@MOLECULE BindingDB_6619 39 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.7834 8.9243 21.8806 C 2 C 9.0559 9.4847 23.1382 C 3 C 6.8877 8.8516 23.9695 C 4 C 6.5872 8.2648 22.7141 C 5 C 7.5385 8.3065 21.6755 C 6 N 8.1103 9.4291 24.1084 N 7 N 6.0842 8.9417 25.0778 N 8 C 4.8419 8.5286 25.2852 C 9 O 4.2479 7.8618 24.4488 O 10 N 4.0950 8.7414 26.3561 N 11 C 4.1731 9.3670 27.5789 C 12 C 3.8350 10.4523 30.2172 C 13 C 2.7568 9.8554 29.5530 C 14 C 2.9352 9.2922 28.2765 C 15 C 5.0693 10.5320 29.5473 C 16 C 5.2361 10.0587 28.2345 C 17 C 6.2133 11.1308 29.9679 C 18 C 6.6074 10.4329 27.8292 C 19 C 7.4488 12.7002 27.3337 C 20 C 7.9881 12.1991 28.6899 C 21 C 6.7799 11.4665 26.6898 C 22 N 7.0775 11.1408 28.9708 N 23 O 6.3463 11.7215 31.0325 O 24 H 9.4777 8.9572 21.1311 H 25 H 9.9494 9.9412 23.3206 H 26 H 5.6925 7.8164 22.5293 H 27 H 7.3230 7.8827 20.7701 H 28 H 6.4757 9.4258 25.8098 H 29 H 3.2245 8.3207 26.2438 H 30 H 3.7096 10.8535 31.1512 H 31 H 1.8405 9.8233 29.9987 H 32 H 2.1204 8.8327 27.8535 H 33 H 7.2253 9.5437 27.6866 H 34 H 6.6911 13.4739 27.5004 H 35 H 8.2412 13.1184 26.7053 H 36 H 9.0053 11.8004 28.6052 H 37 H 7.9759 13.0122 29.4254 H 38 H 7.4538 11.0746 25.9348 H 39 H 5.8237 11.7191 26.2185 H @BOND 1 1 2 1 2 1 5 2 3 2 6 2 4 3 4 2 5 3 6 1 6 3 7 1 7 4 5 1 8 7 8 am 9 8 9 2 10 8 10 am 11 10 11 1 12 11 14 2 13 11 16 1 14 12 13 2 15 12 15 1 16 13 14 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 22 1 21 17 23 2 22 18 21 1 23 18 22 1 24 19 20 1 25 19 21 1 26 20 22 1 27 1 24 1 28 2 25 1 29 4 26 1 30 5 27 1 31 7 28 1 32 10 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 18 33 1 37 19 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 21 38 1 42 21 39 1 @PROPERTY_DATA Total_Score | 4.7552 Crash | -1.0221 Polar | 1.7316 FragIndex | 1 FragRMSD | 0.705 @MOLECULE BindingDB_6620 46 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.2660 8.6283 24.0882 C 2 C 8.6438 8.5685 24.2354 C 3 C 9.1771 8.6741 22.9589 C 4 N 8.1351 8.7976 22.1232 N 5 N 7.0121 8.7732 22.7734 N 6 N 6.3963 8.6001 25.1240 N 7 C 5.0803 8.6910 25.0490 C 8 O 4.5058 8.5695 23.9765 O 9 N 4.2743 8.8571 26.0813 N 10 C 4.4686 9.1616 27.4032 C 11 C 4.3717 9.8204 30.1926 C 12 C 3.3587 9.0490 29.6055 C 13 C 3.4030 8.7328 28.2355 C 14 C 5.4316 10.2517 29.3780 C 15 C 5.4959 9.9425 28.0103 C 16 C 6.4833 11.0405 29.7184 C 17 C 6.7338 10.5659 27.4991 C 18 C 7.9048 12.5665 26.8542 C 19 C 8.0739 12.3530 28.3760 C 20 C 6.6802 11.7077 26.4667 C 21 N 7.2273 11.2400 28.6470 N 22 O 6.6261 11.5865 30.8036 O 23 C 10.6083 8.6410 22.5934 C 24 N 11.3672 7.5252 23.2047 N 25 C 10.9585 6.1561 22.8205 C 26 H 9.1661 8.4685 25.1117 H 27 H 8.2111 8.8986 21.1608 H 28 H 6.7814 8.5261 26.0066 H 29 H 3.3382 8.7286 25.8557 H 30 H 4.3367 10.0647 31.1854 H 31 H 2.5729 8.7244 30.1680 H 32 H 2.6295 8.1829 27.8485 H 33 H 7.4646 9.8052 27.2175 H 34 H 7.7495 13.6212 26.6130 H 35 H 8.7923 12.2125 26.3164 H 36 H 9.1097 12.1192 28.6340 H 37 H 7.7489 13.2438 28.9228 H 38 H 6.7699 11.3419 25.4441 H 39 H 5.7530 12.2787 26.5737 H 40 H 10.7112 8.5937 21.5102 H 41 H 11.0635 9.5737 22.9338 H 42 H 12.3471 7.6404 22.9339 H 43 H 11.3082 7.6054 24.2202 H 44 H 9.9657 5.9333 23.2183 H 45 H 11.6717 5.4416 23.2359 H 46 H 10.9543 6.0458 21.7321 H @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 2 3 2 5 3 4 1 6 3 23 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 am 11 9 10 1 12 10 13 2 13 10 15 1 14 11 12 2 15 11 14 1 16 12 13 1 17 14 15 2 18 14 16 1 19 15 17 1 20 16 21 1 21 16 22 2 22 17 20 1 23 17 21 1 24 18 19 1 25 18 20 1 26 19 21 1 27 23 24 1 28 24 25 1 29 2 26 1 30 4 27 1 31 6 28 1 32 9 29 1 33 11 30 1 34 12 31 1 35 13 32 1 36 17 33 1 37 18 34 1 38 18 35 1 39 19 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 