@MOLECULE BindingDB_18512 30 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C 88.4370 12.3260 32.5145 C 2 C 89.4453 13.5544 30.7588 C 3 N 88.5635 12.6267 31.1901 N 4 N 90.1990 14.2258 31.6615 N 5 N 87.5477 11.3635 32.8212 N 6 N 89.5903 13.8157 29.4445 N 7 C 89.2379 12.9969 33.4765 C 8 C 89.1982 12.6128 34.8393 C 9 C 89.1457 11.8246 37.5773 C 10 C 88.0202 12.4439 36.9871 C 11 C 88.0407 12.8245 35.6268 C 12 C 90.3102 11.9695 35.4322 C 13 C 90.2841 11.5791 36.7847 C 14 Cl 89.1237 11.3837 39.2151 Cl 15 C 90.1301 13.9944 33.0005 C 16 C 91.0507 14.8103 33.8251 C 17 C 90.9326 16.3351 33.5531 C 18 H 87.4003 11.0890 33.7404 H 19 H 87.0411 10.9392 32.1006 H 20 H 90.2538 14.4595 29.1441 H 21 H 89.0501 13.3347 28.7863 H 22 H 87.1824 12.6122 37.5549 H 23 H 87.2226 13.3019 35.2401 H 24 H 91.1415 11.7670 34.8782 H 25 H 91.1056 11.1264 37.1931 H 26 H 90.8952 14.6575 34.8962 H 27 H 92.0808 14.5062 33.6019 H 28 H 91.1339 16.5633 32.4998 H 29 H 91.6468 16.8891 34.1718 H 30 H 89.9286 16.6918 33.8091 H @BOND 1 1 3 1 2 1 5 1 3 1 7 2 4 2 3 2 5 2 4 1 6 2 6 1 7 4 15 2 8 7 8 1 9 7 15 1 10 8 11 1 11 8 12 2 12 9 10 1 13 9 13 2 14 9 14 1 15 10 11 2 16 12 13 1 17 15 16 1 18 16 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 16 26 1 28 16 27 1 29 17 28 1 30 17 29 1 31 17 30 1 @PROPERTY_DATA Total_Score | 5.5949 Crash | -0.4602 Polar | 2.8241 FragIndex | 1 FragRMSD | 0.167 @MOLECULE BindingDB_18775 27 28 0 0 0 SMALL NO_CHARGES @ATOM 1 C 90.2895 11.8015 36.7815 C 2 C 90.2807 12.1799 35.4262 C 3 C 89.1238 12.7494 34.8438 C 4 C 87.9655 12.9200 35.6378 C 5 C 87.9573 12.5390 36.9937 C 6 C 89.1095 11.9708 37.5661 C 7 C 89.1356 13.1181 33.4733 C 8 C 88.4845 12.3235 32.4961 C 9 C 89.3850 13.6562 30.7550 C 10 C 89.8585 14.2515 33.0094 C 11 N 87.7182 11.2600 32.8012 N 12 N 89.5782 13.8941 29.4502 N 13 N 88.6381 12.6087 31.1770 N 14 N 89.9514 14.4710 31.6715 N 15 Cl 89.1161 11.5282 39.1999 Cl 16 C 90.4982 15.2421 33.9065 C 17 H 91.1315 11.4009 37.1875 H 18 H 91.1209 12.0363 34.8680 H 19 H 87.1177 13.3309 35.2384 H 20 H 87.1176 12.6838 37.5639 H 21 H 87.2962 10.7552 32.0911 H 22 H 87.5514 11.0074 33.7225 H 23 H 90.1646 14.6161 29.1673 H 24 H 89.1714 13.3159 28.7860 H 25 H 89.7443 15.6701 34.5685 H 26 H 90.9574 16.0578 33.3425 H 27 H 91.2741 14.7642 34.5063 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 15 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 16 1 18 1 17 1 19 2 18 1 20 4 19 1 21 5 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 16 25 1 27 16 26 1 28 16 27 1 @PROPERTY_DATA Total_Score | 4.9647 Crash | -0.4559 Polar | 2.9461 FragIndex | 1 FragRMSD | 0.912 @MOLECULE BindingDB_18776 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 90.2727 11.7265 36.7138 C 2 C 90.3038 12.1335 35.3663 C 3 C 89.1741 12.7468 34.7757 