@MOLECULE BindingDB_25772 38 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 52.2380 49.4443 34.6876 C 2 C 52.8640 48.1849 34.7192 C 3 C 52.2786 47.1292 35.4403 C 4 C 51.0686 47.3419 36.1250 C 5 C 50.4426 48.5965 36.0855 C 6 C 51.0160 49.6738 35.3697 C 7 C 50.3462 50.8976 35.2509 C 8 O 50.3366 51.3578 34.1139 O 9 C 48.7490 52.6356 35.9423 C 10 C 49.8777 51.2975 37.6513 C 11 C 50.2897 52.6127 38.3713 C 12 C 49.1622 53.9450 36.6722 C 13 N 49.6842 51.5524 36.2307 N 14 N 49.3456 53.6899 38.0914 N 15 C 48.6748 54.3927 39.0694 C 16 C 48.2786 55.7478 38.8775 C 17 C 48.3275 53.8053 40.3151 C 18 C 47.6146 54.5155 41.2972 C 19 C 47.2382 55.8496 41.0719 C 20 C 47.5712 56.4679 39.8579 C 21 H 52.6782 50.1944 34.1486 H 22 H 53.7360 48.0281 34.2135 H 23 H 52.7267 46.2116 35.4621 H 24 H 50.6316 46.5747 36.6330 H 25 H 49.5398 48.7114 36.5573 H 26 H 47.7509 52.3334 36.2904 H 27 H 48.6464 52.8684 34.8769 H 28 H 50.6456 50.5526 37.8658 H 29 H 48.9388 50.9326 38.0786 H 30 H 50.4402 52.4106 39.4306 H 31 H 51.2713 52.9202 37.9963 H 32 H 50.1005 54.3250 36.2549 H 33 H 48.3816 54.6776 36.4553 H 34 H 48.5413 56.2591 38.0348 H 35 H 48.5463 52.8316 40.5147 H 36 H 47.3581 54.0589 42.1755 H 37 H 46.7139 56.3683 41.7814 H 38 H 47.3201 57.4500 39.6920 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 6 7 1 8 7 8 2 9 7 13 1 10 9 12 1 11 9 13 1 12 10 11 1 13 10 13 1 14 11 14 1 15 12 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 16 20 1 20 17 18 2 21 18 19 1 22 19 20 2 23 1 21 1 24 2 22 1 25 3 23 1 26 4 24 1 27 5 25 1 28 9 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 @PROPERTY_DATA Total_Score | 5.4276 Crash | -1.0590 Polar | 1.0411 FragIndex | 1 FragRMSD | 0.279 @MOLECULE BindingDB_25773 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 52.0764 49.4043 34.3378 C 2 C 52.8485 48.2293 34.2564 C 3 C 52.5710 47.1299 35.0905 C 4 C 51.5095 47.2483 36.0019 C 5 C 50.7728 48.4439 36.0876 C 6 C 51.0027 49.5682 35.2624 C 7 C 50.2994 50.8103 35.3435 C 8 O 50.3040 51.3849 34.2593 O 9 C 48.7593 52.6165 36.0108 C 10 C 49.6677 51.2635 37.7802 C 11 C 50.1577 52.5545 38.4996 C 12 C 49.1820 53.9157 36.7457 C 13 N 49.6511 51.4902 36.3341 N 14 N 49.2863 53.6776 38.1782 N 15 C 48.5976 54.4244 39.1193 C 16 C 48.2974 53.9235 40.4181 C 17 C 48.1345 55.7426 38.8388 C 18 C 47.4059 56.4992 39.7742 C 19 C 47.1229 55.9640 41.0368 C 20 C 47.5714 54.6754 41.3611 C 21 C 53.3919 45.9002 35.0133 C 22 H 52.3186 50.1549 33.6889 H 23 H 53.6079 48.1764 33.5713 H 24 H 51.2913 46.4783 36.6442 H 25 H 50.1101 48.4872 36.8287 H 26 H 47.7420 52.3580 36.3172 H 27 H 48.6816 52.8636 34.9499 H 28 H 50.2762 50.4625 38.1601 H 29 H 48.6550 51.0328 38.1207 H 30 H 50.2698 52.3682 39.5673 H 31 H 51.1663 52.7859 38.1422 H 32 H 50.1488 54.2515 36.3608 H 33 H 48.4413 54.6683 36.4754 H 34 H 48.5485 52.9733 40.6883 H 35 H 48.3631 56.2015 37.9576 H 36 H 47.0909 57.4417 39.5385 H 37 H 46.5953 56.5109 41.7190 H 38 H 47.3533 54.2756 42.2793 H 39 H 53.3705 45.5024 33.9978 H 40 H 53.0293 45.1229 35.6891 H 41 H 54.4209 46.1352 35.2829 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 21 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 8 2 10 7 13 1 11 9 12 1 12 9 13 1 13 10 11 1 14 10 13 1 15 11 14 1 16 12 14 1 17 14 15 1 18 15 16 2 19 15 17 1 20 16 20 1 21 17 18 2 22 