25 46 1 @PROPERTY_DATA Total_Score | 5.0054 Crash | -2.3557 Polar | 2.8263 FragIndex | 1 FragRMSD | 1.113 @MOLECULE BindingDB_6621 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.3305 8.2358 23.4079 C 2 C 7.4529 8.2006 22.0226 C 3 C 8.7926 7.9352 21.7662 C 4 N 9.3961 7.8350 22.9624 N 5 N 8.5520 8.0160 23.9236 N 6 N 6.1954 8.4855 24.1006 N 7 C 6.0886 8.5947 25.4153 C 8 O 7.0166 8.3423 26.1709 O 9 N 4.9171 8.9777 25.8902 N 10 C 4.6097 9.3189 27.1753 C 11 C 3.7927 10.0426 29.8114 C 12 C 2.9045 9.3736 28.9430 C 13 C 3.3058 9.0264 27.6367 C 14 C 5.0816 10.3682 29.3435 C 15 C 5.4812 10.0215 28.0471 C 16 C 6.0914 11.0647 29.9403 C 17 C 6.8432 10.5478 27.8489 C 18 C 8.2194 12.4813 27.4843 C 19 C 8.0401 12.2653 29.0064 C 20 C 7.0699 11.6810 26.8330 C 21 N 7.0958 11.1954 29.0857 N 22 O 6.0074 11.6313 31.0210 O 23 C 9.4979 7.7714 20.4828 C 24 N 9.4295 6.3524 20.0604 N 25 C 9.9930 6.0482 18.7246 C 26 C 9.6242 4.6219 18.2395 C 27 C 8.7307 4.6023 16.9769 C 28 H 6.7125 8.3462 21.3336 H 29 H 10.3422 7.6665 23.0888 H 30 H 5.3963 8.6564 23.5802 H 31 H 4.1797 8.9648 25.2598 H 32 H 3.4972 10.2987 30.7558 H 33 H 1.9642 9.1470 29.2621 H 34 H 2.6421 8.5339 27.0331 H 35 H 7.5743 9.7451 27.7296 H 36 H 8.1664 13.5400 27.2166 H 37 H 9.1815 12.0813 27.1530 H 38 H 8.9832 11.9810 29.4781 H 39 H 7.6590 13.1770 29.4756 H 40 H 7.3428 11.2969 25.8444 H 41 H 6.1815 12.3126 26.7456 H 42 H 9.0409 8.3958 19.7160 H 43 H 10.5346 8.0962 20.6135 H 44 H 9.9331 5.7825 20.7459 H 45 H 8.4462 6.0766 20.0784 H 46 H 9.6513 6.7786 17.9868 H 47 H 11.0806 6.1213 18.7943 H 48 H 10.5481 4.0841 18.0088 H 49 H 9.1211 4.0818 19.0453 H 50 H 7.7831 5.1080 17.1677 H 51 H 8.5218 3.5706 16.6886 H 52 H 9.2339 5.0967 16.1443 H @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 2 3 2 5 3 4 1 6 3 23 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 am 11 9 10 1 12 10 13 2 13 10 15 1 14 11 12 2 15 11 14 1 16 12 13 1 17 14 15 2 18 14 16 1 19 15 17 1 20 16 21 1 21 16 22 2 22 17 20 1 23 17 21 1 24 18 19 1 25 18 20 1 26 19 21 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 2 28 1 32 4 29 1 33 6 30 1 34 9 31 1 35 11 32 1 36 12 33 1 37 13 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 @PROPERTY_DATA Total_Score | 6.5339 Crash | -1.6321 Polar | 1.9152 FragIndex | 1 FragRMSD | 1.025 @MOLECULE BindingDB_6622 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.3772 8.2164 23.9937 C 2 C 7.2030 9.0572 23.2585 C 3 C 7.8870 8.2431 22.3676 C 4 N 7.4537 6.9913 22.5828 N 5 N 6.5808 6.9646 23.5374 N 6 N 5.5576 8.5990 25.0055 N 7 C 4.7470 7.8160 25.6968 C 8 O 4.5206 6.6661 25.3425 O 9 N 4.0312 8.1950 26.7377 N 10 C 4.0265 9.2644 27.5916 C 11 C 3.7608 10.8789 29.9333 C 12 C 2.6314 10.2722 29.3637 C 13 C 2.7724 9.4522 28.2289 C 14 C 5.0053 10.7047 29.3028 C 15 C 5.1458 9.9866 28.1030 C 16 C 6.2271 11.1332 29.7154 C 17 C 6.5856 10.0233 27.7424 C 18 C 8.1207 11.8792 27.1242 C 19 C 8.3686 11.4018 28.5651 C 20 C 7.0834 10.8847 26.5503 C 21 N 7.1321 10.7538 28.8340 N 22 O 6.4592 11.7607 30.7407 O 23 C 8.9053 8.6143 21.3772 C 24 N 10.1979 7.9766 21.7334 N 25 C 11.2485 7.8373 20.6869 C 26 C 10.8371 6.8345 19.5797 C 27 C 11.7184 9.1990 20.1162 C 28 H 7.3110 10.0670 23.3662 H 29 H 7.7613 6.2095 22.0995 H 30 H 5.5660 9.5332 25.2523 H 31 H 3.3495 7.5410 26.9637 H 32 H 3.6745 11.4257 30.7938 H 33 H 1.7140 10.3860 29.8033 H 34 H 1.9406 8.9535 27.8955 H 35 H 7.0082 9.0125 27.7227 H 36 H 7.6909 12.8842 27.1456 H 37 H 9.0406 11.9048 26.5363 H 38 H 9.1888 10.6800 28.6080 H 39 H 8.5871 12.2454 29.2295 H 40 H 7.5681 10.2486 25.8073 H 41 H 6.2665 11.4357 26.0771 H 42 H 8.5486 8.2858 20.4026 H 43 H 9.0298 9.6970 21.3518 H 44 H 10.6052 8.5185 22.5037 H 45 H 10.0034 7.0346 22.0888 H 46 H 12.1130 7.3987 21.1986 H 