60210728 -OEChem-04232418363D 97 98 0 0 0 0 0 0 0999 V2000 11.5234 2.7518 -3.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5238 2.7513 3.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -3.6372 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1995 2.6739 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1998 2.6737 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5558 3.9466 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5564 3.9463 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5122 1.6370 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5124 1.6367 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2766 3.6338 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2770 3.6333 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4802 2.0601 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2877 3.1480 2.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2881 3.1478 -2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4804 2.0596 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6029 1.6574 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6031 1.6570 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4539 2.6986 -1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4542 2.6982 1.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7521 0.6103 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7521 0.6102 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9642 0.6908 -2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9643 0.6906 2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5697 0.1497 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5698 0.1498 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7401 -0.8804 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7400 -0.8802 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2608 -1.4935 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2605 -1.4933 -2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5733 -1.2154 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5731 -1.2150 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 -2.1972 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6011 -2.1967 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 -2.4479 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 -2.4472 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -3.4156 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 -3.4148 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 -3.5315 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -3.5306 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -4.2209 1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 -4.2200 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -4.4381 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -4.4370 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1733 4.6239 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6357 4.4991 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1739 4.6235 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6363 4.4988 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.1824 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4262 4.5643 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2587 3.1818 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4267 4.5638 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2488 1.2433 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1429 1.6524 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0474 2.8099 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3295 3.5253 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0737 2.3429 2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7637 3.9557 2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3300 3.5253 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0740 2.3427 -2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7642 3.9555 -2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2489 1.2429 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1430 1.6519 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0478 2.8094 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2117 0.2014 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2117 0.2014 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6012 0.5292 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8311 -0.3114 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0054 1.0786 -2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6011 0.5289 3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8311 -0.3116 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0054 1.0784 2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1055 0.6148 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1056 0.6148 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3955 -0.7234 3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5989 -2.2478 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2233 -1.9866 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3953 -0.7233 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5985 -2.2476 -2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2230 -1.9865 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 -0.7063 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -0.7058 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8160 -2.7404 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8156 -2.7399 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 -1.8841 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2813 -1.8835 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -2.9012 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 -2.9003 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 -4.9043 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -4.8318 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -3.5592 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 -4.9031 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5345 -4.8313 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7253 -3.5583 -2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 -5.1200 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 -5.0441 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -5.1193 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -5.0433 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 11 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 16 2 0 0 0 0 8 20 1 0 0 0 0 9 17 2 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 19 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 20 24 2 0 0 0 0 20 64 1 0 0 0 0 21 25 2 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 26 1 0 0 0 0 24 72 1 0 0 0 0 25 27 1 0 0 0 0 25 73 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 32 1 0 0 0 0 30 80 1 0 0 0 0 31 33 1 0 0 0 0 31 81 1 0 0 0 0 32 34 2 0 0 0 0 32 82 1 0 0 0 0 33 35 2 0 0 0 0 33 83 1 0 0 0 0 34 36 1 0 0 0 0 34 84 1 0 0 0 0 35 37 1 0 0 0 0 35 85 1 0 0 0 0 36 38 2 0 0 0 0 36 40 1 0 0 0 0 37 39 2 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 38 86 1 0 0 0 0 39 43 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 M END > 60210728 > 1.8 > 2 83 27 65 5 62 61 57 1 66 33 50 59 43 46 7 9 72 12 20 39 56 76 17 52 25 45 23 71 48 55 75 49 58 80 63 38 74 29 73 41 40 34 78 32 68 19 18 4 24 64 37 79 81 30 42 15 77 35 3 47 10 16 21 44 51 26 60 28 69 8 67 82 31 70 14 54 36 11 13 22 53 6 > 49 1 -0.57 10 0.06 11 0.06 16 -0.12 17 -0.12 18 0.49 19 0.49 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 0.14 24 -0.15 25 -0.15 26 -0.14 27 -0.14 28 0.14 29 0.14 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.14 38 -0.29 39 -0.29 4 0.14 40 0.14 41 0.14 42 0.42 43 0.42 5 0.14 64 0.15 65 0.15 72 0.15 73 0.15 8 -0.14 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 9 -0.14 > 13.2 > 11 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 40 hydrophobe 1 41 hydrophobe 3 4 12 13 hydrophobe 3 5 14 15 hydrophobe 6 4 6 8 10 16 18 rings 6 5 7 9 11 17 19 rings > 43 > 0 > 0 > 8 > 0 > 0 > 1 > 3 > 0396BE2800000002 > 108.4106 > 55.825 > 10029044 110 18271520902378833043 11421887 21 18411420614666116730 13530399 1 18410569587126500306 13553643 46 18261945289175399198 15145344 44 18412821400573647831 20721686 146 18341893013494677622 21057603 238 14189277306594653623 6201320 82 18272093794738413031 > 867.31 78.57 7.76 2.42 0.02 3.64 0 -130.82 0 -0.01 0 0 -1.97 -7.56 > 1764.828 > 502.1 > 2 5 10 $$$$