18 19 1 23 19 20 2 24 1 22 1 25 2 23 1 26 4 24 1 27 5 25 1 28 9 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 @PROPERTY_DATA Total_Score | 5.9279 Crash | -1.0692 Polar | 1.1500 FragIndex | 1 FragRMSD | 0.270 @MOLECULE BindingDB_25774 44 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 50.4399 48.5256 35.9449 C 2 C 51.0887 47.2778 35.9642 C 3 C 52.3199 47.0883 35.3052 C 4 C 52.8850 48.1820 34.6188 C 5 C 52.2441 49.4344 34.6133 C 6 C 51.0142 49.6356 35.2829 C 7 C 50.3333 50.8530 35.2004 C 8 O 50.3106 51.3410 34.0751 O 9 C 49.8917 51.1926 37.6138 C 10 C 48.7434 52.5655 35.9508 C 11 C 49.1768 53.8509 36.6972 C 12 C 50.3173 52.4830 38.3651 C 13 N 49.6795 51.4787 36.2028 N 14 N 49.3859 53.5713 38.1107 N 15 C 48.7718 54.2988 39.1114 C 16 C 48.4374 53.7393 40.3733 C 17 C 48.4440 55.6695 38.9272 C 18 C 47.8054 56.4549 39.9171 C 19 C 47.4775 55.8400 41.1451 C 20 C 47.7900 54.4905 41.3719 C 21 C 52.9891 45.7701 35.3435 C 22 C 47.4907 57.8811 39.6267 C 23 F 46.9722 58.5850 40.6887 F 24 F 48.6214 58.5467 39.2144 F 25 F 46.5646 57.9342 38.6176 F 26 H 49.5265 48.6069 36.3989 H 27 H 50.6418 46.4992 36.4472 H 28 H 53.7684 48.0780 34.1146 H 29 H 52.6859 50.2026 34.1048 H 30 H 50.6702 50.4492 37.7924 H 31 H 48.9646 50.8087 38.0479 H 32 H 47.7574 52.2657 36.3148 H 33 H 48.6180 52.8153 34.8935 H 34 H 50.1034 54.2347 36.2622 H 35 H 48.3939 54.5877 36.5063 H 36 H 50.4615 52.2523 39.4215 H 37 H 51.3010 52.7884 37.9919 H 38 H 48.6086 52.7547 40.5710 H 39 H 48.7226 56.1390 38.0646 H 40 H 47.0039 56.3632 41.8854 H 41 H 47.5310 54.0506 42.2603 H 42 H 53.2153 45.5076 36.3808 H 43 H 53.9237 45.7691 34.7816 H 44 H 52.3331 45.0104 34.9179 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 21 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 8 2 10 7 13 1 11 9 12 1 12 9 13 1 13 10 11 1 14 10 13 1 15 11 14 1 16 12 14 1 17 14 15 1 18 15 16 2 19 15 17 1 20 16 20 1 21 17 18 2 22 18 19 1 23 18 22 1 24 19 20 2 25 22 23 1 26 22 24 1 27 22 25 1 28 1 26 1 29 2 27 1 30 4 28 1 31 5 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 16 38 1 41 17 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 21 44 1 @PROPERTY_DATA Total_Score | 5.9624 Crash | -2.0550 Polar | 1.0325 FragIndex | 1 FragRMSD | 0.208 @MOLECULE BindingDB_25775 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 50.4672 48.6390 36.0886 C 2 C 51.2290 47.4614 36.1993 C 3 C 52.3925 47.2711 35.4223 C 4 C 52.7567 48.2876 34.5116 C 5 C 52.0142 49.4795 34.4304 C 6 C 50.8708 49.6963 35.2383 C 7 C 50.1459 50.8936 35.1567 C 8 O 50.1239 51.3793 34.0301 O 9 C 49.6833 51.2186 37.5800 C 10 C 48.6458 52.6861 35.9307 C 11 C 49.1240 53.9343 36.7309 C 12 C 50.1853 52.4766 38.3516 C 13 N 49.5104 51.5351 36.1668 N 14 N 49.2864 53.6021 38.1392 N 15 C 48.6483 54.2853 39.1611 C 16 C 48.3477 53.6773 40.4120 C 17 C 48.2558 55.6496 39.0250 C 18 C 47.5970 56.3491 40.0533 C 19 C 47.3144 55.7076 41.2659 C 20 C 47.6864 54.3691 41.4442 C 21 C 53.1901 46.0305 35.5701 C 22 Cl 47.1577 57.9686 39.8457 Cl 23 H 49.6113 48.7156 36.6358 H 24 H 50.9294 46.7432 36.8606 H 25 H 53.5746 48.1742 33.9086 H 26 H 52.3211 50.1976 33.7739 H 27 H 50.4023 50.4226 37.7666 H 28 H 48.7234 50.8944 37.9989 H 29 H 47.6315 52.4303 36.2594 H 30 H 48.5715 52.9772 34.8794 H 31 H 50.0810 54.2816 36.3294 H 32 H 48.3914 