11734696 -OEChem-10171914283D 100102 0 1 0 0 0 0 0999 V2000 11.4124 -1.5563 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3652 0.7601 1.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9771 0.8630 0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2176 1.5272 -1.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8199 -0.1667 0.1411 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8189 -0.0356 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4612 -0.2923 1.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7307 -2.1440 0.0730 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5052 -1.4221 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1871 -1.6453 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8933 1.0496 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1925 0.2652 -2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6439 0.7538 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4383 -0.3418 2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6083 -0.0571 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3708 0.3281 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6977 0.0698 -0.2206 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.0829 0.1082 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7378 1.1930 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6432 1.1758 0.8061 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0551 -1.4001 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7684 1.0704 1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1721 -1.2079 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1684 1.1620 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3705 0.4470 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3562 2.6578 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.5528 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2174 -0.4946 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9367 -0.0977 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 1.1669 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -0.9699 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 0.4831 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0030 -2.4579 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5373 -0.3928 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 1.0476 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 -1.0495 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 2.5504 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 0.1959 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0879 -0.3666 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 0.5257 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -0.9317 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 -0.4094 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6877 -0.0798 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6181 -2.4343 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7123 -3.2315 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5833 -1.4038 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3465 -1.9450 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8393 -2.3441 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2765 -1.5729 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4661 1.2450 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6392 0.7527 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4370 1.9988 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3970 -0.4507 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9371 0.1998 -3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7593 1.2708 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8734 1.8156 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9414 0.6261 2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6767 -1.1129 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9414 -0.5491 3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8226 0.5477 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1794 -0.7432 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1958 0.4079 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6374 -0.8322 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3028 1.0659 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2694 2.1831 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6461 2.1616 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6307 -2.2532 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1120 -1.4480 2.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0057 -1.5492 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0757 2.0658 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8720 1.0519 3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7015 0.9603 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5315 -2.0763 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2021 -1.0540 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1843 -1.4891 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5025 0.8165 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4262 3.2245 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9580 2.9393 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8665 3.0069 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4643 -1.5474 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9361 -0.5375 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7338 0.9720 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 2.2495 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 -0.6053 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5324 -2.7855 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6040 -2.7229 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0904 -3.0545 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4808 0.6960 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2339 -2.1317 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 2.9431 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0034 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 2.9108 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -0.8747 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 0.7217 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 1.5722 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -1.4558 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 0.9908 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0555 -2.8896 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 -2.8244 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 -2.7945 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 60 1 0 0 0 0 3 20 1 0 0 0 0 3 76 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 16 2 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 16 61 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 20 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 30 1 0 0 0 0 27 81 1 0 0 0 0 28 29 2 0 0 0 0 28 80 1 0 0 0 0 29 31 1 0 0 0 0 29 82 1 0 0 0 0 30 32 2 0 0 0 0 30 83 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 34 36 1 0 0 0 0 34 88 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 2 0 0 0 0 36 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 38 40 1 0 0 0 0 38 93 1 0 0 0 0 39 41 1 0 0 0 0 39 94 1 0 0 0 0 40 42 2 0 0 0 0 40 95 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 42 96 1 0 0 0 0 43 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 M END > 11734696 > 1.6 > 1 14 62 15 17 58 24 8 41 47 19 22 12 48 53 45 3 26 54 52 7 38 60 32 9 34 44 11 36 5 42 33 56 51 6 4 29 18 28 55 37 20 39 13 43 31 25 57 59 10 2 30 27 40 21 50 61 23 35 16 49 46 > 48 1 -0.56 13 -0.29 16 -0.15 17 0.06 2 -0.68 20 0.28 24 -0.14 25 0.49 26 0.14 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 0.14 34 -0.15 35 -0.14 36 -0.15 37 0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.14 42 -0.15 43 -0.15 44 0.14 5 0.42 56 0.15 60 0.4 61 0.15 7 0.28 76 0.4 8 0.28 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 88 0.15 89 0.15 93 0.15 94 0.15 95 0.15 96 0.15 97 0.15 > 13 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 37 hydrophobe 1 4 acceptor 1 44 hydrophobe 3 15 21 22 hydrophobe 3 6 11 12 hydrophobe 5 15 17 18 19 20 rings 7 1 5 6 7 8 9 10 rings > 44 > 5 > 0 > 9 > 0 > 0 > 1 > 1 > 00B30EA800000001 > 159.6152 > 71.05 > 12013929 2 18334573559770436364 12013929 94 10665222649559579383 12559415 90 15841554072564699042 14251920 1 18060701693423704741 14251920 17 9439403536399172590 15061470 23 14189578537655617963 15219723 13 18040714744978805970 15274700 256 16917069954672006449 15343295 29 18342454834656767317 15424357 1 18411702088672247211 16728433 110 12031786977189041058 21057603 130 8718824276965020897 23399689 5 16128381447444506273 3092352 35 14851603275978890901 3991529 128 14923943449111386993 57303763 39 13406801047599220633 9663363 56 14908181953958434739 > 882.02 101.56 1.94 1.6 47.61 0.15 0.74 0.86 19.23 -1.55 -0.09 -1.53 0.09 -1.65 > 1824.369 > 508.8 > 2 5 10 $$$$