C 4 C 88.0141 12.9472 35.5574 C 5 C 87.9797 12.5315 36.9042 C 6 C 89.1062 11.9131 37.4815 C 7 C 89.1981 13.0859 33.4010 C 8 C 88.5048 12.2756 32.4613 C 9 C 89.3494 13.5481 30.6539 C 10 C 89.9196 14.1982 32.8817 C 11 N 87.7046 11.2458 32.8125 N 12 N 89.4881 13.7487 29.3335 N 13 N 88.6146 12.5162 31.1295 N 14 N 89.9496 14.3789 31.5322 N 15 Cl 89.0611 11.3920 39.0932 Cl 16 C 90.6303 15.2325 33.6893 C 17 C 92.1998 15.2211 33.6451 C 18 C 92.8338 15.6264 35.0059 C 19 C 92.8109 13.8885 33.1242 C 20 H 91.0985 11.2821 37.1275 H 21 H 91.1517 11.9714 34.8204 H 22 H 87.1859 13.3836 35.1531 H 23 H 87.1342 12.6804 37.4561 H 24 H 87.2397 10.7449 32.1235 H 25 H 87.5473 11.0231 33.7452 H 26 H 90.0508 14.4730 29.0134 H 27 H 89.0589 13.1512 28.7023 H 28 H 90.3170 16.2199 33.3374 H 29 H 90.2705 15.1744 34.7205 H 30 H 92.5179 15.9921 32.9339 H 31 H 92.4301 16.5859 35.3410 H 32 H 93.9168 15.7413 34.9077 H 33 H 92.6287 14.8735 35.7708 H 34 H 92.6063 13.0728 33.8227 H 35 H 93.8960 13.9793 33.0019 H 36 H 92.3915 13.6292 32.1501 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 15 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 1 20 1 22 2 21 1 23 4 22 1 24 5 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 18 32 1 34 18 33 1 35 19 34 1 36 19 35 1 37 19 36 1 @PROPERTY_DATA Total_Score | 5.4612 Crash | -0.8342 Polar | 2.6522 FragIndex | 1 FragRMSD | 0.756 @MOLECULE BindingDB_18777 51 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 90.2874 11.3764 36.7921 C 2 C 90.3263 11.6360 35.4140 C 3 C 89.2674 12.3266 34.7618 C 4 C 88.1461 12.7002 35.5575 C 5 C 88.1129 12.4594 36.9377 C 6 C 89.2022 11.8199 37.5665 C 7 C 89.3212 12.6894 33.3807 C 8 C 88.3342 12.2076 32.4725 C 9 C 89.3218 13.3646 30.6597 C 10 C 90.2922 13.5880 32.8386 C 11 N 87.3367 11.3770 32.8321 N 12 N 89.4033 13.6845 29.3560 N 13 N 88.3684 12.5475 31.1581 N 14 N 90.2354 13.8666 31.5074 N 15 Cl 89.2013 11.6092 39.2475 Cl 16 C 91.4146 14.2941 33.5415 C 17 C 91.2499 15.8517 33.5627 C 18 C 90.4146 16.4705 34.7272 C 19 C 89.4334 15.5178 35.4460 C 20 C 88.7247 16.1229 36.6905 C 21 C 89.5490 15.9850 38.0155 C 22 C 88.8740 16.5787 39.2882 C 23 C 89.7413 17.5850 40.0988 C 24 C 89.9985 18.9423 39.3966 C 25 H 91.0566 10.8628 37.2342 H 26 H 91.1468 11.3385 34.8746 H 27 H 87.3663 13.2078 35.1307 H 28 H 87.3008 12.7561 37.4843 H 29 H 86.6949 11.0872 32.1708 H 30 H 87.2435 11.0717 33.7498 H 31 H 90.1314 14.2594 29.0516 H 32 H 88.7790 13.3122 28.7133 H 33 H 91.6219 13.9369 34.5332 H 34 H 92.3214 14.0525 32.9723 H 35 H 92.2508 16.2961 33.6347 H 36 H 90.8236 16.1957 32.6188 H 37 H 91.0950 16.9004 35.4634 H 38 H 89.8215 17.2821 34.3005 H 39 H 88.6930 15.1768 34.7144 H 40 H 90.0015 14.6615 35.7814 H 41 H 88.4590 17.1676 36.4845 H 42 H 87.7704 15.5960 36.8365 H 43 H 89.7197 14.9156 