54.7229 36.5536 H 33 H 50.3436 52.2257 39.4022 H 34 H 51.1766 52.7487 37.9663 H 35 H 48.5515 52.6953 40.5853 H 36 H 48.4961 56.1805 38.1892 H 37 H 46.8428 56.2088 42.0183 H 38 H 47.4562 53.8925 42.3179 H 39 H 53.5709 45.9644 36.5916 H 40 H 54.0408 46.0026 34.8855 H 41 H 52.5610 45.1605 35.3705 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 21 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 8 2 10 7 13 1 11 9 12 1 12 9 13 1 13 10 11 1 14 10 13 1 15 11 14 1 16 12 14 1 17 14 15 1 18 15 16 2 19 15 17 1 20 16 20 1 21 17 18 2 22 18 19 1 23 18 22 1 24 19 20 2 25 1 23 1 26 2 24 1 27 4 25 1 28 5 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 16 35 1 38 17 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 @PROPERTY_DATA Total_Score | 5.2057 Crash | -1.5925 Polar | 0.9720 FragIndex | 1 FragRMSD | 0.314 @MOLECULE BindingDB_25780 47 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C 50.5904 48.6234 36.0849 C 2 C 51.3538 47.4441 36.1692 C 3 C 52.5077 47.2549 35.3749 C 4 C 52.8279 48.2759 34.4466 C 5 C 52.0678 49.4553 34.3670 C 6 C 50.9522 49.6767 35.2113 C 7 C 50.2127 50.8633 35.1268 C 8 O 50.1545 51.3346 33.9967 O 9 C 49.8234 51.2342 37.5516 C 10 C 48.7017 52.6469 35.9066 C 11 C 49.1511 53.9266 36.6660 C 12 C 50.2855 52.5176 38.2988 C 13 N 49.6021 51.5200 36.1408 N 14 N 49.3620 53.6199 38.0724 N 15 C 48.7305 54.3058 39.0931 C 16 C 48.4377 53.6981 40.3448 C 17 C 48.3268 55.6623 38.9447 C 18 C 47.6744 56.3668 39.9762 C 19 C 47.3857 55.7224 41.1914 C 20 C 47.7623 54.3841 41.3693 C 21 Cl 47.2397 57.9892 39.7709 Cl 22 C 53.3844 46.0427 35.5094 C 23 C 54.0207 45.9473 36.9221 C 24 C 52.6645 44.7277 35.1107 C 25 H 49.7585 48.7056 36.6756 H 26 H 51.0599 46.7233 36.8332 H 27 H 53.6466 48.1807 33.8361 H 28 H 52.3470 50.1640 33.6868 H 29 H 50.5833 50.4726 37.7207 H 30 H 48.8929 50.8669 37.9974 H 31 H 47.7052 52.3698 36.2618 H 32 H 48.5877 52.9118 34.8525 H 33 H 50.0805 54.3006 36.2290 H 34 H 48.3805 54.6806 36.4922 H 35 H 50.4475 52.2745 39.3481 H 36 H 51.2675 52.8083 37.9140 H 37 H 48.6613 52.7225 40.5199 H 38 H 48.5587 56.1820 38.0966 H 39 H 46.8969 56.2195 41.9421 H 40 H 47.5306 53.9084 42.2449 H 41 H 54.2298 46.1354 34.8177 H 42 H 54.6141 46.8380 37.1314 H 43 H 54.6857 45.0846 36.9761 H 44 H 53.2604 45.8451 37.6950 H 45 H 51.8671 44.4847 35.8123 H 46 H 53.3799 43.9029 35.1021 H 47 H 52.2406 44.8198 34.1110 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 22 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 8 2 10 7 13 1 11 9 12 1 12 9 13 1 13 10 11 1 14 10 13 1 15 11 14 1 16 12 14 1 17 14 15 1 18 15 16 2 19 15 17 1 20 16 20 1 21 17 18 2 22 18 19 1 23 18 21 1 24 19 20 2 25 22 23 1 26 22 24 1 27 1 25 1 28 2 26 1 29 4 27 1 30 5 28 1 31 9 29 1 32 9 30 1 33 10 31 1 34 10 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 16 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 24 47 1 @PROPERTY_DATA Total_Score | 5.4485 Crash | -1.6728 Polar | 0.9351 FragIndex | 1 FragRMSD | 0.300 @MOLECULE BindingDB_25781 50 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 50.5527 48.5010 36.0787 C 2 C 51.2962 47.3024 36.2002 C 3 C 52.5685 47.1364 35.5932 C 4 C 52.9990 48.2114 34.7735 C 5 C 52.2695 49.4109 34.6584 C 6 C 51.0592 49.5975 35.3444 C 7 C 50.3423 50.7910 35.2281 C 8 O 50.3376 51.2675 34.0971 O 9 