@MOLECULE BindingDB_68248 42 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.5927 -34.1920 -59.5716 C 2 C 17.6091 -33.1761 -59.4687 C 3 C 17.4778 -32.4402 -58.2810 C 4 C 18.2782 -32.7207 -57.1704 C 5 C 19.2580 -33.7359 -57.2502 C 6 C 19.4489 -34.4753 -58.4596 C 7 C 18.7060 -34.8471 -60.8224 C 8 O 16.7815 -32.8780 -60.5102 O 9 O 18.0447 -31.9704 -56.0551 O 10 Cl 20.1688 -34.0317 -55.8458 Cl 11 O 19.8216 -34.6473 -61.5713 O 12 O 17.6249 -35.4616 -61.3627 O 13 C 20.0292 -35.0255 -62.9409 C 14 C 21.4063 -34.5424 -63.4687 C 15 C 21.7161 -33.2002 -63.0059 C 16 C 22.8234 -32.9049 -62.3017 C 17 C 20.4782 -35.5690 -58.5102 C 18 C 21.8586 -35.1051 -58.3731 C 19 C 22.5400 -34.3155 -59.3836 C 20 C 22.3660 -32.7834 -59.1864 C 21 C 23.3454 -31.9200 -60.0315 C 22 C 22.9534 -31.6918 -61.5141 C 23 O 22.5279 -35.5360 -57.4404 O 24 H 16.7889 -31.6838 -58.2126 H 25 H 16.1446 -32.1951 -60.2020 H 26 H 18.5106 -32.3889 -55.3019 H 27 H 19.9570 -36.1130 -63.0377 H 28 H 19.2364 -34.5767 -63.5451 H 29 H 22.1677 -35.2594 -63.1526 H 30 H 21.3868 -34.5383 -64.5589 H 31 H 21.0206 -32.4975 -63.1300 H 32 H 23.5643 -33.5716 -62.2512 H 33 H 20.2432 -36.2737 -57.7046 H 34 H 20.4218 -36.1647 -59.4261 H 35 H 23.6068 -34.5566 -59.3604 H 36 H 22.1722 -34.6196 -60.3617 H 37 H 21.3387 -32.4947 -59.4166 H 38 H 22.5465 -32.5465 -58.1354 H 39 H 23.3961 -30.9303 -59.5678 H 40 H 24.3537 -32.3406 -59.9833 H 41 H 23.7298 -31.0764 -61.9819 H 42 H 22.0202 -31.1146 -61.5226 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 10 1 11 6 17 1 12 7 11 1 13 7 12 2 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 2 18 16 22 1 19 17 18 1 20 18 19 1 21 18 23 2 22 19 20 1 23 20 21 1 24 21 22 1 25 3 24 1 26 8 25 1 27 9 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 @PROPERTY_DATA Total_Score | 4.6751 Crash | -1.7737 Polar | 1.4840 FragIndex | 1 FragRMSD | 0.980 @MOLECULE BindingDB_68250 45 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.6156 -34.9272 -60.4712 C 2 C 17.3918 -34.4331 -60.9663 C 3 C 16.5311 -33.6863 -60.1351 C 4 C 16.8336 -33.5187 -58.7682 C 5 C 17.9986 -34.1111 -58.2329 C 6 C 18.9446 -34.7682 -59.0810 C 7 C 19.4603 -35.5648 -61.3970 C 8 O 16.9702 -34.6900 -62.2465 O 9 O 15.9803 -32.7802 -57.9993 O 10 Cl 18.2020 -34.0193 -56.5440 Cl 11 O 19.8184 -34.9206 -62.5373 O 12 O 19.7344 -36.8854 -61.2417 O 13 C 20.4991 -35.4484 -63.6880 C 14 C 21.9771 -35.8653 -63.4214 C 15 C 22.8052 -34.8072 -62.8689 C 16 C 23.5121 -34.9202 -61.7320 C 17 C 20.2645 -35.2242 -58.5282 C 18 C 21.0855 -34.1833 -57.9025 C 19 C 21.3390 -32.8847 -58.5298 C 20 C 22.1081 -32.9082 -59.8590 C 21 C 23.5594 -33.4503 -59.7330 C 22 C 24.1996 -33.8066 -61.1003 C 23 O 21.4981 -34.3666 -56.7617 O 24 C 20.3820 -34.4379 -64.8463 C 25 H 15.6726 -33.2728 -60.5065 H 26 H 16.8945 -35.6704 -62.3220 H 27 H 15.6966 -32.0271 -58.5762 H 28 H 19.9434 -36.3470 -63.9890 H 29 H 21.9790 -36.7509 -62.7640 H 30 H 22.4276 -36.1836 -64.3648 H 31 H 22.8501 -33.9432 -63.3631 H 32 H 23.4971 -35.7908 -61.2470 H 33 