38.1801 H 44 H 90.5425 16.4314 37.8940 H 45 H 87.9211 17.0536 39.0394 H 46 H 88.6376 15.7529 39.9663 H 47 H 89.2370 17.7811 41.0501 H 48 H 90.7085 17.1209 40.3276 H 49 H 90.6101 18.8027 38.5085 H 50 H 90.5405 19.6113 40.0735 H 51 H 89.0526 19.4168 39.1147 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 15 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 1 25 1 27 2 26 1 28 4 27 1 29 5 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 24 49 1 51 24 50 1 52 24 51 1 @PROPERTY_DATA Total_Score | 7.2584 Crash | -1.1496 Polar | 2.2348 FragIndex | 1 FragRMSD | 0.644 @MOLECULE BindingDB_18779 33 34 0 0 0 SMALL NO_CHARGES @ATOM 1 C 90.3333 11.5996 36.8528 C 2 C 90.3273 11.9863 35.5026 C 3 C 89.1837 12.5868 34.9288 C 4 C 88.0277 12.7543 35.7261 C 5 C 88.0306 12.3528 37.0762 C 6 C 89.1894 11.7909 37.6589 C 7 C 89.2176 13.0015 33.5677 C 8 C 88.4348 12.3326 32.5868 C 9 C 89.4572 13.5647 30.8476 C 10 C 90.1134 14.0087 33.1010 C 11 N 87.5418 11.3649 32.8727 N 12 N 89.6218 13.8364 29.5427 N 13 N 88.5749 12.6259 31.2647 N 14 N 90.1899 14.2361 31.7609 N 15 C 91.0247 14.8095 33.9596 C 16 C 91.0006 16.3343 33.6554 C 17 C 89.2343 11.3861 39.0841 C 18 H 91.1850 11.2027 37.2494 H 19 H 91.1708 11.8459 34.9422 H 20 H 87.1872 13.1937 35.3363 H 21 H 87.1898 12.4981 37.6359 H 22 H 87.0537 10.9353 32.1524 H 23 H 87.3753 11.0915 33.7833 H 24 H 90.2950 14.4744 29.2519 H 25 H 89.0979 13.3496 28.8845 H 26 H 90.7791 14.6989 35.0201 H 27 H 92.0524 14.4487 33.8123 H 28 H 91.3172 16.5387 32.6207 H 29 H 91.6910 16.8480 34.3216 H 30 H 89.9961 16.7408 33.8026 H 31 H 89.5186 10.3362 39.1763 H 32 H 88.2719 11.5226 39.5835 H 33 H 89.9757 11.9974 39.6039 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 17 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 15 1 18 15 16 1 19 1 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 17 33 1 @PROPERTY_DATA Total_Score | 6.7841 Crash | -0.3624 Polar | 2.8986 FragIndex | 1 FragRMSD | 0.226 @MOLECULE BindingDB_18780 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C 90.3312 11.6783 36.7289 C 2 C 90.3324 12.0188 35.3596 C 3 C 89.2022 12.6274 34.7653 C 4 C 88.0484 12.8254 35.5576 C 5 C 88.0327 12.4420 36.9133 C 6 C 89.1759 11.8854 37.5156 C 7 C 89.2286 13.0200 33.4002 C 8 C 88.4205 12.3483 32.4461 C 9 C 89.4054 13.5829 30.6834 C 10 C 90.1148 14.0196 32.9180 C 11 N 87.5409 11.3762 32.7550 N 12 N 89.5477 13.8402 29.3717 N 13 N 88.5376 12.6457 31.1294 N 14 N 90.1585 14.2514 31.5811 N 15 C 91.0671 14.8211 33.7369 C 16 C 90.9586 16.3488 33.5237 C 17 O 89.1007 11.6465 38.8671 O 18 C 89.9152 10.5766 39.3782 C 19 H 91.1730 11.2749 37.1512 H 20 H 91.1816 11.8550 34.8137 H 21 H 87.2121 13.2567 35.1574 H 22 H 87.1863 12.6020 37.4712 H 23 H 87.0497 10.9381 32.0461 H 24 H 87.4016 11.0972 33.6705 H 25 H 