C 48.7665 52.5280 35.9628 C 10 C 49.9161 51.1684 37.6394 C 11 C 50.3474 52.4694 38.3717 C 12 C 49.2069 53.8271 36.6922 C 13 N 49.6990 51.4369 36.2252 N 14 N 49.4171 53.5595 38.1078 N 15 C 48.7726 54.2730 39.0989 C 16 C 48.4270 53.7006 40.3538 C 17 C 48.4070 55.6359 38.9029 C 18 C 47.7094 56.3671 39.8854 C 19 C 47.3514 55.7527 41.0939 C 20 C 47.7159 54.4216 41.3299 C 21 Cl 47.3188 57.9884 39.6185 Cl 22 C 53.4115 45.8924 35.8816 C 23 C 54.8269 45.8687 35.2073 C 24 C 53.6741 45.7937 37.4256 C 25 C 52.6513 44.6147 35.3909 C 26 H 49.6435 48.5529 36.5291 H 27 H 50.8871 46.5690 36.7769 H 28 H 53.8668 48.1805 34.2499 H 29 H 52.6646 50.1548 34.0778 H 30 H 47.7821 52.2286 36.3354 H 31 H 48.6422 52.7629 34.9033 H 32 H 50.7083 50.4423 37.8361 H 33 H 48.9931 50.7747 38.0779 H 34 H 50.4966 52.2419 39.4283 H 35 H 51.3317 52.7616 37.9882 H 36 H 50.1306 54.2034 36.2468 H 37 H 48.4198 54.5569 36.4888 H 38 H 48.6298 52.7264 40.5650 H 39 H 48.6903 56.1362 38.0628 H 40 H 46.8350 56.2747 41.8033 H 41 H 47.4400 53.9695 42.2069 H 42 H 54.7383 45.8228 34.1286 H 43 H 55.4152 44.9812 35.5002 H 44 H 55.4106 46.7474 35.4759 H 45 H 54.3163 46.6158 37.7524 H 46 H 54.1689 44.8521 37.6815 H 47 H 52.7566 45.8421 38.0082 H 48 H 51.7227 44.4572 35.9400 H 49 H 53.2580 43.7166 35.5232 H 50 H 52.4057 44.7025 34.3301 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 22 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 8 2 10 7 13 1 11 9 12 1 12 9 13 1 13 10 11 1 14 10 13 1 15 11 14 1 16 12 14 1 17 14 15 1 18 15 16 2 19 15 17 1 20 16 20 1 21 17 18 2 22 18 19 1 23 18 21 1 24 19 20 2 25 22 23 1 26 22 24 1 27 22 25 1 28 1 26 1 29 2 27 1 30 4 28 1 31 5 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 16 38 1 41 17 39 1 42 19 40 1 43 20 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 25 50 1 @PROPERTY_DATA Total_Score | 4.6603 Crash | -3.5399 Polar | 1.0770 FragIndex | 1 FragRMSD | 0.364 @MOLECULE BindingDB_25789 42 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C 52.2306 49.4853 34.5538 C 2 C 52.8900 48.2402 34.5102 C 3 C 52.3093 47.1187 35.1304 C 4 C 51.0785 47.2444 35.7993 C 5 C 50.4259 48.4996 35.8565 C 6 C 50.9879 49.6290 35.2146 C 7 C 50.3051 50.8466 35.2005 C 8 O 50.2860 51.3875 34.1000 O 9 C 49.8628 51.0078 37.6165 C 10 C 48.8441 52.6166 36.0947 C 11 C 49.4033 53.8030 36.9241 C 12 C 50.4374 52.1768 38.4716 C 13 N 49.6897 51.4387 36.2419 N 14 N 49.5908 53.4092 38.3589 N 15 C 50.1005 54.5303 39.2124 C 16 C 49.0906 55.6074 39.4185 C 17 C 47.9659 55.3872 40.2517 C 18 C 47.0235 56.4071 40.4769 C 19 C 47.1870 57.6649 39.8622 C 20 C 48.2830 57.8902 39.0138 C 21 C 49.2371 56.8742 38.8063 C 22 H 52.6794 50.2855 34.1070 H 23 H 53.7781 48.1477 34.0143 H 24 H 52.7832 46.2108 35.0957 H 25 H 50.6522 46.4277 36.2414 H 26 H 49.5270 48.5568 36.3319 H 27 H 50.5331 50.1446 37.7174 H 28 H 48.8905 50.7080 38.0245 H 29 H 47.8358 52.3751 36.4526 H 30 H 48.7333 52.9478 35.0579 H 31 H 50.3528 54.1261 36.4837 H 32 H 48.7009 54.6386 36.8502 H 33 H 50.4749 51.8443 39.5128 H 34 H 51.4650 52.3861 38.1496 H 35 H 48.6673 53.1597 38.7198 H 36 H 50.3685 54.1515 40.2035 H 37 H 51.0161 54.9299 38.7710 H 38 H 47.8242 54.4763 40.7017 H 39 H 46.2219 56.2448 41.0952 H 40 H 46.5057 58.4086 40.0353 H 41 H 48.3980 58.8008 38.5601 H 42 H 50.0318 57.0655 38.1933 