H 20.0562 -36.0174 -57.7969 H 34 H 20.9099 -35.6817 -59.2812 H 35 H 20.3710 -32.4049 -58.7084 H 36 H 21.8898 -32.2269 -57.8329 H 37 H 21.5412 -33.5011 -60.5872 H 38 H 22.1614 -31.8882 -60.2583 H 39 H 24.1742 -32.6953 -59.2394 H 40 H 23.5737 -34.3450 -59.0993 H 41 H 25.2435 -34.1092 -60.9338 H 42 H 24.2133 -32.9163 -61.7263 H 43 H 19.3529 -34.0759 -64.9215 H 44 H 20.6482 -34.9289 -65.7825 H 45 H 21.0416 -33.5862 -64.6998 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 10 1 11 6 17 1 12 7 11 1 13 7 12 2 14 11 13 1 15 13 14 1 16 13 24 1 17 14 15 1 18 15 16 2 19 16 22 1 20 17 18 1 21 18 19 1 22 18 23 2 23 19 20 1 24 20 21 1 25 21 22 1 26 3 25 1 27 8 26 1 28 9 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 24 43 1 45 24 44 1 46 24 45 1 @PROPERTY_DATA Total_Score | 1.8174 Crash | -4.2164 Polar | 1.4592 FragIndex | 1 FragRMSD | 1.320 @MOLECULE BindingDB_68253 51 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.8485 -34.2433 -59.8888 C 2 C 17.4540 -33.9994 -59.7756 C 3 C 16.9605 -33.1583 -58.7683 C 4 C 17.8101 -32.6477 -57.7791 C 5 C 19.1648 -33.0439 -57.7641 C 6 C 19.7239 -33.7880 -58.8507 C 7 C 19.2789 -35.0705 -60.9566 C 8 O 16.5034 -34.7262 -60.4390 O 9 O 17.2573 -31.9039 -56.7657 O 10 Cl 20.0260 -32.6932 -56.3375 Cl 11 O 19.8532 -34.5532 -62.0857 O 12 O 18.9254 -36.3756 -60.9176 O 13 C 20.2038 -35.2998 -63.2741 C 14 C 21.4254 -36.2615 -63.0940 C 15 C 22.7142 -35.5875 -63.0587 C 16 C 23.5221 -35.5412 -61.9880 C 17 C 21.1621 -34.2167 -58.7947 C 18 C 22.1307 -33.1323 -58.6550 C 19 C 22.3909 -32.1261 -59.6791 C 20 C 23.0203 -32.6932 -60.9783 C 21 C 24.3281 -33.5253 -60.7691 C 22 C 24.6115 -34.5802 -61.8726 C 23 O 22.8550 -33.1350 -57.6670 O 24 C 20.3776 -34.2996 -64.4424 C 25 C 15.6757 -34.0185 -61.3625 C 26 C 16.9299 -30.5578 -57.1577 C 27 H 15.9579 -32.9690 -58.7108 H 28 H 19.3409 -35.9225 -63.5350 H 29 H 21.2705 -36.8635 -62.1945 H 30 H 21.4477 -36.9581 -63.9367 H 31 H 22.9792 -35.0784 -63.8702 H 32 H 23.2912 -36.0777 -61.1827 H 33 H 21.2498 -34.9041 -57.9474 H 34 H 21.4572 -34.7975 -59.6668 H 35 H 21.4508 -31.6297 -59.9329 H 36 H 23.0617 -31.3536 -59.2881 H 37 H 22.2530 -33.2909 -61.4695 H 38 H 23.2415 -31.8612 -61.6531 H 39 H 25.1747 -32.8353 -60.7162 H 40 H 24.3001 -34.0597 -59.8173 H 41 H 25.5228 -35.1272 -61.6179 H 42 H 24.8032 -34.0561 -62.8123 H 43 H 19.4261 -33.8111 -64.6506 H 44 H 20.7024 -34.8166 -65.3473 H 45 H 21.1137 -33.5338 -64.1904 H 46 H 15.3952 -33.0237 -61.0079 H 47 H 14.7639 -34.5935 -61.5103 H 48 H 16.2000 -33.9629 -62.3136 H 49 H 17.8143 -30.0121 -57.4942 H 50 H 16.5217 -30.0401 -56.2899 H 51 H 16.1747 -30.5426 -57.9481 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 10 1 11 6 17 1 12 7 11 1 13 7 12 2 14 8 25 1 15 9 26 1 16 11 13 1 17 13 14 1 18 13 24 1 19 14 15 1 20 15 16 2 21 16 22 1 22 17 18 1 23 18 19 1 24 18 23 2 25 19 20 1 26 20 21 1 27 21 22 1 28 3 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 24 43 1 45 24 44 1 46 24 45 1 47 25 46 1 48 25 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 