90.2092 14.4900 29.0697 H 26 H 89.0162 13.3576 28.7140 H 27 H 90.9348 14.6405 34.8039 H 28 H 92.0796 14.5113 33.4732 H 29 H 91.1337 16.6109 32.4751 H 30 H 91.7124 16.8538 34.1338 H 31 H 89.9719 16.7132 33.8256 H 32 H 89.7007 9.6310 38.8667 H 33 H 89.7023 10.4568 40.4417 H 34 H 90.9784 10.8293 39.2628 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 17 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 15 1 18 15 16 1 19 17 18 1 20 1 19 1 21 2 20 1 22 4 21 1 23 5 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 18 32 1 34 18 33 1 35 18 34 1 @PROPERTY_DATA Total_Score | 6.1268 Crash | -1.1662 Polar | 2.7885 FragIndex | 1 FragRMSD | 0.159 @MOLECULE BindingDB_18781 30 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C 88.0410 12.3728 37.0018 C 2 C 88.0070 12.7891 35.6576 C 3 C 89.1665 12.7227 34.8508 C 4 C 90.3737 12.2767 35.4415 C 5 C 90.4086 11.8708 36.7869 C 6 C 89.2405 11.9069 37.5666 C 7 C 89.1508 13.1132 33.4794 C 8 C 88.4738 12.3350 32.4991 C 9 C 89.3738 13.6655 30.7554 C 10 C 89.8750 14.2492 33.0109 C 11 N 87.6948 11.2710 32.7755 N 12 N 89.5524 13.8923 29.4451 N 13 N 88.6172 12.6279 31.1815 N 14 N 89.9540 14.4725 31.6720 N 15 C 90.5102 15.2759 33.8843 C 16 C 91.6814 16.0261 33.2088 C 17 Br 89.2966 11.3713 39.3457 Br 18 H 87.1929 12.4255 37.5712 H 19 H 87.1330 13.1677 35.2861 H 20 H 91.2499 12.2834 34.9054 H 21 H 91.2895 11.5539 37.1972 H 22 H 87.2379 10.8114 32.0543 H 23 H 87.5317 10.9849 33.6855 H 24 H 90.1638 14.5888 29.1501 H 25 H 89.1317 13.3107 28.7919 H 26 H 89.7514 16.0116 34.1666 H 27 H 90.8755 14.8303 34.8129 H 28 H 92.4259 15.3202 32.8313 H 29 H 92.1618 16.6877 33.9331 H 30 H 91.3131 16.6351 32.3797 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 17 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 15 1 18 15 16 1 19 1 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @PROPERTY_DATA Total_Score | 5.7466 Crash | -0.8278 Polar | 2.9383 FragIndex | 1 FragRMSD | 0.412 @MOLECULE BindingDB_18782 42 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 88.3004 12.4203 36.6044 C 2 C 88.2966 12.8374 35.2681 C 3 C 89.4296 12.6471 34.4629 C 4 C 90.5801 12.0614 35.0253 C 5 C 90.5913 11.6969 36.3785 C 6 C 89.4566 11.8556 37.2136 C 7 C 89.3993 13.0223 33.1060 C 8 C 88.4942 12.3934 32.2107 C 9 C 89.3388 13.6825 30.4102 C 10 C 90.2693 14.0179 32.5811 C 11 N 87.6322 11.4302 32.5885 N 12 N 89.3732 14.0072 29.1089 N 13 N 88.4977 12.7355 30.8969 N 14 N 90.1846 14.3067 31.2551 N 15 C 91.2995 14.7839 33.3386 C 16 C 91.0833 16.3109 33.2894 C 17 C 89.5303 11.4631 38.6734 C 18 C 89.9490 9.9599 38.8101 C 19 C 90.6055 12.3614 39.3727 C 20 C 88.1715 11.6366 39.4365 C 21 H 87.4489 12.5835 37.1328 H 22 H 87.4499 13.2584 34.8815 H 23 H 91.4213 11.9278 34.4632 H 24 H 91.4572 11.3075 36.7549 H 25 H 