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 6 7 1 8 7 8 2 9 7 13 1 10 9 12 1 11 9 13 1 12 10 11 1 13 10 13 1 14 11 14 1 15 12 14 1 16 14 15 1 17 15 16 1 18 16 17 2 19 16 21 1 20 17 18 1 21 18 19 2 22 19 20 1 23 20 21 2 24 1 22 1 25 2 23 1 26 3 24 1 27 4 25 1 28 5 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 14 35 1 38 15 36 1 39 15 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 @PROPERTY_DATA Total_Score | 6.2606 Crash | -0.7201 Polar | 1.0477 FragIndex | 1 FragRMSD | 0.108 @MOLECULE BindingDB_25790 42 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C 50.4586 48.4749 35.8749 C 2 C 51.2378 47.2853 35.8527 C 3 C 52.4609 47.2589 35.1719 C 4 C 52.8979 48.4002 34.4584 C 5 C 52.1202 49.5721 34.4755 C 6 C 50.8980 49.6373 35.1948 C 7 C 50.1403 50.8099 35.1843 C 8 O 50.1135 51.3715 34.0858 O 9 C 49.7312 50.9685 37.6123 C 10 C 48.5685 52.4862 36.0764 C 11 C 49.0610 53.7449 36.8380 C 12 C 50.2974 52.1725 38.4244 C 13 N 49.5035 51.3719 36.2338 N 14 C 49.9495 54.6537 39.0967 C 15 C 48.9662 55.7472 39.3680 C 16 C 47.9120 55.5406 40.2901 C 17 C 47.0077 56.5712 40.6035 C 18 C 47.1472 57.8355 40.0083 C 19 C 48.1770 58.0579 39.0781 C 20 C 49.0818 57.0242 38.7630 C 21 C 49.3593 53.4217 38.3348 C 22 Cl 54.3449 48.3657 33.5895 Cl 23 H 49.5646 48.4575 36.3575 H 24 H 50.8911 46.4503 36.3329 H 25 H 53.0224 46.4045 35.1763 H 26 H 52.4666 50.3951 33.9784 H 27 H 50.4461 50.1406 37.7069 H 28 H 48.7826 50.6301 38.0506 H 29 H 47.5935 52.1808 36.4789 H 30 H 48.4028 52.7715 35.0321 H 31 H 49.9654 54.1175 36.3506 H 32 H 48.2943 54.5226 36.7719 H 33 H 50.4106 51.8656 39.4694 H 34 H 51.2970 52.4264 38.0430 H 35 H 50.8054 55.0362 38.5295 H 36 H 50.3412 54.3229 40.0635 H 37 H 47.8036 54.6348 40.7561 H 38 H 46.2598 56.4070 41.2805 H 39 H 46.5046 58.5887 40.2571 H 40 H 48.2789 58.9763 38.6436 H 41 H 49.8306 57.2100 38.0926 H 42 H 48.4135 53.1449 38.8160 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 4 22 1 7 5 6 2 8 6 7 1 9 7 8 2 10 7 13 1 11 9 12 1 12 9 13 1 13 10 11 1 14 10 13 1 15 11 21 1 16 12 21 1 17 14 15 1 18 14 21 1 19 15 16 2 20 15 20 1 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 2 25 1 23 1 26 2 24 1 27 3 25 1 28 5 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 14 35 1 38 14 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 @PROPERTY_DATA Total_Score | 5.9741 Crash | -1.4504 Polar | 1.0540 FragIndex | 1 FragRMSD | 0.173 @MOLECULE BindingDB_25791 42 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C 52.2577 49.4082 34.5614 C 2 C 52.9176 48.1657 34.5193 C 3 C 52.3433 47.0399 35.1498 C 4 C 51.0993 47.1637 35.7928 C 5 C 50.4357 48.4145 35.8350 C 6 C 51.0075 49.5581 35.2116 C 7 C 50.3345 50.7791 35.1795 C 8 O 50.3394 51.3252 34.0816 O 9 C 49.8429 50.9356 37.5967 C 10 C 48.7516 52.4616 36.0339 C 11 C 49.2203 53.7115 36.8235 C 12 C 50.4061 52.1379 38.4310 C 13 N 49.6679 51.3439 36.2104 N 14 C 50.0353 54.6213 39.1039 C 15 C 49.0205 55.6825 39.3779 C 16 C 49.1050 56.9554 38.7572 C 17 C 48.1524 57.9537 39.0347 C 18 C 47.0965 57.6970 39.9293 C 19 C 47.0046 56.4431 40.5533 C 20 C 47.9557 55.4436 40.2740 C 21 C 49.4736 53.3867 38.3294 C 22 F 49.2847 48.4925 36.4347 F 23 H 52.7043 50.2117 34.1124 H 24 H 53.8218 48.0748 34.0475 H 25 H 52.8218 46.1378 35.1180 H 26 H 50.6736 46.3373 36.2266 H 