47 H 10.5669 5.8841 20.0390 H 48 H 11.6616 6.6616 18.8895 H 49 H 9.9866 7.2040 19.0025 H 50 H 10.9285 9.6649 19.5198 H 51 H 12.5972 9.0562 19.4862 H 52 H 11.9924 9.8710 20.9291 H @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 2 3 2 5 3 4 1 6 3 23 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 am 11 9 10 1 12 10 13 2 13 10 15 1 14 11 12 2 15 11 14 1 16 12 13 1 17 14 15 2 18 14 16 1 19 15 17 1 20 16 21 1 21 16 22 2 22 17 20 1 23 17 21 1 24 18 19 1 25 18 20 1 26 19 21 1 27 23 24 1 28 24 25 1 29 25 26 1 30 25 27 1 31 2 28 1 32 4 29 1 33 6 30 1 34 9 31 1 35 11 32 1 36 12 33 1 37 13 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 @PROPERTY_DATA Total_Score | 5.8002 Crash | -1.3716 Polar | 1.1187 FragIndex | 1 FragRMSD | 1.012 @MOLECULE BindingDB_6623 55 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.2819 8.5737 24.0122 C 2 C 8.6598 8.4685 24.1510 C 3 C 9.1852 8.5291 22.8704 C 4 N 8.1288 8.6413 22.0339 N 5 N 7.0104 8.6614 22.6921 N 6 N 6.4437 8.6214 25.0735 N 7 C 5.1244 8.6997 25.0440 C 8 O 4.5128 8.5499 23.9944 O 9 N 4.3431 8.8716 26.0948 N 10 C 4.5265 9.1975 27.4156 C 11 C 4.3906 9.9044 30.1930 C 12 C 3.3850 9.1259 29.6012 C 13 C 3.4525 8.7815 28.2413 C 14 C 5.4660 10.3147 29.3920 C 15 C 5.5527 9.9795 28.0317 C 16 C 6.5082 11.1166 29.7328 C 17 C 6.8092 10.5764 27.5401 C 18 C 7.9737 12.5923 26.8890 C 19 C 8.1274 12.3970 28.4101 C 20 C 6.7788 11.7001 26.4874 C 21 N 7.2758 11.2868 28.6777 N 22 O 6.6397 11.6882 30.8068 O 23 C 10.6129 8.4552 22.4953 C 24 N 11.3982 9.4704 23.2447 N 25 C 13.5679 8.1444 23.2722 C 26 C 13.2919 10.1736 21.7233 C 27 C 12.8908 9.5443 23.0982 C 28 C 13.3837 10.4929 24.2384 C 29 H 9.1916 8.3796 25.0306 H 30 H 8.1946 8.6970 21.0671 H 31 H 6.8642 8.6342 25.9411 H 32 H 3.4100 8.7256 25.8706 H 33 H 4.3244 10.1775 31.1770 H 34 H 2.5846 8.8306 30.1577 H 35 H 2.6800 8.2244 27.8572 H 36 H 7.5301 9.7813 27.3066 H 37 H 7.7914 13.6387 26.6319 H 38 H 8.8802 12.2592 26.3781 H 39 H 9.1554 12.1705 28.6886 H 40 H 7.7955 13.2914 28.9377 H 41 H 6.9073 11.3184 25.4772 H 42 H 5.8419 12.2577 26.5476 H 43 H 10.9840 7.4548 22.7445 H 44 H 10.7039 8.6230 21.4167 H 45 H 11.0289 10.3964 22.9668 H 46 H 11.1910 9.3130 24.2461 H 47 H 13.2318 7.6668 24.2004 H 48 H 14.6600 8.2435 23.3062 H 49 H 13.3239 7.4877 22.4356 H 50 H 12.9974 9.5255 20.8901 H 51 H 14.3811 10.3237 21.6667 H 52 H 12.7993 11.1465 21.5956 H 53 H 12.9296 11.4873 24.1447 H 54 H 14.4711 10.6228 24.1959 H 55 H 13.1177 10.0848 25.2205 H @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 2 3 2 5 3 4 1 6 3 23 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 am 11 9 10 1 12 10 13 2 13 10 15 1 14 11 12 2 15 11 14 1 16 12 13 1 17 14 15 2 18 14 16 1 19 15 17 1 20 16 21 1 21 16 22 2 22 17 20 1 23 17 21 1 24 18 19 1 25 18 20 1 26 19 21 1 27 23 24 1 28 24 27 1 29 25 27 1 30 26 27 1 31 27 28 1 32 2 29 1 33 4 30 1 34 6 31 1 35 9 32 1 36 11 33 1 37 12 34 1 38 13 35 1 39 17 36 1 40 18 37 1 41 18 38 1 42 19 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @PROPERTY_DATA Total_Score | 4.8028 Crash | -2.2089 Polar | 3.5587 FragIndex | 1 FragRMSD | 1.096 @MOLECULE BindingDB_6624 56 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.2988 8.7332 23.9677 C 2 C 8.6673 8.5813 24.1026 C 3 C 9.1929 8.7523 22.8334 C 4 N 8.1517 8.9574 22.0135 N 5 N 7.0347 8.9519 22.6780 N 6 N 6.4621 8.7176 25.0329 N 7 C 5.1286 8.7322 25.0205 C 8 O 4.5328 8.6005 23.9690 O 9 N 4.3395 8.8156 26.0734 N 10 C 4.4746 9.1531 27.3878 C 11 C 4.3623 9.7441 30.2057 C 12 C 3.3955 8.9261 29.6084 C 13 C 3.4431 8.6409 28.2271 C 14 C 5.3900 10.2582 29.3951 C 15 C 5.4575 9.9751 28.0208 C 16 C 6.4311 11.0753 29.7352 C 17 C 6.6694 10.6293 27.5033 C 18 C 7.4014 12.9594 27.1282 C 19 C 8.0323 12.3761 28.4045 C 