87.0483 11.0187 31.9312 H 26 H 87.5639 11.1498 33.5191 H 27 H 90.0283 14.6597 28.7995 H 28 H 88.7867 13.5728 28.4686 H 29 H 91.3345 14.4932 34.3846 H 30 H 92.2763 14.5529 32.9212 H 31 H 91.1662 16.6751 32.2632 H 32 H 91.8437 16.8109 33.8947 H 33 H 90.0943 16.5616 33.6862 H 34 H 89.2849 9.3171 38.2230 H 35 H 89.9161 9.6481 39.8545 H 36 H 90.9727 9.7898 38.4768 H 37 H 91.5897 12.2348 38.9154 H 38 H 90.7002 12.1008 40.4272 H 39 H 90.3288 13.4139 39.2920 H 40 H 87.8783 12.6838 39.4500 H 41 H 88.2420 11.2970 40.4694 H 42 H 87.3766 11.0636 38.9465 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 17 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 15 1 18 15 16 1 19 17 18 1 20 17 19 1 21 17 20 1 22 1 21 1 23 2 22 1 24 4 23 1 25 5 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 18 34 1 36 18 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 20 42 1 @PROPERTY_DATA Total_Score | 4.3194 Crash | -3.1672 Polar | 2.2934 FragIndex | 1 FragRMSD | 0.350 @MOLECULE BindingDB_18783 30 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C 90.2876 11.8038 36.8743 C 2 C 90.3270 12.1184 35.4978 C 3 C 89.1974 12.6487 34.8317 C 4 C 88.0009 12.8114 35.5709 C 5 C 87.9394 12.4524 36.9335 C 6 C 89.0787 11.9510 37.5891 C 7 C 89.2470 12.9920 33.4443 C 8 C 88.4174 12.3250 32.5014 C 9 C 89.3867 13.5281 30.7073 C 10 C 90.1538 13.9705 32.9240 C 11 N 87.5402 11.3532 32.8220 N 12 N 89.5118 13.7827 29.3941 N 13 N 88.5110 12.6064 31.1775 N 14 N 90.1739 14.1806 31.5822 N 15 C 91.1352 14.7709 33.6986 C 16 C 91.0004 16.2988 33.4892 C 17 Cl 91.7122 11.2540 37.6237 Cl 18 Cl 88.9473 11.5493 39.2358 Cl 19 H 91.2023 11.9884 34.9845 H 20 H 87.1637 13.1897 35.1264 H 21 H 87.0582 12.5704 37.4458 H 22 H 87.0441 10.9130 32.1117 H 23 H 87.4156 11.0748 33.7428 H 24 H 90.1847 14.4195 29.0866 H 25 H 88.9696 13.3020 28.7481 H 26 H 91.0723 14.5740 34.7658 H 27 H 92.1365 14.4747 33.3689 H 28 H 91.1723 16.5591 32.4481 H 29 H 91.7494 16.8108 34.0964 H 30 H 90.0088 16.6463 33.7893 H @BOND 1 1 2 1 2 1 6 2 3 1 17 1 4 2 3 2 5 3 4 1 6 3 7 1 7 4 5 2 8 5 6 1 9 6 18 1 10 7 8 1 11 7 10 2 12 8 11 1 13 8 13 2 14 9 12 1 15 9 13 1 16 9 14 2 17 10 14 1 18 10 15 1 19 15 16 1 20 2 19 1 21 4 20 1 22 5 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @PROPERTY_DATA Total_Score | 5.1622 Crash | -0.7863 Polar | 2.7056 FragIndex | 1 FragRMSD | 0.612 @MOLECULE BindingDB_18784 30 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C 90.1345 11.5425 36.9869 C 2 C 90.2302 11.8770 35.6173 C 3 C 89.1634 12.5234 34.9505 C 4 C 87.9852 12.8116 35.6864 C 5 C 87.8846 12.4669 37.0447 C 6 C 88.9560 11.8356 37.6959 C 7 C 89.2552 12.9026 33.5788 C 8 C 88.4622 12.2717 32.5811 C 9 C 89.4703 13.5719 30.8740 C 10 C 90.1471 13.9247 33.1323 C 11 N 87.5703 11.2934 32.8325 N 12 N 89.6320 13.8925 