27 H 50.5182 50.0904 37.7165 H 28 H 48.8864 50.6189 38.0196 H 29 H 47.7619 52.1602 36.3976 H 30 H 48.6222 52.7625 34.9921 H 31 H 50.1387 54.0846 36.3689 H 32 H 48.4685 54.4975 36.7241 H 33 H 50.5070 51.8275 39.4759 H 34 H 51.4067 52.3875 38.0609 H 35 H 50.8812 55.0212 38.5399 H 36 H 50.4431 54.2923 40.0653 H 37 H 49.8590 57.1626 38.1017 H 38 H 48.2196 58.8724 38.5817 H 39 H 46.4133 58.4274 40.1416 H 40 H 46.2455 56.2592 41.2135 H 41 H 47.8709 54.5422 40.7488 H 42 H 48.5133 53.1065 38.7757 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 22 1 8 6 7 1 9 7 8 2 10 7 13 1 11 9 12 1 12 9 13 1 13 10 11 1 14 10 13 1 15 11 21 1 16 12 21 1 17 14 15 1 18 14 21 1 19 15 16 2 20 15 20 1 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 2 25 1 23 1 26 2 24 1 27 3 25 1 28 4 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 14 35 1 38 14 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 @PROPERTY_DATA Total_Score | 6.5918 Crash | -0.6748 Polar | 1.0755 FragIndex | 1 FragRMSD | 0.140 @MOLECULE BindingDB_25792 45 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C 50.3440 48.4377 35.7641 C 2 C 50.9599 47.1745 35.7452 C 3 C 52.2363 46.9990 35.1767 C 4 C 52.8728 48.1173 34.6058 C 5 C 52.2560 49.3795 34.6231 C 6 C 50.9873 49.5673 35.2151 C 7 C 50.3527 50.8079 35.1866 C 8 O 50.3440 51.3321 34.0804 O 9 C 49.8855 50.9847 37.6113 C 10 C 48.8755 52.5719 36.0528 C 11 C 49.3205 53.7794 36.9225 C 12 C 50.3931 52.1401 38.5163 C 13 N 49.7422 51.4173 36.2267 N 14 C 49.9683 54.5496 39.3203 C 15 C 48.9633 55.6296 39.5357 C 16 C 47.8392 55.4219 40.3829 C 17 C 46.9030 56.4548 40.6062 C 18 C 47.0709 57.7047 39.9741 C 19 C 48.1637 57.9183 39.1112 C 20 C 49.1052 56.8906 38.8971 C 21 C 49.4570 53.3788 38.4233 C 22 C 52.8587 45.6590 35.1727 C 23 H 49.4072 48.5198 36.1679 H 24 H 50.4604 46.3739 36.1396 H 25 H 53.7885 48.0196 34.1633 H 26 H 52.7491 50.1696 34.2041 H 27 H 50.5923 50.1668 37.7359 H 28 H 48.9138 50.6360 37.9774 H 29 H 47.8518 52.2910 36.3386 H 30 H 48.8221 52.9147 35.0146 H 31 H 50.2753 54.1609 36.5455 H 32 H 48.5757 54.5717 36.8181 H 33 H 50.4450 51.7857 39.5519 H 34 H 51.4087 52.4115 38.2089 H 35 H 50.8811 54.9647 38.8861 H 36 H 50.2578 54.1540 40.3001 H 37 H 47.7021 54.5144 40.8507 H 38 H 46.0967 56.2963 41.2218 H 39 H 46.3930 58.4514 40.1427 H 40 H 48.2772 58.8217 38.6398 H 41 H 49.8914 57.0630 38.2630 H 42 H 48.4702 53.0759 38.7914 H 43 H 52.9523 45.2904 36.2002 H 44 H 53.8573 45.6698 34.7283 H 45 H 52.2331 44.9699 34.6014 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 22 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 8 2 10 7 13 1 11 9 12 1 12 9 13 1 13 10 11 1 14 10 13 1 15 11 21 1 16 12 21 1 17 14 15 1 18 14 21 1 19 15 16 2 20 15 20 1 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 2 25 1 23 1 26 2 24 1 27 4 25 1 28 5 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 14 35 1 38 14 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 22 45 1 @PROPERTY_DATA Total_Score | 6.9496 Crash | -0.5838 Polar | 1.0592 FragIndex | 1 FragRMSD | 0.157 @MOLECULE BindingDB_25793 45 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C 50.3253 48.5925 35.9867 C 2 C 50.9360 47.3210 35.8383 C 3 C 52.1493 47.1973 35.1418 C 4 C 52.7873 48.3349 34.6076 C 5 C 52.1259 49.5856 34.6964 C 6 C 50.8908 49.7356 