20 C 6.5576 11.8199 26.5085 C 21 N 7.1677 11.2812 28.6540 N 22 O 6.5956 11.6037 30.8201 O 23 C 10.6257 8.7945 22.4780 C 24 N 11.4456 7.7521 23.1401 N 25 C 11.3327 6.3220 22.7343 C 26 C 10.1582 4.6603 21.3250 C 27 C 9.9318 5.8774 22.2519 C 28 C 12.3046 5.7864 21.6469 C 29 C 11.6800 4.4422 21.2189 C 30 H 9.1861 8.4089 24.9640 H 31 H 8.2384 9.1079 21.0584 H 32 H 6.9089 8.6292 25.8631 H 33 H 3.4163 8.6327 25.8341 H 34 H 4.3232 9.9580 31.2011 H 35 H 2.6502 8.5168 30.1875 H 36 H 2.7140 8.0253 27.8465 H 37 H 7.3583 9.8273 27.2051 H 38 H 6.7535 13.7931 27.3962 H 39 H 8.1706 13.3136 26.4354 H 40 H 9.0411 12.0065 28.2080 H 41 H 8.0676 13.1101 29.2192 H 42 H 6.9548 11.5623 25.5240 H 43 H 5.5088 12.1379 26.3859 H 44 H 10.7368 8.7216 21.3865 H 45 H 11.0403 9.7635 22.7688 H 46 H 12.4234 8.0200 22.9731 H 47 H 11.2937 7.8146 24.1581 H 48 H 11.5446 5.7624 23.6480 H 49 H 9.6812 3.7612 21.7347 H 50 H 9.7267 4.8601 20.3426 H 51 H 9.2987 5.6067 23.1094 H 52 H 9.4214 6.6677 21.7025 H 53 H 12.3318 6.4474 20.7730 H 54 H 13.3158 5.6598 22.0340 H 55 H 12.0048 3.6567 21.9096 H 56 H 11.9868 4.1801 20.2049 H @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 2 3 2 5 3 4 1 6 3 23 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 am 11 9 10 1 12 10 13 2 13 10 15 1 14 11 12 2 15 11 14 1 16 12 13 1 17 14 15 2 18 14 16 1 19 15 17 1 20 16 21 1 21 16 22 2 22 17 20 1 23 17 21 1 24 18 19 1 25 18 20 1 26 19 21 1 27 23 24 1 28 24 25 1 29 25 27 1 30 25 28 1 31 26 27 1 32 26 29 1 33 28 29 1 34 2 30 1 35 4 31 1 36 6 32 1 37 9 33 1 38 11 34 1 39 12 35 1 40 13 36 1 41 17 37 1 42 18 38 1 43 18 39 1 44 19 40 1 45 19 41 1 46 20 42 1 47 20 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 @PROPERTY_DATA Total_Score | 5.5710 Crash | -2.5194 Polar | 2.8124 FragIndex | 1 FragRMSD | 1.123 @MOLECULE BindingDB_6625 59 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.3554 8.7571 24.1464 C 2 C 8.7308 8.6458 24.2967 C 3 C 9.2653 8.8147 23.0304 C 4 N 8.2309 9.0217 22.1996 N 5 N 7.1054 8.9916 22.8462 N 6 N 6.4764 8.7020 25.1754 N 7 C 5.1518 8.7464 25.1072 C 8 O 4.5829 8.6072 24.0393 O 9 N 4.3469 8.8768 26.1460 N 10 C 4.5201 9.1959 27.4677 C 11 C 4.4262 9.8390 30.2525 C 12 C 3.4314 9.0435 29.6744 C 13 C 3.4668 8.7421 28.3003 C 14 C 5.4617 10.3217 29.4353 C 15 C 5.5274 9.9955 28.0698 C 16 C 6.5048 11.1229 29.7653 C 17 C 6.7735 10.5941 27.5584 C 18 C 7.9113 12.6138 26.8938 C 19 C 8.1133 12.3989 28.4137 C 20 C 6.7038 11.7296 26.5202 C 21 N 7.2664 11.2898 28.6973 N 22 O 6.6295 11.7201 30.8257 O 23 C 10.6871 8.7661 22.6554 C 24 N 11.4040 7.5648 23.1458 N 25 C 11.1430 6.2087 22.5641 C 26 C 11.7665 4.4749 20.7597 C 27 C 10.2653 4.1290 20.5699 C 28 C 9.4427 4.4062 21.8574 C 29 C 9.6353 5.8630 22.3589 C 30 C 11.9725 5.9227 21.2760 C 31 H 9.2471 8.4879 25.1587 H 32 H 8.3177 9.1607 21.2394 H 33 H 6.8617 8.6397 26.0498 H 34 H 3.4160 8.7240 25.9081 H 35 H 4.3948 10.0540 31.2523 H 36 H 2.6732 8.6764 30.2472 H 37 H 2.7095 8.1671 27.9189 H 38 H 7.4890 9.8047 27.2872 H 39 H 7.7077 13.6715 26.6608 H 40 H 8.8020 12.2966 26.3327 H 41 H 9.1534 12.1620 28.6420 H 42 H 7.8108 13.2985 28.9614 H 43 H 6.7815 11.3898 25.4951 H 44 H 5.7809 12.2945 26.6351 H 45 H 10.7955 8.8434 21.5745 H 46 H 11.1746 9.6419 23.0881 H 47 H 12.4019 7.7496 22.9947 H 48 H 11.2637 7.5222 24.1609 H 49 H 11.5075 5.5175 23.3356 H 50 H 12.2163 3.7642 21.4602 H 51 H 12.2725 4.3739 19.7959 H 52 H 9.8637 4.7248 19.7439 H 53 H 10.1714 3.0731 20.2995 H 54 H 8.3871 4.2302 21.6496 H 55 H 9.7563 3.7097 22.6440 H 56 H 9.0942 5.9920 23.3022 H 57 H 9.1922 6.5243 21.6131 H 58 H 11.6863 6.6097 20.4830 H 59 H 13.0350 6.0720 21.4987 H @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 2 3 2 5 3 4 1 6 3 23 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 