29.5809 N 13 N 88.5975 12.6193 31.2729 N 14 N 90.2132 14.2028 31.8031 N 15 C 91.0698 14.7230 33.9872 C 16 C 90.8108 16.2479 33.9567 C 17 Cl 91.4313 10.8096 37.7887 Cl 18 H 91.0903 11.6624 35.1081 H 19 H 87.2025 13.2939 35.2395 H 20 H 87.0306 12.6833 37.5696 H 21 H 88.8780 11.6021 38.6886 H 22 H 87.0828 10.9066 32.0940 H 23 H 87.4112 10.9703 33.7307 H 24 H 90.3017 14.5501 29.3227 H 25 H 89.1156 13.4349 28.8982 H 26 H 91.0129 14.3596 35.0191 H 27 H 92.1063 14.5817 33.6736 H 28 H 90.9189 16.6312 32.9401 H 29 H 91.5390 16.7589 34.5985 H 30 H 89.8027 16.4690 34.3287 H @BOND 1 1 2 1 2 1 6 2 3 1 17 1 4 2 3 2 5 3 4 1 6 3 7 1 7 4 5 2 8 5 6 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 15 1 18 15 16 1 19 2 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @PROPERTY_DATA Total_Score | 5.3373 Crash | -0.4054 Polar | 2.9617 FragIndex | 1 FragRMSD | 0.297 @MOLECULE BindingDB_18785 27 28 0 0 0 SMALL NO_CHARGES @ATOM 1 C 90.2032 11.7919 36.9259 C 2 C 90.2636 12.1326 35.5580 C 3 C 89.1352 12.6760 34.8977 C 4 C 87.9419 12.8608 35.6322 C 5 C 87.8749 12.5106 36.9946 C 6 C 89.0046 11.9785 37.6442 C 7 C 89.1995 13.0288 33.5169 C 8 C 88.4684 12.3067 32.5315 C 9 C 89.3818 13.6406 30.7989 C 10 C 90.0048 14.1071 33.0543 C 11 N 87.6597 11.2746 32.8206 N 12 N 89.5255 13.9344 29.4980 N 13 N 88.5875 12.6282 31.2155 N 14 N 90.0520 14.3639 31.7194 N 15 C 90.7817 15.0115 33.9347 C 16 Cl 91.5646 11.1692 37.7143 Cl 17 H 91.1297 11.9826 35.0419 H 18 H 87.1141 13.2582 35.1845 H 19 H 87.0103 12.6469 37.5230 H 20 H 88.9552 11.7324 38.6374 H 21 H 87.1992 10.8221 32.1024 H 22 H 87.5103 10.9880 33.7363 H 23 H 90.1464 14.6295 29.2215 H 24 H 89.0571 13.4063 28.8322 H 25 H 90.1294 15.4680 34.6813 H 26 H 91.2558 15.8143 33.3618 H 27 H 91.5710 14.4541 34.4370 H @BOND 1 1 2 1 2 1 6 2 3 1 16 1 4 2 3 2 5 3 4 1 6 3 7 1 7 4 5 2 8 5 6 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 15 1 18 2 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 15 25 1 27 15 26 1 28 15 27 1 @PROPERTY_DATA Total_Score | 4.4073 Crash | -0.4835 Polar | 2.8783 FragIndex | 1 FragRMSD | 0.301 @MOLECULE BindingDB_18788 30 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C 87.9715 12.4569 36.9605 C 2 C 88.0286 12.8698 35.6148 C 3 C 89.1939 12.6427 34.8526 C 4 C 90.2916 11.9939 35.4510 C 5 C 90.2306 11.5959 36.7958 C 6 C 89.0731 11.8188 37.5531 C 7 C 89.2434 13.0237 33.4869 C 8 C 88.4694 12.3345 32.5177 C 9 C 89.4444 13.5971 30.7660 C 10 C 90.1344 14.0319 33.0167 C 11 N 87.6270 11.3364 32.8250 N 12 N 89.5710 13.8749 29.4573 N 13 N 88.5938 12.6417 31.1965 N 14 N 90.1812 14.2679 31.6743 N 15 C 91.0609 14.8439 33.8593 C 16 C 90.9194 16.3651 33.6246 C 17 H 87.1192 12.6215 37.5078 H 18 H 87.2111 13.3309 35.2004 H 19 H 91.1371 11.8045 34.9156 H 20 H 91.0324 11.1299 37.2216 