35.3840 C 7 C 50.2462 50.9873 35.4045 C 8 O 50.2064 51.5214 34.2993 O 9 C 49.1512 52.9869 36.3493 C 10 C 49.7866 51.1256 37.8204 C 11 C 50.5989 52.0889 38.7333 C 12 C 49.8685 54.0329 37.2488 C 13 N 49.7456 51.6528 36.4667 N 14 C 48.8247 53.7243 39.6991 C 15 C 48.4362 55.1265 40.0415 C 16 C 47.7354 55.8863 39.0800 C 17 C 47.3134 57.2087 39.3494 C 18 C 47.5841 57.7778 40.6035 C 19 C 48.2679 57.0268 41.5813 C 20 C 48.7015 55.7189 41.2977 C 21 C 50.0622 53.5623 38.7369 C 22 C 54.0786 48.2172 33.8978 C 23 H 49.4381 48.6601 36.4967 H 24 H 50.4853 46.4969 36.2367 H 25 H 52.5709 46.2674 35.0343 H 26 H 52.5566 50.3950 34.2451 H 27 H 48.0911 52.9268 36.6348 H 28 H 49.1608 53.3772 35.3197 H 29 H 50.2394 50.1256 37.8724 H 30 H 48.7601 51.0452 38.1947 H 31 H 50.6155 51.6853 39.7515 H 32 H 51.6372 52.0980 38.3740 H 33 H 50.8670 54.1848 36.8243 H 34 H 49.3241 55.0011 37.1841 H 35 H 49.0380 53.1999 40.6350 H 36 H 47.9473 53.2249 39.2692 H 37 H 47.5278 55.4521 38.1788 H 38 H 46.7987 57.7357 38.6464 H 39 H 47.2628 58.7280 40.8125 H 40 H 48.4647 57.4515 42.4928 H 41 H 49.1890 55.1931 42.0291 H 42 H 50.8532 54.1929 39.1614 H 43 H 54.7795 47.6100 34.4801 H 44 H 54.5484 49.1930 33.7321 H 45 H 53.9059 47.7449 32.9269 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 4 22 1 7 5 6 2 8 6 7 1 9 7 8 2 10 7 13 1 11 9 12 1 12 9 13 1 13 10 11 1 14 10 13 1 15 11 21 1 16 12 21 1 17 14 15 1 18 14 21 1 19 15 16 2 20 15 20 1 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 2 25 1 23 1 26 2 24 1 27 3 25 1 28 5 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 14 35 1 38 14 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 22 45 1 @PROPERTY_DATA Total_Score | 7.1190 Crash | -1.9456 Polar | 1.0997 FragIndex | 1 FragRMSD | 0.849 @MOLECULE BindingDB_25798 55 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C 50.4379 48.6034 35.7574 C 2 C 52.8920 48.0988 34.4837 C 3 C 52.2894 49.3659 34.3818 C 4 C 51.0576 49.6404 35.0237 C 5 O 50.3334 51.2179 33.6840 O 6 C 50.4307 50.8749 34.8573 C 7 C 49.2697 51.9219 38.2210 C 8 C 50.3790 51.5447 37.2115 C 9 C 49.1542 52.8521 35.4975 C 10 C 48.1575 53.3196 36.6008 C 11 N 49.9153 51.6524 35.8354 N 12 N 48.7582 53.3090 37.9758 N 13 C 49.6209 54.5394 38.2688 C 14 C 48.7869 55.6365 38.8665 C 15 C 47.2178 57.7331 39.9768 C 16 C 48.2126 58.0248 39.0266 C 17 C 48.9910 56.9871 38.4842 C 18 C 47.7913 55.3697 39.8412 C 19 C 47.0088 56.4047 40.3850 C 20 C 50.8844 54.4249 39.0773 C 21 C 50.9415 53.6495 40.2537 C 22 C 52.1275 53.4915 40.9870 C 23 C 53.2871 54.1824 40.5924 C 24 C 53.2448 55.0193 39.4630 C 25 C 52.0546 55.1468 38.7237 C 26 C 51.0393 47.3356 35.8551 C 27 F 46.5004 58.6957 40.4855 F 28 F 54.3932 54.0401 41.2691 F 29 C 52.2715 47.0672 35.2186 C 30 C 52.9140 45.7371 35.2982 C 31 H 49.5314 48.7576 36.2073 H 32 H 53.7834 47.9313 34.0078 H 33 H 52.7592 50.0880 33.8306 H 34 H 48.4508 51.2106 38.0751 H 35 H 49.5762 51.7615 39.2588 H 36 H 51.2335 52.2124 37.3413 H 37 H 50.7185 50.5437 37.4770 H 38 H 48.5532 52.6987 34.5925 H 39 H 49.8555 53.6613 35.2807 H 40 H 47.7787 54.3170 36.3502 H 41 H 47.2870 52.6549 36.5903 H 42 H 47.9570 53.3814 38.6025 H 43 H 49.9625 54.9012 37.2927 H 44 H 48.3794 58.9906 38.7337 H 45 H 49.7247 57.2288 37.8151 H 46 H 47.6207 54.4143 40.1601 H 47 H 46.2900 56.1887 41.0800 H 48 H 