26 51 1 @PROPERTY_DATA Total_Score | 3.4845 Crash | -2.6188 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.129 @MOLECULE BindingDB_68256 45 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 22.4633 -34.3256 -61.2361 C 2 C 22.8479 -33.3927 -62.2320 C 3 C 23.3897 -32.1517 -61.8658 C 4 C 23.5345 -31.8063 -60.5129 C 5 C 23.1142 -32.7017 -59.5084 C 6 C 22.5209 -33.9521 -59.8543 C 7 C 22.1614 -35.6363 -61.6501 C 8 O 22.7838 -33.6549 -63.5625 O 9 O 24.1098 -30.6158 -60.1811 O 10 Cl 23.4059 -32.2553 -57.8905 Cl 11 O 21.3378 -35.8489 -62.7044 O 12 O 22.8333 -36.6781 -61.0984 O 13 C 20.9550 -37.0970 -63.2869 C 14 C 19.4568 -36.9801 -63.6565 C 15 C 18.5893 -36.7533 -62.5124 C 16 C 17.8239 -35.6598 -62.3315 C 17 C 21.9462 -34.8174 -58.7718 C 18 C 20.8149 -34.2156 -58.0651 C 19 C 19.6021 -33.7396 -58.7273 C 20 C 18.8799 -34.8512 -59.5306 C 21 C 17.5312 -34.4149 -60.1673 C 22 C 16.9592 -35.4482 -61.1772 C 23 O 20.8777 -34.1310 -56.8436 O 24 C 21.8394 -37.3438 -64.5376 C 25 H 23.7139 -31.5084 -62.5900 H 26 H 21.8691 -33.9707 -63.7312 H 27 H 23.7765 -29.9469 -60.8188 H 28 H 21.0981 -37.9279 -62.5869 H 29 H 19.3625 -36.1626 -64.3725 H 30 H 19.1312 -37.8989 -64.1522 H 31 H 18.5734 -37.4623 -61.8205 H 32 H 17.8880 -34.9188 -62.9874 H 33 H 21.5854 -35.7723 -59.1456 H 34 H 22.7510 -35.0679 -58.0755 H 35 H 18.9023 -33.3358 -57.9881 H 36 H 19.8673 -32.9201 -59.4008 H 37 H 19.5537 -35.1774 -60.3237 H 38 H 18.6971 -35.7005 -58.8712 H 39 H 16.7978 -34.2739 -59.3645 H 40 H 17.6556 -33.4543 -60.6707 H 41 H 15.9939 -35.0852 -61.5399 H 42 H 16.7606 -36.3849 -60.6545 H 43 H 21.7342 -36.5189 -65.2457 H 44 H 21.5519 -38.2744 -65.0310 H 45 H 22.8876 -37.4168 -64.2417 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 10 1 11 6 17 1 12 7 11 1 13 7 12 2 14 11 13 1 15 13 14 1 16 13 24 1 17 14 15 1 18 15 16 2 19 16 22 1 20 17 18 1 21 18 19 1 22 18 23 2 23 19 20 1 24 20 21 1 25 21 22 1 26 3 25 1 27 8 26 1 28 9 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 24 43 1 45 24 44 1 46 24 45 1 @PROPERTY_DATA Total_Score | 0.6313 Crash | -4.3921 Polar | 2.2507 FragIndex | 1 FragRMSD | 1.484 @MOLECULE BindingDB_68257 45 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.6209 -34.9255 -60.4376 C 2 C 17.4024 -34.4024 -60.9458 C 3 C 16.5437 -33.6729 -60.1056 C 4 C 16.8447 -33.5145 -58.7451 C 5 C 17.9943 -34.1208 -58.2013 C 6 C 18.9380 -34.7741 -59.0508 C 7 C 19.4663 -35.5622 -61.3646 C 8 O 16.9749 -34.6523 -62.2243 O 9 O 15.9942 -32.7525 -57.9703 O 10 O 19.8270 -34.9280 -62.5105 O 11 O 19.7759 -36.8841 -61.1993 O 12 C 20.5054 -35.4504 -63.6670 C 13 C 21.9717 -35.9002 -63.3958 C 14 C 22.8155 -34.8596 -62.8143 C 15 C 23.4992 -35.0010 -61.6710 C 16 C 20.2547 -35.2418 -58.4824 C 17 C 21.0581 -34.1874 -57.8490 C 18 C 21.3411 -32.9010 -58.4829 C 19 C 22.1360 -32.9449 -59.8094 C 20 C 23.5699 -33.5435 -59.6662 C 21 C 24.2154 -33.9124 -61.0287 C 22 O 21.4321 -34.3722 -56.6996 O 23 C 20.4182 -34.4209 -64.8198 C 24 Cl 18.1657 -34.0738 -56.5059 Cl 25 H 15.6969 -33.2467 -60.5060 H 26 H 16.9777 -35.6383 -62.3355 H 27 H 15.6540 -32.0407 -58.5572 H 28 H 19.9457 -36.3281 -63.9905 H 29 H 21.9510 -36.7888 -62.7534 H 30 H 22.4303 -36.1937 -64.3398 H 31 H 22.8786 -33.9866 -63.3019 H 32 H 23.4639 -35.8672 -61.1885 H 33 H 20.0344 -36.0339 -57.7630 H 34 H 20.9029 -35.6872 -59.2339 H 35 H 20.3874 -32.4122 -58.6924 H 36 H 21.8884 -32.2587 -57.7827 H 37 H 21.5570 -33.5106 -60.5432 H 38 H 22.2299 -31.9216 -60.1862 H 39 H 24.2116 -32.8067 -59.1614 H 40 H 23.5461 -34.4318 -59.0447 H 41 H 25.2422 -34.2378 -60.8575 H 42 H 24.2574 -33.0112 -61.6622 H 43 H 19.3739 -34.0864 -64.9417 H 44 H 20.7532 -34.8932 -65.7371 H 45 H 21.0503 -33.5435 -64.6223 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 24 1 11 6 16 1 12 7 10 1 13 7 11 2 14 10 12 1 15 12 13 1 16 12 23 1 17 13 14 1 18 14 15 2 19 15 21 1 20 16 17 1 21 17 18 1 22 17 22 2 23 18 19 1 24 19 20 1 25 20 21 1 26 3 25 1 27 8 26 1 28 9 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 18 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @PROPERTY_DATA Total_Score | 1.8155 Crash | -4.1034 Polar | 1.4710 FragIndex | 1 FragRMSD | 1.365 @MOLECULE BindingDB_68258 51 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.5785 -34.1340 -59.6773 C 2 C 17.3670 -33.3894 -59.5536 C 3 C 17.0602 -32.7022 -58.3710 C 4 C 17.9470 -32.7057 -57.2919 C 5 C 19.1536 -33.4277 -57.3764 C 6 C 19.4947 -34.1520 -58.5650 C 7 C 18.8049 -34.8149 -60.9239 C 8 O 16.4552 -33.2702 -60.5602 O 9 O 17.5856 -32.0056 -56.1799 O 10 O 20.0541 -35.1293 -61.3700 O 11 O 17.7766 -35.1283 -61.7508 O 12 C 20.5178 -35.6741 -62.6305 C 13 C 19.8421 -37.0236 -63.0578 C 14 C 20.6173 -38.2177 -62.7411 C 15 C 24.9676 -32.9421 -61.7628 C 16 C 20.7628 -34.9606 -58.6074 C 17 C 21.8567 -34.3184 -59.3376 C 18 C 22.3574 -32.9755 -59.0446 C 19 C 22.0683 -31.9519 -60.1778 C 20 C 22.5279 -32.3472 -61.6135 C 21 C 23.9697 -31.9196 -62.0251 C 22 O 22.5387 -35.0188 -60.0807 O 23 C 20.3898 -34.5818 -63.7259 C 24 Cl 20.1457 -33.3859 -55.9932 Cl 25 C 25.9472 -32.8164 -60.8525 C 26 C 20.1841 -39.4533 -63.0463 C 27 H 16.1825 -32.1830 -58.2858 H 28 H 16.0207 -32.3985 -60.4652 H 29 H 18.3041 -31.3491 -56.0234 H 30 H 21.5929 -35.8596 -62.5187 H 31 H 18.8600 -37.0961 -62.5733 H 32 H 19.6799 -37.0048 -64.1514 H 33 H 21.5105 -38.1228 -62.3126 H 34 H 24.9275 -33.7840 -62.2896 H 35 H 21.1293 -35.1732 -57.6028 H 36 H 20.5459 -35.9402 -59.0378 H 37 H 21.9037 -32.5900 -58.1302 H 38 H 23.4382 -33.0134 -58.8493 H 39 H 20.9857 -31.7857 -60.2156 H 40 H 22.5302 -31.0019 -59.9118 H 41 H 22.4128 -33.4308 -61.7441 H 42 H 21.8355 -31.8643 -62.3130 H 43 H 24.2118 -30.9716 -61.5307 H 44 H 23.9818 -31.7361 -63.0992 H 45 H 19.3413 -34.3300 -63.8880 H 46 H 20.8255 -34.9234 -64.6701 H 47 H 20.9172 -33.6799 -63.4132 H 48 H 26.6009 -33.5524 -60.7191 H 49 H 26.0374 -31.9954 -60.2994 H 50 H 20.7397 -40.2406 -62.8160 H 51 H 19.2961 -39.5930 -63.4735 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 24 1 11 6 16 1 12 7 10 