H 21 H 89.0292 11.5316 38.5327 H 22 H 87.1566 10.8795 32.1226 H 23 H 87.4994 11.0516 33.7417 H 24 H 90.2041 14.5549 29.1523 H 25 H 89.0365 13.3861 28.8083 H 26 H 90.8990 14.6814 34.9277 H 27 H 92.0820 14.5393 33.6340 H 28 H 91.1228 16.6184 32.5839 H 29 H 91.6239 16.9068 34.2552 H 30 H 89.9045 16.6949 33.8713 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 7 8 1 9 7 10 2 10 8 11 1 11 8 13 2 12 9 12 1 13 9 13 1 14 9 14 2 15 10 14 1 16 10 15 1 17 15 16 1 18 1 17 1 19 2 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @PROPERTY_DATA Total_Score | 5.3707 Crash | -0.4085 Polar | 2.9086 FragIndex | 1 FragRMSD | 0.190 @MOLECULE BindingDB_18789 27 28 0 0 0 SMALL NO_CHARGES @ATOM 1 C 90.3044 11.7750 36.7527 C 2 C 90.3278 12.1518 35.3935 C 3 C 89.1771 12.7078 34.7844 C 4 C 88.0047 12.8782 35.5595 C 5 C 87.9778 12.4894 36.9101 C 6 C 89.1261 11.9339 37.5079 C 7 C 89.1941 13.0602 33.4076 C 8 C 88.4906 12.2822 32.4518 C 9 C 89.3601 13.5944 30.6790 C 10 C 89.9390 14.1629 32.9160 C 11 N 87.6981 11.2455 32.7768 N 12 N 89.5018 13.8276 29.3661 N 13 N 88.5981 12.5683 31.1266 N 14 N 89.9932 14.3833 31.5750 N 15 C 90.6755 15.1070 33.7860 C 16 H 91.1388 11.3705 37.1863 H 17 H 91.1842 12.0030 34.8532 H 18 H 87.1672 13.2846 35.1438 H 19 H 87.1263 12.5994 37.4565 H 20 H 89.1059 11.6423 38.4828 H 21 H 87.2528 10.7457 32.0774 H 22 H 87.5538 10.9972 33.7027 H 23 H 90.0907 14.5372 29.0536 H 24 H 89.0354 13.2685 28.7229 H 25 H 90.0054 15.5244 34.5405 H 26 H 91.0939 15.9333 33.2130 H 27 H 91.4966 14.5894 34.2847 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 7 8 1 9 7 10 2 10 8 11 1 11 8 13 2 12 9 12 1 13 9 13 1 14 9 14 2 15 10 14 1 16 10 15 1 17 1 16 1 18 2 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 15 25 1 27 15 26 1 28 15 27 1 @PROPERTY_DATA Total_Score | 4.5631 Crash | -0.3800 Polar | 2.7710 FragIndex | 1 FragRMSD | 0.691 @MOLECULE BindingDB_18790 42 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 90.1267 11.5347 36.7651 C 2 C 90.1560 11.9426 35.4185 C 3 C 89.0696 12.6561 34.8533 C 4 C 87.9123 12.8658 35.6504 C 5 C 87.8809 12.4449 36.9943 C 6 C 89.0034 11.8131 37.5571 C 7 C 89.1191 13.0364 33.4763 C 8 C 88.3274 12.3200 32.5361 C 9 C 89.2942 13.5430 30.7546 C 10 C 90.0314 14.0203 32.9615 C 11 N 87.5279 11.2852 32.8445 N 12 N 89.4018 13.7408 29.4326 N 13 N 88.4431 12.6077 31.2225 N 14 N 90.0759 14.2342 31.6179 N 15 C 91.1300 14.6894 33.7337 C 16 C 91.4690 16.1329 33.2530 C 17 C 92.9893 16.5407 33.3195 C 18 C 94.0181 15.4742 33.8231 C 19 C 95.4534 16.0005 34.1491 C 20 C 95.5395 17.0636 35.2655 C 21 H 90.9231 11.0286 37.1618 H 22 H 90.9824 11.7071 34.8525 H 23 H 87.0889 13.3235 35.2395 H 24 H 87.0388 12.5974 37.5500 H 25 H 88.9810 11.5307 38.5374 H 26 H 87.0895 10.8118 32.1184 H 27 H 87.4631 10.9721 33.7667 H 28 