50.1131 53.1574 40.5503 H 49 H 52.1466 52.8789 41.8096 H 50 H 54.0765 55.5415 39.1830 H 51 H 52.0485 55.7820 37.9218 H 52 H 50.5602 46.6055 36.3821 H 53 H 53.0919 45.3485 34.2931 H 54 H 52.2964 45.0152 35.8346 H 55 H 53.8698 45.8242 35.8172 H @BOND 1 1 4 1 2 1 26 2 3 2 3 1 4 2 29 2 5 3 4 2 6 4 6 1 7 5 6 2 8 6 11 1 9 7 8 1 10 7 12 1 11 8 11 1 12 9 10 1 13 9 11 1 14 10 12 1 15 12 13 1 16 13 14 1 17 13 20 1 18 14 17 2 19 14 18 1 20 15 16 2 21 15 19 1 22 15 27 1 23 16 17 1 24 18 19 2 25 20 21 2 26 20 25 1 27 21 22 1 28 22 23 2 29 23 24 1 30 23 28 1 31 24 25 2 32 26 29 1 33 29 30 1 34 1 31 1 35 2 32 1 36 3 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 12 42 1 46 13 43 1 47 16 44 1 48 17 45 1 49 18 46 1 50 19 47 1 51 21 48 1 52 22 49 1 53 24 50 1 54 25 51 1 55 26 52 1 56 30 53 1 57 30 54 1 58 30 55 1 @PROPERTY_DATA Total_Score | 7.1032 Crash | -3.3289 Polar | 0.6815 FragIndex | 1 FragRMSD | 0.624 @MOLECULE BindingDB_25799 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C 50.2994 48.7203 35.9319 C 2 C 52.7007 47.9432 34.6896 C 3 C 52.1642 49.2226 34.4517 C 4 C 50.9632 49.6331 35.0805 C 5 O 50.2617 51.1699 33.6636 O 6 C 50.4264 50.8994 34.8457 C 7 C 49.5828 51.9967 38.1875 C 8 C 50.6798 51.7615 37.1264 C 9 C 49.3100 52.9909 35.4859 C 10 C 48.3134 53.3640 36.6263 C 11 N 50.0975 51.8006 35.7940 N 12 N 48.9342 53.3334 37.9989 N 13 C 49.7335 54.5896 38.3408 C 14 C 48.8613 55.6529 38.9459 C 15 C 47.2255 57.6960 40.0625 C 16 C 47.0791 56.3647 40.4874 C 17 C 47.8950 55.3559 39.9411 C 18 C 49.0035 57.0053 38.5465 C 19 C 48.1898 58.0166 39.0908 C 20 C 50.9813 54.4552 39.1748 C 21 C 52.1793 55.1131 38.7959 C 22 C 53.3691 54.9481 39.5238 C 23 C 53.3831 54.1437 40.6758 C 24 C 52.2006 53.5204 41.0986 C 25 C 51.0190 53.6781 40.3548 C 26 C 50.8366 47.4422 36.1677 C 27 F 46.4802 58.6311 40.5814 F 28 F 54.4844 53.9715 41.3515 F 29 C 52.0378 47.0540 35.5516 C 30 H 49.4182 48.9770 36.3843 H 31 H 53.5711 47.6600 34.2337 H 32 H 52.6661 49.8576 33.8277 H 33 H 48.8272 51.2103 38.0808 H 34 H 49.9732 51.8833 39.1968 H 35 H 51.4339 52.5486 37.1964 H 36 H 51.1934 50.8326 37.3696 H 37 H 48.7211 52.8696 34.5711 H 38 H 49.9888 53.8278 35.3141 H 39 H 47.8787 54.3464 36.4191 H 40 H 47.4847 52.6484 36.6061 H 41 H 48.1471 53.3146 38.6472 H 42 H 50.0708 54.9828 37.3761 H 43 H 46.3835 56.1278 41.1989 H 44 H 47.7709 54.3994 40.2797 H 45 H 49.7107 57.2671 37.8554 H 46 H 48.3071 58.9833 38.7820 H 47 H 52.1920 55.7237 37.9858 H 48 H 54.2198 55.4081 39.2101 H 49 H 52.2186 52.9194 41.9228 H 50 H 50.1861 53.1884 40.6557 H 51 H 50.3491 46.7973 36.7860 H 52 H 52.4255 46.1232 35.7237 H @BOND 1 1 4 1 2 1 26 2 3 2 3 1 4 2 29 2 5 3 4 2 6 4 6 1 7 5 6 2 8 6 11 1 9 7 8 1 10 7 12 1 11 8 11 1 12 9 10 1 13 9 11 1 14 10 12 1 15 12 13 1 16 13 14 1 17 13 20 1 18 14 17 2 19 14 18 1 20 15 16 2 21 15 19 1 22 15 27 1 23 16 17 1 24 18 19 2 25 20 21 2 26 20 25 1 27 21 22 1 28 22 23 2 29 23 24 1 30 23 28 1 31 24 25 2 32 26 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 7 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 12 41 1 45 13 42 1 46 16 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 21 47 1 51 22 48 1 52 24 49 1 53 25 50 1 54 26 51 1 55 29 52 1 @PROPERTY_DATA Total_Score | 6.8949 Crash | -3.1358 Polar | 0.8187 FragIndex | 1 FragRMSD | 0.690