am 11 9 10 1 12 10 13 2 13 10 15 1 14 11 12 2 15 11 14 1 16 12 13 1 17 14 15 2 18 14 16 1 19 15 17 1 20 16 21 1 21 16 22 2 22 17 20 1 23 17 21 1 24 18 19 1 25 18 20 1 26 19 21 1 27 23 24 1 28 24 25 1 29 25 29 1 30 25 30 1 31 26 27 1 32 26 30 1 33 27 28 1 34 28 29 1 35 2 31 1 36 4 32 1 37 6 33 1 38 9 34 1 39 11 35 1 40 12 36 1 41 13 37 1 42 17 38 1 43 18 39 1 44 18 40 1 45 19 41 1 46 19 42 1 47 20 43 1 48 20 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 @PROPERTY_DATA Total_Score | 5.5016 Crash | -2.4556 Polar | 2.6949 FragIndex | 1 FragRMSD | 1.150 @MOLECULE BindingDB_6628 53 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.2283 8.2811 23.4369 C 2 C 7.3959 8.0525 22.0729 C 3 C 8.7687 8.0326 21.8502 C 4 N 9.3493 8.2566 23.0379 N 5 N 8.4611 8.3946 23.9683 N 6 N 6.0599 8.4253 24.1149 N 7 C 5.9367 8.6083 25.4268 C 8 O 6.8827 8.4107 26.1998 O 9 N 4.7752 9.0106 25.9081 N 10 C 4.5006 9.4237 27.1852 C 11 C 3.7821 10.0960 29.8613 C 12 C 2.8531 9.4690 29.0080 C 13 C 3.2098 9.1344 27.6833 C 14 C 5.0537 10.4234 29.3558 C 15 C 5.3993 10.1413 28.0285 C 16 C 6.0963 11.0660 29.9523 C 17 C 6.7437 10.6999 27.7857 C 18 C 8.1095 12.6547 27.5300 C 19 C 8.0208 12.2964 29.0331 C 20 C 6.9198 11.9234 26.8716 C 21 N 7.0559 11.2458 29.0589 N 22 O 6.0928 11.5215 31.0902 O 23 C 9.5123 7.8080 20.5946 C 24 C 10.3151 6.1223 18.9434 C 25 C 10.1683 5.4285 21.1786 C 26 C 10.5480 4.1635 20.3750 C 27 C 10.4810 4.5941 18.8962 C 28 N 9.5688 6.3685 20.1966 N 29 H 6.6602 7.9355 21.3742 H 30 H 10.3087 8.2987 23.1825 H 31 H 5.2473 8.4663 23.5848 H 32 H 4.0151 8.9148 25.3093 H 33 H 3.5269 10.3297 30.8235 H 34 H 1.9170 9.2521 29.3525 H 35 H 2.5265 8.6442 27.0974 H 36 H 7.4768 9.9281 27.5156 H 37 H 8.0485 13.7324 27.3653 H 38 H 9.0521 12.2870 27.1143 H 39 H 8.9813 11.9440 29.4247 H 40 H 7.6900 13.1716 29.6080 H 41 H 7.1384 11.6306 25.8401 H 42 H 6.0278 12.5613 26.8823 H 43 H 9.0267 8.3866 19.8073 H 44 H 10.5252 8.2056 20.7047 H 45 H 11.3014 6.6011 18.9624 H 46 H 9.7595 6.4846 18.0758 H 47 H 9.4644 5.1814 21.9754 H 48 H 11.0734 5.8511 21.6296 H 49 H 11.5560 3.8222 20.6346 H 50 H 9.8419 3.3485 20.5673 H 51 H 9.6094 4.1422 18.4095 H 52 H 11.3835 4.3044 18.3505 H 53 H 8.6100 6.0707 20.0157 H @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 2 3 2 5 3 4 1 6 3 23 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 am 11 9 10 1 12 10 13 2 13 10 15 1 14 11 12 2 15 11 14 1 16 12 13 1 17 14 15 2 18 14 16 1 19 15 17 1 20 16 21 1 21 16 22 2 22 17 20 1 23 17 21 1 24 18 19 1 25 18 20 1 26 19 21 1 27 23 28 1 28 24 27 1 29 24 28 1 30 25 26 1 31 25 28 1 32 26 27 1 33 2 29 1 34 4 30 1 35 6 31 1 36 9 32 1 37 11 33 1 38 12 34 1 39 13 35 1 40 17 36 1 41 18 37 1 42 18 38 1 43 19 39 1 44 19 40 1 45 20 41 1 46 20 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 @PROPERTY_DATA Total_Score | 6.9062 Crash | -1.3497 Polar | 2.7496 FragIndex | 1 FragRMSD | 0.965 @MOLECULE BindingDB_6629 56 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.1264 8.2451 23.5061 C 2 C 7.3175 8.0426 22.1391 C 3 C 8.6949 7.9904 21.9451 C 4 N 9.2551 8.2043 23.1449 N 5 N 8.3509 8.3325 24.0577 N 6 N 5.9484 8.3710 24.1795 N 7 C 5.8188 8.5489 25.4870 C 8 O 6.7597 8.3825 26.2611 O 9 N 4.6537 8.9381 25.9702 N 10 C 4.4023 9.3779 27.2358 C 11 C 3.7498 10.1763 29.8886 C 12 C 2.7801 9.5687 29.0678 C 13 C 3.1029 9.1692 27.7570 C 14 C 5.0288 10.4157 29.3615 C 15 C 5.3412 10.0696 28.0449 C 16 C 6.1013 11.0333 29.9294 C 17 C 6.7039 10.5571 27.7737 C 18 C 8.1520 12.4262 27.4078 C 19 C 8.0520 12.1666 28.9342 C 20 C 6.9035 11.7420 26.8092 C 21 N 7.0596 11.1396 29.0200 N 22 O 6.1039 11.5638 31.0319 O 23 C 9.4926 7.7163 20.7265 C 24 C 10.6979 5.9433 19.4126 C 25 C 9.0642 5.1956 21.1119 C 26 C 10.1930 4.8113 22.1081 