1 13 7 11 2 14 10 12 1 15 12 13 1 16 12 23 1 17 13 14 1 18 14 26 2 19 15 21 1 20 15 25 2 21 16 17 1 22 17 18 1 23 17 22 2 24 18 19 1 25 19 20 1 26 20 21 1 27 3 27 1 28 8 28 1 29 9 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 14 33 1 34 15 34 1 35 16 35 1 36 16 36 1 37 18 37 1 38 18 38 1 39 19 39 1 40 19 40 1 41 20 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 23 45 1 46 23 46 1 47 23 47 1 48 25 48 1 49 25 49 1 50 26 50 1 51 26 51 1 @PROPERTY_DATA Total_Score | 4.8986 Crash | -1.4368 Polar | 1.4735 FragIndex | 1 FragRMSD | 0.716 @MOLECULE BindingDB_68259 45 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.2376 -33.8005 -59.0680 C 2 C 17.9116 -33.4294 -58.7362 C 3 C 17.5249 -33.3591 -57.3912 C 4 C 18.4384 -33.6605 -56.3649 C 5 C 19.7714 -33.9929 -56.6857 C 6 C 20.1874 -34.0930 -58.0437 C 7 C 19.5895 -33.8030 -60.4252 C 8 O 16.9870 -33.1652 -59.7075 O 9 O 17.9906 -33.6065 -55.0809 O 10 O 19.3786 -34.9249 -61.1535 O 11 O 20.0502 -32.6505 -60.9666 O 12 C 19.5027 -35.1720 -62.5668 C 13 C 20.8803 -34.7932 -63.1976 C 14 C 22.0915 -35.5827 -62.6403 C 15 C 23.3737 -35.0928 -63.1273 C 16 C 21.6185 -34.4006 -58.3874 C 17 C 22.4457 -33.2156 -58.6080 C 18 C 23.8849 -33.2963 -58.8117 C 19 C 24.3071 -34.0079 -60.1219 C 20 C 23.7876 -33.3196 -61.4153 C 21 C 24.1102 -34.0987 -62.5999 C 22 O 21.9513 -32.0916 -58.5894 O 23 C 19.1289 -36.6618 -62.7752 C 24 Cl 20.8584 -34.1911 -55.3867 Cl 25 H 16.5637 -33.1051 -57.1454 H 26 H 16.3565 -32.5052 -59.3384 H 27 H 18.4740 -34.3112 -54.6004 H 28 H 18.7417 -34.5672 -63.0668 H 29 H 20.8254 -34.9535 -64.2786 H 30 H 21.0398 -33.7253 -63.0547 H 31 H 22.0748 -35.5794 -61.5504 H 32 H 21.9955 -36.6287 -62.9471 H 33 H 23.7571 -35.5615 -63.9174 H 34 H 22.0870 -35.0046 -57.6046 H 35 H 21.6479 -35.0337 -59.2744 H 36 H 24.3303 -32.2944 -58.8170 H 37 H 24.3217 -33.8322 -57.9627 H 38 H 25.4015 -34.0257 -60.1551 H 39 H 23.9700 -35.0485 -60.0840 H 40 H 22.7114 -33.1521 -61.3577 H 41 H 24.2553 -32.3326 -61.5040 H 42 H 24.9891 -33.9081 -63.0278 H 43 H 19.7316 -37.3008 -62.1263 H 44 H 19.2847 -36.9631 -63.8135 H 45 H 18.0762 -36.8140 -62.5237 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 24 1 11 6 16 1 12 7 10 1 13 7 11 2 14 10 12 1 15 12 13 1 16 12 23 1 17 13 14 1 18 14 15 1 19 15 21 2 20 16 17 1 21 17 18 1 22 17 22 2 23 18 19 1 24 19 20 1 25 20 21 1 26 3 25 1 27 8 26 1 28 9 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @PROPERTY_DATA Total_Score | 0.2516 Crash | -3.0619 Polar | 0.6921 FragIndex | 1 FragRMSD | 1.349 @MOLECULE BindingDB_68260 39 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.5248 -34.1470 -59.5691 C 2 C 17.4009 -33.2919 -59.4201 C 3 C 17.1743 -32.6114 -58.2098 C 4 C 18.0507 -32.7716 -57.1252 C 5 C 19.1528 -33.6455 -57.2400 C 6 C 19.4136 -34.3362 -58.4615 C 7 C 18.7180 -34.7554 -60.8433 C 8 O 16.5366 -33.0882 -60.4556 O 9 O 17.8296 -32.0836 -55.9701 O 10 O 19.8456 -34.5095 -61.5629 O 11 O 17.6943 -35.4317 -61.4147 O 12 C 20.0748 -34.8898 -62.9292 C 13 C 21.4623 -34.4378 -63.4576 C 14 C 21.7681 -33.0619 -63.0956 C 15 C 20.5842 -35.2769 -58.5324 C 16 C 21.8762 -34.6079 -58.4256 C 17 C 22.3433 -33.6268 -59.3881 C 18 C 23.2502 -34.3034 -60.4561 C 19 C 23.7640 -33.3801 -61.5934 C 20 C 22.7476 -32.6104 -62.2902 C 21 O 22.6909 -35.0426 -57.6217 O 22 Cl 20.1230 -33.8357 -55.8533 Cl 23 H 16.3657 -31.9880 -58.1180 H 24 H 16.0006 -32.2895 -60.2289 H 25 H 17.0769 -31.4770 -56.1275 H 26 H 19.9931 -35.9752 -63.0341 H 27 H 19.2968 -34.4348 -63.5493 H 28 H 22.2254 -35.1342 -63.1118 H 29 H 21.4623 -34.5024 -64.5517 H 30 H 21.1710 -32.3693 -63.4842 H 31 H 20.4681 -36.0106 -57.7302 H 32 H 20.5920 -35.8619 -59.4513 H 33 H 21.4933 -33.1423 -59.8755 H 34 H 22.9035 -32.8395 -58.8690 H 35 H 24.1277 -34.7222 -59.9520 H 36 H 22.7054 -35.1410 -60.8897 H 37 H 24.4853 -32.6862 -61.1501 H 38 H 24.3135 -33.9817 -62.3190 H 39 H 22.7876 -31.6230 -62.1542 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 22 1 11 6 15 1 12 7 10 1 13 7 11 2 14 10 12 1 15 12 13 1 16 13 14 1 17 14 20 2 18 15 16 1 19 16 17 1 20 16 21 2 21 17 18 1 22 18 19 1 23 19 20 1 24 3 23 1 25 8 24 1 26 9 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 20 39 1 @PROPERTY_DATA Total_Score | 4.9500 Crash | -0.7711 Polar | 1.5001 FragIndex | 1 FragRMSD | 0.858 @MOLECULE BindingDB_68261 39 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.6071 -34.0552 -59.6918 C 2 C 17.3721 -33.3571 -59.6385 C 3 C 17.0227 -32.6403 -58.4813 C 4 C 17.8672 -32.6193 -57.3597 C 5 C 19.0816 -33.3337 -57.3833 C 6 C 19.4814 -34.0549 -58.5552 C 7 C 18.8964 -34.7592 -60.8753 C 8 O 16.5064 -33.3611 -60.6926 O 9 O 17.4900 -31.9214 -56.2501 O 10 O 19.8083 -34.2809 -61.7704 O 11 O 18.1968 -35.8944 -61.1356 O 12 C 20.1509 -34.9293 -63.0112 C 13 C 21.1524 -34.0947 -63.8551 C 14 C 22.3694 -33.8253 -63.1166 C 15 C 22.6343 -32.6333 -62.5518 C 16 C 20.7786 -34.8130 -58.5502 C 17 C 21.9522 -33.9479 -58.4847 C 18 C 22.2411 -32.9294 -59.4775 C 19 C 23.7044 -32.4349 -61.5932 C 20 O 22.7792 -34.1410 -57.6008 O 21 Cl 20.0232 -33.3235 -55.9605 Cl 22 C 23.5218 -33.2709 -60.2944 C 23 H 16.1373 -32.1325 -58.4568 H 24 H 15.9513 -32.5483 -60.6300 H 25 H 16.9454 -31.1610 -56.5531 H 26 H 20.5849 -35.9147 -62.7978 H 27 H 19.2398 -35.0760 -63.6005 H 28 H 21.4057 -34.6450 -64.7666 H 29 H 20.6634 -33.1656 -64.1689 H 30 H 22.9722 -34.5961 -62.9321 H 31 H 22.0233 -31.8692 -62.7327 H 32 H 20.7639 -35.5088 -57.7045 H 33 H 20.8990 -35.4424 -59.4328 H 34 H 21.3958 -32.8143 -60.1569 H 35 H 22.3775 -31.9630 -58.9817 H 36 H 24.6533 -32.7055 -62.0672 H 37 H 23.7614 -31.3753 -61.3266 H 38 H 24.4003 -33.1090 -59.6584 H 39 H 23.5121 -34.3314 -60.5619 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 21 1 11 6 16 1 12 7 10 1 13 7 11 2 14 10 12 1 15 12 13 1 16 13 14 1 17 14 15 2 18 15 19 1 19 16 17 1 20 17 18 1 21 17 20 2 22 18 22 1 23 19 22 1 24 3 23 1 25 8 24 1 26 9 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 18 34 1 36 18 35 1 37 19 36 1 38 19 37 1 39 22 38 1 40 22 39 1 @PROPERTY_DATA Total_Score | 3.7361 Crash | -1.5400 Polar | 1.4268 FragIndex | 1 FragRMSD | 0.677 @MOLECULE BindingDB_68262 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.7074 -34.0938 -59.6875 C 2 C 17.4449 -33.4569 -59.5860 C 3 C 17.0541 -32.8521 -58.3818 C 4 C 17.9153 -32.8319 -57.2827 C 5 C 19.1911 -33.4374 -57.3636 C 6 C 19.6034 -34.0919 -58.5688 C 7 C 19.0421 -34.7385 -60.8888 C 8 O 16.5810 -33.4029 -60.6459 O 9 O 17.4767 -32.1799 -56.1711 O 10 O 19.5819 -34.0216 -61.9209 O 11 O 18.8903 -36.0854 -60.9585 O 12 C 20.0977 -34.5531 -63.1576 C 13 C 21.4887 -33.9518 -63.5095 C 14 C 22.4490 -33.9022 -62.4135 C 15 C 22.7956 -34.9750 -61.6860 C 16 C 21.0129 -34.6078 -58.7054 C 17 C 21.9529 -33.5954 -59.2038 C 18 C 23.3666 -33.8688 -59.4330 C 19 O 21.5565 -32.4670 -59.4657 O 20 Cl 20.2126 -33.2977 -56.0049 Cl 21 C 23.6774 -34.9295 -60.5281 C 22 H 16.1374 -32.4093 -58.3034 H 23 H 16.0527 -32.5798 -60.5338 H 24 H 18.1411 -32.3377 -55.4633 H 25 H 20.1723 -35.6476 -63.1340 H 26 H 19.3941 -34.2899 -63.9546 H 27 H 21.9289 -34.5300 -64.3299 H 28 H 21.3420 -32.9354 -63.8741 H 29 H 22.8376 -33.0197 -62.1726 H 30 H 22.4006 -35.8554 -61.9185 H 31 H 21.3897 -34.9815 -57.7498 H 32 H 21.0365 -35.4796 -59.3631 H 33 H 23.8750 -32.9416 -59.7094 H 34 H 23.8192 -34.1849 -58.4835 H 35 H 23.6667 -35.9133 -60.0454 H 36 H 24.7007 -34.7654 -60.8846 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 20 1 11 6 16 1 12 7 10 1 13 7 11 2 14 10 12 1 15 12 13 1 16 13 14 1 17 14 15 2 18 15 21 1 19 16 17 1 20 17 18 1 21 17 19 2 22 18 21 1 23 3 22 1 24 8 23 1 25 9 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 18 33 1 35 18 34 1 36 21 35 1 37 21 36 1 @PROPERTY_DATA Total_Score | 2.6498 Crash | -1.1950 Polar | 1.2444 FragIndex | 1 FragRMSD | 1.245 @MOLECULE BindingDB_68263 45 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.5941 -34.4520 -59.2305 C 2 C 17.3932 -33.7492 -59.5028 C 3 C 16.8933 -32.8095 -58.5927 C 4 C 17.5792 -32.5387 -57.4014 C 5 C 18.7780 -33.2317 -57.1095 C 6 C 19.2907 -34.2223 -58.0017 C 7 C 19.0560 -35.3435 -60.2204 C 8 O 16.6683 -33.9769 -60.6273 O 9 O 17.0497 -31.5735 -56.5978 O 10 O 19.3553 -34.8644 -61.4519 O 11 O 19.2622 -36.6461 -59.9378 O 12 C 19.8984 -35.6082 -62.5495 C 13 C 20.2736 -34.6580 -63.7027 C 14 C 21.0359 -33.5187 -63.2185 C 15 C 22.3645 -33.3938 -63.3481 C 16 C 20.5203 -35.0206 -57.6457 C 17 C 21.6963 -34.7043 -58.4397 C 18 C 22.3913 -33.4247 -58.3301 C 19 O 22.2610 -35.6230 -59.0173 O 20 Cl 19.5814 -32.7736 -55.6797 Cl 21 C 23.1019 -32.2581 -62.8165 C 22 C 24.2095 -32.6495 -61.8057 C 23 C 23.7331 -33.4497 -60.5704 C 24 C 22.6679 -32.7285 -59.6912 C 25 H 16.0262 -32.3056 -58.8055 H 26 H 15.9252 -34.5496 -60.3324 H 27 H 17.4900 -31.6492 -55.7256 H 28 H 20.7938 -36.1440 -62.2175 H 29 H 19.1677 -36.3438 -62.8976 H 30 H 20.8245 -35.2167 -64.4693 H 31 H 19.3580 -34.2804 -64.1643 H 32 H 20.5361 -32.8251 -62.7085 H 33 H 22.8751 -34.1138 -63.8108 H 34 H 20.8123 -34.8907 -56.6068 H 35 H 20.2753 -36.0801 -57.7165 H 36 H 21.8093 -32.7260 -57.7240 H 37 H 23.3414 -33.5719 -57.8063 H 38 H 23.5683 -31.7396 -63.6556 H 39 H 22.4334 -31.5425 -62.3292 H 40 H 24.9689 -33.2424 -62.3318 H 41 H 24.7002 -31.7326 -61.4577 H 42 H 23.3370 -34.4057 -60.9233 H 43 H 24.6100 -33.6681 -59.9561 H 44 H 21.7261 -32.6453 -60.2419 H 45 H 23.0241 -31.7136 -59.4816 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 20 1 11 6 16 1 12 7 10 1 13 7 11 2 14 10 12 1 15 12 13 1 16 13 14 1 17 14 15 2 18 15 21 1 19 16 17 1 20 17 18 1 21 17 19 2 22 18 24 1 23 21 22 1 24 22 23 1 25 23 24 1 26 3 25 1 27 8 26 1 28 9 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 18 36 1 38 18 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 24 44 1 46 24 45 1 @PROPERTY_DATA Total_Score | 1.0596 Crash | -4.5086 Polar | 0.7552 FragIndex | 1 FragRMSD | 1.125 @MOLECULE BindingDB_68266 48 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.4177 -34.0960 -59.4308 C 2 C 17.4245 -33.0817 -59.5594 C 3 C 17.2602 -32.1490 -58.5249 C 4 C 18.0562 -32.2034 -57.3678 C 5 C 19.0371 -33.2147 -57.2194 C 6 C 19.2383 -34.1805 -58.2511 C 7 C 18.5136 -35.0528 -60.4545 C 8 O 16.6018 -33.0382 -60.6505 O 9 O 17.8663 -31.2570 -56.3984 O 10 O 19.4359 -34.9290 -61.4654 O 11 O 17.7084 -36.1479 -60.3618 O 12 C 19.6572 -35.9298 -62.4644 C 13 C 20.8124 -35.5255 -63.4120 C 14 C 20.4780 -34.3398 -64.1772 C 15 C 21.1168 -33.1551 -64.1747 C 16 C 20.2182 -35.3024 -58.0332 C 17 C 21.6149 -34.9289 -57.8352 C 18 C 22.4328 -34.2627 -58.8278 C 19 O 22.1772 -35.2525 -56.7855 O 20 C 22.3187 -32.8128 -63.4272 C 21 C 22.0403 -32.4882 -61.9342 C 22 Cl 19.8904 -33.2297 -55.7426 Cl 23 C 22.2336 -32.7237 -58.8121 C 24 C 23.2343 -31.9081 -59.6800 C 25 C 23.3761 -32.3669 -61.1561 C 26 H 16.5391 -31.4243 -58.6288 H 27 H 15.9588 -32.3197 -60.4490 H 28 H 17.4833 -30.4694 -56.8504 H 29 H 19.9238 -36.8800 -61.9747 H 30 H 18.7313 -36.0881 -63.0307 H 31 H 21.7179 -35.4170 -62.8152 H 32 H 20.9917 -36.3581 -64.1060 H 33 H 19.6818 -34.4216 -64.7783 H 34 H 20.7596 -32.4603 -64.7943 H 35 H 19.8652 -35.8621 -57.1592 H 36 H 20.2124 -36.0236 -58.8528 H 37 H 23.4922 -34.4640 -58.6541 H 38 H 22.2006 -34.6719 -59.8117 H 39 H 23.0432 -33.6404 -63.5129 H 40 H 22.7614 -31.9171 -63.8813 H 41 H 21.4755 -31.5501 -61.8600 H 42 H 21.4293 -33.2868 -61.5008 H 43 H 21.2224 -32.4778 -59.1455 H 44 H 22.3376 -32.3558 -57.7890 H 45 H 22.9244 -30.8579 -59.6807 H 46 H 24.2230 -31.9551 -59.2205 H 47 H 23.8951 -33.3294 -61.1796 H 48 H 24.0196 -31.6474 -61.6729 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 22 1 11 6 16 1 12 7 10 1 13 7 11 2 14 10 12 1 15 12 13 1 16 13 14 1 17 14 15 2 18 15 20 1 19 16 17 1 20 17 18 1 21 17 19 2 22 18 23 1 23 20 21 1 24 21 25 1 25 23 24 1 26 24 25 1 27 3 26 1 28 8 27 1 29 9 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 18 37 1 39 18 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 23 43 1 45 23 44 1 46 24 45 1 47 24 46 1 48 25 47 1 49 25 48 1 @PROPERTY_DATA Total_Score | 0.0038 Crash | -6.9091 Polar | 1.5462 FragIndex | 1 FragRMSD | 1.280