474 C 14 O 39.3397 52.4769 -78.6548 O 15 N 37.9643 50.7125 -78.7645 N 16 C 36.7970 51.1989 -78.2167 C 17 C 34.3809 50.8444 -77.7974 C 18 C 35.6398 50.3732 -78.2535 C 19 C 36.6433 52.5063 -77.6932 C 20 C 35.3990 52.9970 -77.2763 C 21 C 34.2720 52.1685 -77.3419 C 22 N 33.2255 50.1301 -77.7141 N 23 C 32.5669 49.7894 -76.6157 C 24 C 31.1746 49.4333 -76.7804 C 25 O 33.0356 49.9063 -75.4856 O 26 H 42.2946 50.5221 -80.1089 H 27 H 41.7906 51.7876 -78.9851 H 28 H 38.6743 50.7459 -81.5267 H 29 H 40.1140 49.7345 -81.8414 H 30 H 43.4769 52.4968 -81.3266 H 31 H 42.0116 56.0713 -79.4380 H 32 H 40.7694 54.9906 -80.1042 H 33 H 41.1694 56.9062 -81.6526 H 34 H 42.9057 56.5340 -81.7021 H 35 H 40.6177 54.7756 -82.7358 H 36 H 41.8126 55.6218 -83.7245 H 37 H 43.6347 54.2477 -82.8653 H 38 H 42.3898 53.1829 -83.5142 H 39 H 42.7260 53.7164 -79.1927 H 40 H 43.8007 54.5866 -80.2696 H 41 H 40.2166 49.6129 -79.4782 H 42 H 37.9325 49.7738 -79.0164 H 43 H 35.7097 49.4291 -78.6448 H 44 H 37.4264 53.1478 -77.6444 H 45 H 35.3046 53.9527 -76.9255 H 46 H 33.3774 52.5356 -77.0239 H 47 H 32.7029 50.0785 -78.5343 H 48 H 30.6404 50.2406 -77.2966 H 49 H 30.6853 49.2791 -75.8148 H 50 H 31.0898 48.5132 -77.3697 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 20 21 2 25 22 23 am 26 23 24 1 27 23 25 2 28 1 26 1 29 1 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 10 40 1 43 12 41 1 44 15 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 24 48 1 51 24 49 1 52 24 50 1 @PROPERTY_DATA Total_Score | 6.0524 Crash | -1.5569 Polar | 1.4073 FragIndex | 1 FragRMSD | 1.140 @MOLECULE BindingDB_15671 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 41.1411 51.8705 -79.8678 C 2 C 40.3923 51.6644 -82.0002 C 3 C 39.8033 50.5221 -81.3655 C 4 N 41.1409 52.4069 -81.1966 N 5 C 41.8360 53.6274 -81.5941 C 6 C 43.9897 55.0429 -81.5037 C 7 C 43.1555 56.2978 -81.1258 C 8 C 41.7034 56.1973 -81.6612 C 9 C 41.0119 54.8891 -81.1924 C 10 C 43.2949 53.7293 -81.0536 C 11 O 40.2075 51.8852 -83.1922 O 12 C 39.9847 50.8306 -79.8629 C 13 C 38.7583 51.3480 -79.2601 C 14 O 38.3377 52.4485 -79.6276 O 15 N 38.0841 50.6353 -78.3613 N 16 C 36.8506 50.9851 -77.8732 C 17 C 34.2221 51.7835 -77.2080 C 18 C 35.3037 52.6354 -76.9374 C 19 C 36.6332 52.2490 -77.2477 C 20 C 35.7700 50.0755 -78.0458 C 21 C 34.4575 50.4989 -77.7322 C 22 C 35.9897 48.7045 -78.5800 C 23 C 37.7633 53.1300 -76.8416 C 24 H 42.0990 51.3721 -79.6755 H 25 H 40.9983 52.6525 -79.1103 H 26 H 38.7557 50.4015 -81.6523 H 27 H 40.3559 49.6264 -81.6520 H 28 H 41.9163 53.6400 -82.6871 H 29 H 44.1393 55.0233 -82.5873 H 30 H 44.9720 55.1110 -81.0312 H 31 H 43.1341 56.4037 -80.0402 H 32 H 43.6351 57.1885 -81.5402 H 33 H 41.1313 57.0606 -81.3079 H 34 H 41.7139 56.2341 -82.7549 H 35 H 40.0190 54.8317 -81.6439 H 36 H 40.8895 54.9200 -80.1092 H 37 H 43.2918 53.6940 -79.9638 H 38 H 43.8751 52.8767 -81.4183 H 39 H 40.3118 49.9230 -79.3392 H 40 H 38.3839 49.7235 -78.1965 H 41 H 33.2661 52.0776 -76.9841 H 42 H 35.1092 53.5509 -76.5139 H 43 H 33.6529 49.8826 -77.8910 H 44 H 36.3452 48.7727 -79.6123 H 45 H 35.0737 48.1038 -78.5532 H 46 H 36.7435 48.1954 -77.9724 H 47 H 38.3891 52.5868 -76.1236 H 48 H 37.4179 54.0545 -76.3673 H 49 H 38.3776 53.3871 -77.7218 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 | 6.5157 Crash | -1.5184 Polar | 1.0079 FragIndex | 1 FragRMSD | 0.583 @MOLECULE BindingDB_15673 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 41.1669 51.1487 -80.0123 C 2 C 40.3551 51.4062 -82.1022 C 3 C 39.8464 50.1113 -81.7504 C 4 N 41.0516 52.0168 -81.1545 N 5 C 41.8292 53.2454 -81.3059 C 6 C 43.0973 55.1840 -80.0812 C 7 C 42.3997 56.2351 -80.9844 C 8 C 42.0336 55.6154 -82.3527 C 9 C 41.1395 54.3515 -82.1718 C 10 C 42.2447 53.8921 -79.9428 C 11 O 40.1834 51.8171 -83.2493 O 12 C 40.1738 49.9795 -80.2491 C 13 C 39.0052 50.0323 -79.3768 C 14 O 38.7579 49.0864 -78.6216 O 15 N 38.2884 51.1521 -79.3080 N 16 C 37.1827 51.4074 -78.5485 C 17 C 34.8852 52.1073 -77.0586 C 18 C 34.9308 50.8614 -77.7160 C 19 C 36.0848 50.5196 -78.4590 C 20 C 37.1106 52.6464 -77.8756 C 21 C 35.9709 53.0066 -77.1192 C 22 C 33.7686 49.9476 -77.6325 C 23 C 35.9018 54.3187 -76.4364 C 24 H 42.1915 50.7682 -79.9429 H 25 H 40.9309 51.6793 -79.0812 H 26 H 38.7758 50.0292 -81.9648 H 27 H 40.3866 49.3505 -82.3311 H 28 H 42.7490 52.9627 -81.8201 H 29 H 44.0793 54.9291 -80.5026 H 30 H 43.2615 55.6149 -79.0831 H 31 H 41.4889 56.5902 -80.4901 H 32 H 43.0698 57.0844 -81.1283 H 33 H 41.5026 56.3575 -82.9557 H 34 H 42.9520 55.3406 -82.8809 H 35 H 40.9268 53.9893 -83.1756 H 36 H 40.1921 54.6445 -81.7190 H 37 H 41.3420 54.1398 -79.3728 H 38 H 42.8310 53.1871 -79.3538 H 39 H 40.7090 49.0288 -80.0846 H 40 H 38.6788 51.9153 -79.7729 H 41 H 34.0406 52.3730 -76.5346 H 42 H 36.1276 49.6279 -78.9549 H 43 H 37.9096 53.2813 -77.9190 H 44 H 33.5911 49.6462 -76.5953 H 45 H 33.9119 49.0476 -78.2329 H 46 H 32.8831 50.4680 -78.0018 H 47 H 35.1706 54.9454 -76.9491 H 48 H 36.8636 54.8368 -76.4431 H 49 H 35.5954 54.1977 -75.3937 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 22 1 24 20 21 2 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 19 42 1 45 20 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 | 5.8959 Crash | -1.4346 Polar | 0.8837 FragIndex | 1 FragRMSD | 1.345 @MOLECULE BindingDB_15676 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 41.2518 51.9504 -79.9085 C 2 C 40.3414 51.8397 -81.9776 C 3 C 39.8108 50.6730 -81.3380 C 4 N 41.1599 52.5388 -81.2084 N 5 C 41.8559 53.7475 -81.6182 C 6 C 44.0039 55.1716 -81.5247 C 7 C 43.1655 56.4175 -81.1368 C 8 C 41.7131 56.3229 -81.6762 C 9 C 41.0246 55.0050 -81.2293 C 10 C 43.3171 53.8542 -81.0781 C 11 O 40.0812 52.0923 -83.1468 O 12 C 40.0648 50.9481 -79.8339 C 13 C 38.8606 51.3955 -79.1208 C 14 O 38.8915 52.4150 -78.4335 O 15 N 37.7950 50.6007 -79.1384 N 16 C 36.5388 50.7331 -78.5986 C 17 C 33.8751 50.7681 -77.6087 C 18 C 34.6736 51.9204 -77.5231 C 19 C 35.9942 51.9035 -78.0103 C 20 C 35.7146 49.5878 -78.6783 C 21 C 34.3947 49.6007 -78.1921 C 22 F 34.1899 53.0085 -76.9947 F 23 F 33.6606 48.5285 -78.2838 F 24 H 42.1979 51.4084 -79.8330 H 25 H 41.2295 52.7003 -79.1179 H 26 H 38.7565 50.5238 -81.5829 H 27 H 40.3764 49.8003 -81.6757 H 28 H 41.9422 53.7554 -82.7117 H 29 H 44.1457 55.1608 -82.6096 H 30 H 44.9904 55.2423 -81.0576 H 31 H 43.1393 56.5114 -80.0474 H 32 H 43.6461 57.3107 -81.5406 H 33 H 41.1376 57.1785 -81.3104 H 34 H 41.7232 56.3737 -82.7697 H 35 H 40.0432 54.9427 -81.7065 H 36 H 40.8732 55.0299 -80.1481 H 37 H 43.3196 53.8186 -79.9880 H 38 H 43.9014 53.0067 -81.4420 H 39 H 40.4011 50.0252 -79.3493 H 40 H 37.9310 49.7742 -79.6312 H 41 H 32.9147 50.7814 -77.2580 H 42 H 36.5352 52.7654 -77.9515 H 43 H 36.0744 48.7257 -79.0983 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 22 1 24 20 21 2 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 19 42 1 45 20 43 1 @PROPERTY_DATA Total_Score | 5.0335 Crash | -1.0184 Polar | 1.1504 FragIndex | 1 FragRMSD | 0.133