C 27 C 11.4900 4.4496 21.3428 C 28 C 11.8940 5.5515 20.3329 C 29 N 9.4551 6.3098 20.1770 N 30 H 6.5953 7.9208 21.4223 H 31 H 10.2090 8.1977 23.3181 H 32 H 5.1320 8.4102 23.6441 H 33 H 3.8936 8.8320 25.3833 H 34 H 3.5130 10.4627 30.8377 H 35 H 1.8393 9.4131 29.4260 H 36 H 2.3918 8.7029 27.1928 H 37 H 7.3920 9.7416 27.5266 H 38 H 8.1755 13.4931 27.1735 H 39 H 9.0625 11.9634 27.0098 H 40 H 9.0076 11.8230 29.3450 H 41 H 7.7465 13.0821 29.4522 H 42 H 7.0615 11.4145 25.7813 H 43 H 6.0492 12.4306 26.8453 H 44 H 9.1292 8.3949 19.9457 H 45 H 10.5264 8.0019 20.9509 H 46 H 11.0055 6.7640 18.7596 H 47 H 10.4656 5.0981 18.7586 H 48 H 8.8009 4.3161 20.5198 H 49 H 8.1651 5.4523 21.6752 H 50 H 10.3931 5.6371 22.7928 H 51 H 9.8676 3.9536 22.6998 H 52 H 12.3030 4.3004 22.0647 H 53 H 11.3398 3.5078 20.8030 H 54 H 12.7212 5.1936 19.7167 H 55 H 12.2441 6.4298 20.8839 H 56 H 8.7097 6.3334 19.4738 H @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 2 3 2 5 3 4 1 6 3 23 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 am 11 9 10 1 12 10 13 2 13 10 15 1 14 11 12 2 15 11 14 1 16 12 13 1 17 14 15 2 18 14 16 1 19 15 17 1 20 16 21 1 21 16 22 2 22 17 20 1 23 17 21 1 24 18 19 1 25 18 20 1 26 19 21 1 27 23 29 1 28 24 28 1 29 24 29 1 30 25 26 1 31 25 29 1 32 26 27 1 33 27 28 1 34 2 30 1 35 4 31 1 36 6 32 1 37 9 33 1 38 11 34 1 39 12 35 1 40 13 36 1 41 17 37 1 42 18 38 1 43 18 39 1 44 19 40 1 45 19 41 1 46 20 42 1 47 20 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 @PROPERTY_DATA Total_Score | 7.0387 Crash | -1.0091 Polar | 2.4920 FragIndex | 1 FragRMSD | 0.929 @MOLECULE BindingDB_6630 50 54 0 0 0 SMALL NO_CHARGES @ATOM 1 C 4.9591 7.6730 25.6826 C 2 O 4.5766 6.5733 25.3026 O 3 N 4.2084 8.1301 26.6683 N 4 C 4.1579 9.1839 27.5440 C 5 C 3.6692 10.8828 29.7976 C 6 C 2.6111 10.1874 29.1972 C 7 C 2.8602 9.3391 28.1021 C 8 C 4.9578 10.7378 29.2566 C 9 C 5.2151 9.9552 28.1163 C 10 C 6.1141 11.2845 29.7115 C 11 C 6.6731 10.0520 27.8613 C 12 C 8.2697 11.7933 27.1042 C 13 C 8.2645 11.6927 28.6472 C 14 C 7.1793 10.8116 26.6155 C 15 N 7.0969 10.9246 28.9096 N 16 O 6.1933 12.1012 30.6246 O 17 N 5.9647 8.2788 25.0641 N 18 C 6.7254 7.7451 24.0685 C 19 C 7.7931 8.3543 23.4227 C 20 C 8.2952 7.4207 22.5216 C 21 N 6.6287 6.5033 23.5580 N 22 N 7.5294 6.3281 22.6494 N 23 C 9.4665 7.5608 21.6293 C 24 C 10.3577 7.0902 19.4775 C 25 C 9.5174 8.9007 20.8781 C 26 C 10.2976 8.6233 19.5799 C 27 N 9.4836 6.5732 20.5402 N 28 H 3.4519 7.5365 26.8106 H 29 H 3.4991 11.4715 30.6184 H 30 H 1.6649 10.2713 29.5754 H 31 H 2.0648 8.8046 27.7343 H 32 H 7.1599 9.0736 27.9640 H 33 H 8.0433 12.8125 26.7733 H 34 H 9.2549 11.5133 26.7156 H 35 H 9.1484 11.1546 29.0150 H 36 H 8.2411 12.6945 29.1011 H 37 H 7.6360 10.1237 25.9024 H 38 H 6.3462 11.3401 26.1335 H 39 H 6.1773 9.1800 25.3425 H 40 H 8.1520 9.2971 23.5823 H 41 H 7.6540 5.5030 22.1550 H 42 H 10.3728 7.4406 22.2285 H 43 H 10.0000 6.7451 18.5075 H 44 H 11.3774 6.7322 19.6267 H 45 H 8.5047 9.2319 20.6447 H 46 H 10.0082 9.6588 21.4847 H 47 H 11.3099 9.0421 19.6286 H 48 H 9.7864 9.0592 18.7147 H 49 H 9.8093 5.6664 20.8772 H 50 H 8.5438 6.4794 20.1549 H @BOND 1 1 2 2 2 1 3 am 3 1 17 am 4 3 4 1 5 4 7 2 6 4 9 1 7 5 6 2 8 5 8 1 9 6 7 1 10 8 9 2 11 8 10 1 12 9 11 1 13 10 15 1 14 10 16 2 15 11 14 1 16 11 15 1 17 12 13 1 18 12 14 1 19 13 15 1 20 17 18 1 21 18 19 1 22 18 21 2 23 19 20 2 24 20 22 1 25 23 20 1 26 21 22 1 27 23 25 1 28 23 27 1 29 24 26 1 30 24 27 1 31 25 26 1 32 3 28 1 33 5 29 1 34 6 30 1 35 7 31 1 36 11 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 14 38 1 43 17 39 1 44 19 40 1 45 22 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 @PROPERTY_DATA Total_Score | 5.6484 Crash | -1.7262 Polar | 1.6097 FragIndex | 1 FragRMSD | 