H 90.0315 14.3943 29.0850 H 29 H 88.9096 13.1825 28.8046 H 30 H 90.8935 14.7534 34.7976 H 31 H 92.0316 14.0827 33.6075 H 32 H 91.1505 16.2567 32.2074 H 33 H 90.9006 16.8473 33.8471 H 34 H 93.3230 16.8644 32.3254 H 35 H 93.0909 17.4089 33.9922 H 36 H 93.6097 14.9709 34.7205 H 37 H 94.1439 14.6965 33.0563 H 38 H 96.0815 15.1410 34.4596 H 39 H 95.9231 16.4104 33.2297 H 40 H 95.2211 18.0287 34.8602 H 41 H 96.5594 17.1662 35.6188 H 42 H 94.8663 16.7950 36.0931 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 7 8 1 9 7 10 2 10 8 11 1 11 8 13 2 12 9 12 1 13 9 13 1 14 9 14 2 15 10 14 1 16 10 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 1 21 1 23 2 22 1 24 4 23 1 25 5 24 1 26 6 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 17 34 1 36 17 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 20 42 1 @PROPERTY_DATA Total_Score | 6.2859 Crash | -1.5998 Polar | 2.4021 FragIndex | 1 FragRMSD | 0.289 @MOLECULE BindingDB_18791 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 90.2822 11.6320 36.8038 C 2 C 90.2651 12.0117 35.4493 C 3 C 89.1224 12.6215 34.8886 C 4 C 87.9852 12.8235 35.6991 C 5 C 87.9960 12.4258 37.0498 C 6 C 89.1487 11.8425 37.6052 C 7 C 89.1485 13.0420 33.5355 C 8 C 88.4815 12.2984 32.5276 C 9 C 89.4724 13.6291 30.8367 C 10 C 89.8861 14.1831 33.1188 C 11 N 87.6465 11.2809 32.8064 N 12 N 89.6928 13.8662 29.5340 N 13 N 88.6742 12.6027 31.2197 N 14 N 90.0270 14.4187 31.7869 N 15 C 90.3881 15.2381 34.0407 C 16 C 91.6453 16.0023 33.5759 C 17 C 92.9791 15.2363 33.7833 C 18 C 93.8736 15.9792 34.7096 C 19 C 94.8034 16.9148 34.1945 C 20 C 95.5465 17.7353 35.0581 C 21 C 95.3993 17.6094 36.4494 C 22 C 94.5038 16.6645 36.9807 C 23 C 93.7396 15.8548 36.1153 C 24 H 91.1166 11.2044 37.2049 H 25 H 91.0987 11.8454 34.8795 H 26 H 87.1524 13.2743 35.3151 H 27 H 87.1717 12.5711 37.6352 H 28 H 89.1586 11.5676 38.5900 H 29 H 87.1786 10.8298 32.0885 H 30 H 87.4443 11.0415 33.7234 H 31 H 90.3163 14.5606 29.2596 H 32 H 89.2865 13.2925 28.8634 H 33 H 89.5929 15.9726 34.1418 H 34 H 90.5740 14.8537 35.0469 H 35 H 91.5298 16.2895 32.5253 H 36 H 91.6792 16.9270 34.1656 H 37 H 92.7559 14.2434 34.1941 H 38 H 93.4740 15.0870 32.8198 H 39 H 94.9172 17.0349 33.1850 H 40 H 96.1835 18.4340 34.6746 H 41 H 95.9307 18.2161 37.0773 H 42 H 94.3887 16.5811 37.9960 H 43 H 93.0637 15.1996 36.5200 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 7 8 1 9 7 10 2 10 8 11 1 11 8 13 2 12 9 12 1 13 9 13 1 14 9 14 2 15 10 14 1 16 10 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 2 21 18 23 1 22 19 20 1 23 20 21 2 24 21 22 1 25 22 23 2 26 1 24 1 27 2 25 1 28 4 26 1 29 5 27 1 30 6 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 @PROPERTY_DATA Total_Score | 7.0534 Crash | -0.7854 Polar | 3.0770 FragIndex | 1 FragRMSD | 0.415