1.105 @MOLECULE BindingDB_6631 50 54 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.0631 8.7997 25.0898 C 2 O 4.4539 8.6195 24.0449 O 3 N 4.2701 9.0026 26.1269 N 4 C 4.4940 9.2357 27.4513 C 5 C 4.4445 9.6926 30.2769 C 6 C 3.6159 8.7184 29.7029 C 7 C 3.6215 8.5176 28.3096 C 8 C 5.2632 10.4587 29.4268 C 9 C 5.3244 10.2301 28.0423 C 10 C 6.0903 11.4801 29.7541 C 11 C 6.1877 11.2855 27.4680 C 12 C 8.4696 12.0736 27.2282 C 13 C 7.9000 12.5966 28.5591 C 14 C 7.5269 10.9305 26.7987 C 15 N 6.6301 11.9578 28.6442 N 16 O 6.4177 11.7783 30.8966 O 17 N 6.3824 8.7133 25.1315 N 18 C 7.2143 8.5827 24.0735 C 19 C 8.5916 8.4495 24.1711 C 20 C 9.0805 8.4275 22.8677 C 21 N 6.9169 8.6149 22.7553 N 22 N 8.0087 8.5167 22.0617 N 23 C 10.4864 8.3444 22.4196 C 24 C 12.7480 8.8393 22.9103 C 25 C 11.1656 6.9849 22.6514 C 26 C 12.6724 7.3186 22.6501 C 27 N 11.3635 9.2731 23.1510 N 28 H 3.3349 8.8468 25.9244 H 29 H 4.4276 9.8553 31.2866 H 30 H 3.0114 8.1474 30.2974 H 31 H 2.9687 7.8248 27.9246 H 32 H 5.5932 11.9642 26.8425 H 33 H 8.4471 12.8747 26.4784 H 34 H 9.5005 11.7095 27.3356 H 35 H 8.5600 12.3047 29.3850 H 36 H 7.7779 13.6789 28.5506 H 37 H 7.8644 9.9338 27.1330 H 38 H 7.4387 10.9530 25.7124 H 39 H 6.7970 8.7578 25.9988 H 40 H 9.1397 8.4118 25.0320 H 41 H 8.0426 8.5074 21.0887 H 42 H 10.5293 8.5889 21.3523 H 43 H 13.3580 9.0603 23.7869 H 44 H 13.1567 9.3711 22.0437 H 45 H 10.8954 6.5640 23.6252 H 46 H 10.9129 6.2651 21.8663 H 47 H 13.1209 7.0798 21.6810 H 48 H 13.1933 6.7601 23.4313 H 49 H 11.2143 10.2355 22.8344 H 50 H 11.1836 9.1943 24.1602 H @BOND 1 1 2 2 2 1 3 am 3 1 17 am 4 3 4 1 5 4 7 2 6 4 9 1 7 5 6 2 8 5 8 1 9 6 7 1 10 8 9 2 11 8 10 1 12 9 11 1 13 10 15 1 14 10 16 2 15 11 14 1 16 11 15 1 17 12 13 1 18 12 14 1 19 13 15 1 20 17 18 1 21 18 19 1 22 18 21 2 23 19 20 2 24 20 22 1 25 23 20 1 26 21 22 1 27 23 25 1 28 23 27 1 29 24 26 1 30 24 27 1 31 25 26 1 32 3 28 1 33 5 29 1 34 6 30 1 35 7 31 1 36 11 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 14 38 1 43 17 39 1 44 19 40 1 45 22 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 @PROPERTY_DATA Total_Score | 5.5484 Crash | -2.1361 Polar | 3.5531 FragIndex | 1 FragRMSD | 1.161 @MOLECULE BindingDB_6632 60 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.3869 8.0077 25.4121 C 2 O 5.3825 6.8805 24.9355 O 3 N 4.5086 8.1863 26.3847 N 4 C 4.2820 9.1449 27.3382 C 5 C 3.6036 10.4370 29.7995 C 6 C 2.6223 9.7568 29.0610 C 7 C 2.9675 9.0923 27.8681 C 8 C 4.9065 10.5031 29.2750 C 9 C 5.2369 9.9573 28.0244 C 10 C 6.0190 11.0475 29.8405 C 11 C 6.6614 10.2851 27.7775 C 12 C 7.9233 12.4061 27.4902 C 13 C 8.1434 11.8019 28.8872 C 14 C 7.0175 11.3911 26.7501 C 15 N 7.0193 10.9423 28.9865 N 16 O 6.0593 11.6337 30.9180 O 17 N 6.1404 8.9668 24.9050 N 18 C 7.2011 8.8544 24.0686 C 19 C 7.9331 7.7428 23.6547 C 20 C 9.0528 8.2426 22.9998 C 21 N 7.8477 9.9404 23.6108 N 22 N 8.9202 9.5778 22.9828 N 23 C 10.2640 7.4924 22.6285 C 24 N 10.7725 7.8293 21.2636 N 25 C 10.8912 6.7440 20.2482 C 26 C 9.5144 6.1615 19.8158 C 27 C 11.7801 5.5438 20.7082 C 28 C 10.8678 4.3998 20.6613 C 29 C 9.6029 4.7464 20.1717 C 30 C 10.1365 2.0972 20.9343 C 31 C 8.8641 2.4413 20.4219 C 32 C 8.5978 3.7733 20.0368 C 33 C 11.1456 3.0757 21.0497 C 34 Cl 7.6657 1.2589 20.2667 Cl 35 H 3.9129 7.4235 26.4807 H 36 H 3.3699 10.8656 30.7007 H 37 H 1.6662 9.7042 29.4143 H 38 H 2.2454 8.5310 27.4046 H 39 H 7.2649 9.3815 27.6501 H 40 H 7.4188 13.3732 27.5711 H 41 H 8.8760 12.5473 26.9743 H 42 H 9.0622 11.2072 28.9126 H 43 H 8.1893 12.5780 29.6591 H 44 H 7.5707 10.9717 25.9186 H 45 H 6.1178 11.8828 26.3686 H 46 H 5.9251 9.8611 25.1988 H 47 H 7.7741 6.7689 23.9200 H 48 H 9.5652 10.2005 22.6087 H 49 H 11.0400 7.7565 23.3485 H 50 H 10.0714 6.4198 22.7473 H 51 H 10.1757 8.5642 20.8720 H 52 H 11.7089 8.2296 21.3725 H 53 H 11.3631 7.1970 19.3684 H 54 H 8.6792 6.6300 20.3439 H 55 H 9.3602 6.2642 18.7376 H 56 H 12.6220 5.3843 20.0264 H 57 H 12.1669 5.6741 21.7202 H 58 H 10.3277 1.1419 21.2433 H 59 H 7.6872 4.0470 19.6628 H 60 H 12.0682 2.8237 21.4145 H @BOND 1 1 2 2 2 1 3 am 3 1 17 am 4 3 4 1 5 4 7 2 6 4 9 1 7 5 6 2 8 5 8 1 9 6 7 1 10 8 9 2 11 8 10 1 12 9 11 1 13 10 15 1 14 10 16 2 15 11 14 1 16 11 15 1 17 12 13 1 18 12 14 1 19 13 15 1 20 17 18 1 21 18 19 1 22 18 21 2 23 19 20 2 24 20 22 1 25 20 23 1 26 21 22 1 27 23 24 1 28 25 24 1 29 25 26 1 30 25 27 1 31 26 29 1 32 27 28 1 33 28 29 2 34 28 33 1 35 29 32 1 36 30 31 1 37 30 33 2 38 31 32 2 39 31 34 1 40 3 35 1 41 5 36 1 42 6 37 1 43 7 38 1 44 11 39 1 45 12 40 1 46 12 41 1 47 13 42 1 48 13 43 1 49 14 44 1 50 14 45 1 51 17 46 1 52 19 47 1 53 22 48 1 54 23 49 1 55 23 50 1 56 24 51 1 57 24 52 1 58 25 53 1 59 26 54 1 60 26 55 1 61 27 56 1 62 27 57 1 63 30 58 1 64 32 59 1 65 33 60 1 @PROPERTY_DATA Total_Score | 5.6778 Crash | -1.8441 Polar | 3.0326 FragIndex | 1 FragRMSD | 0.975 @MOLECULE BindingDB_6633 60 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.1536 8.7869 25.1098 C 2 O 4.6449 8.6349 24.0099 O 3 N 4.2955 9.0103 26.0867 N 4 C 4.4801 9.2364 27.4212 C 5 C 4.4526 9.6360 30.2543 C 6 C 3.6209 8.6728 29.6622 C 7 C 3.6189 8.4959 28.2648 C 8 C 5.2700 10.4125 29.4161 C 9 C 5.3074 10.2227 28.0245 C 10 C 6.0973 11.4353 29.7525 C 11 C 6.1328 11.3123 27.4611 C 12 C 8.3480 12.2421 27.1187 C 13 C 7.8664 12.6129 28.5350 C 14 C 7.4440 11.0649 26.6931 C 15 N 6.6160 11.9383 28.6476 N 16 O 6.4371 11.7184 30.8953 O 17 N 6.4606 8.6722 25.2909 N 18 C 7.4346 8.5807 24.3574 C 19 C 7.4106 8.5812 22.9623 C 20 C 8.7376 8.5576 22.5542 C 21 N 8.7272 8.5438 24.7248 N 22 N 9.4772 8.5272 23.6723 N 23 C 9.2755 8.6212 21.1813 C 24 N 9.2862 7.3300 20.4532 N 25 C 9.9116 6.1534 21.1120 C 26 C 10.4029 5.1255 20.0537 C 27 C 8.9679 5.3722 22.0771 C 28 C 9.1936 3.9692 21.7327 C 29 C 9.9867 3.8349 20.5893 C 30 C 8.9584 1.5512 21.8628 C 31 C 9.7588 1.4165 20.7024 C 32 C 10.2738 2.5597 20.0609 C 33 C 8.6659 2.8351 22.3761 C 34 Cl 10.0995 -0.1275 20.0917 Cl 35 H 3.3683 8.8776 25.8373 H 36 H 4.4540 9.7726 31.2692 H 37 H 3.0222 8.0913 30.2483 H 38 H 2.9778 7.8035 27.8681 H 39 H 5.5002 12.0153 26.9113 H 40 H 9.4044 11.9598 27.1109 H 41 H 8.2057 13.0883 26.4386 H 42 H 8.5836 12.2479 29.2761 H 43 H 7.7403 13.6924 28.6454 H 44 H 7.8819 10.1032 26.9859 H 45 H 7.2839 11.0857 25.6116 H 46 H 6.7658 8.7075 26.2155 H 47 H 6.5940 8.6434 22.3512 H 48 H 10.4452 8.5122 23.6940 H 49 H 8.6563 9.3191 20.6170 H 50 H 10.2863 9.0334 21.1884 H 51 H 8.3226 7.0929 20.1914 H 52 H 9.8094 7.4939 19.5857 H 53 H 10.7921 6.4879 21.6788 H 54 H 9.9406 5.2799 19.0785 H 55 H 11.4904 5.1576 19.9506 H 56 H 9.2341 5.5628 23.1255 H 57 H 7.9117 5.6213 21.9167 H 58 H 8.5833 0.7253 22.3295 H 59 H 10.8493 2.4733 19.2200 H 60 H 8.0720 2.9345 23.2030 H @BOND 1 1 2 2 2 1 3 am 3 1 17 am 4 3 4 1 5 4 7 2 6 4 9 1 7 5 6 2 8 5 8 1 9 6 7 1 10 8 9 2 11 8 10 1 12 9 11 1 13 10 15 1 14 10 16 2 15 11 14 1 16 11 15 1 17 12 13 1 18 12 14 1 19 13 15 1 20 17 18 1 21 18 19 1 22 18 21 2 23 19 20 2 24 20 22 1 25 20 23 1 26 21 22 1 27 23 24 1 28 25 24 1 29 25 26 1 30 25 27 1 31 26 29 1 32 27 28 1 33 28 29 2 34 28 33 1 35 29 32 1 36 30 31 1 37 30 33 2 38 31 32 2 39 31 34 1 40 3 35 1 41 5 36 1 42 6 37 1 43 7 38 1 44 11 39 1 45 12 40 1 46 12 41 1 47 13 42 1 48 13 43 1 49 14 44 1 50 14 45 1 51 17 46 1 52 19 47 1 53 22 48 1 54 23 49 1 55 23 50 1 56 24 51 1 57 24 52 1 58 25 53 1 59 26 54 1 60 26 55 1 61 27 56 1 62 27 57 1 63 30 58 1 64 32 59 1 65 33 60 1 @PROPERTY_DATA Total_Score | 5.5183 Crash | -2.5777 Polar | 2.2769 FragIndex | 1 FragRMSD | 1.023