65366 -OEChem-05062423373D 80 84 0 1 0 0 0 0 0999 V2000 -0.0259 3.8514 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 1.7065 0.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -0.1437 -0.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 -2.7744 -0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 3.3072 -1.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 -1.5202 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 -0.2448 -1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 -0.3178 3.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 3.6573 0.7451 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 -1.9256 -2.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 0.2600 0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 0.7893 -0.2929 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5227 2.0351 -0.1577 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7767 1.1117 -1.0189 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1904 3.3429 0.1958 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4257 -0.4548 -0.8209 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3042 -1.8572 -0.0849 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4573 2.4176 -0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6468 3.2106 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 -2.4122 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 2.8504 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 0.0011 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 -1.9310 1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 -1.4693 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 1.2505 -2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1074 -0.6923 0.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0989 -1.4937 2.4999 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3533 -1.1841 2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -3.8433 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 -2.6469 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 -0.4427 3.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 2.7778 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -1.1097 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9467 2.7303 2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4183 -0.9201 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9725 -1.0517 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 -1.9258 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 -2.2169 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 0.1655 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9912 -2.1626 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7547 0.2198 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5158 -0.9444 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 0.5940 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 4.0408 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 -0.6131 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 2.1599 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 2.7099 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 4.2091 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 2.3582 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 3.2991 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 -2.9659 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 -1.3782 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 2.0756 -2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 1.4409 -3.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 0.3399 -3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 0.1325 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 -2.2579 3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 -4.1904 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -3.8990 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 -4.5790 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -2.9203 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -3.4719 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 -1.7888 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 -3.6284 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 3.7627 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 0.6232 3.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 -0.8436 4.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 -0.5585 3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 0.3479 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 3.6596 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 1.8940 3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 2.6455 3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -2.3718 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5977 -2.6957 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -1.4270 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3058 -3.1719 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9093 1.0899 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5835 -3.0691 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1654 1.1694 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5172 -0.9019 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 32 1 0 0 0 0 3 16 1 0 0 0 0 3 33 1 0 0 0 0 4 17 1 0 0 0 0 4 64 1 0 0 0 0 5 18 1 0 0 0 0 5 65 1 0 0 0 0 6 26 1 0 0 0 0 6 35 1 0 0 0 0 7 22 2 0 0 0 0 8 27 1 0 0 0 0 8 69 1 0 0 0 0 9 32 2 0 0 0 0 10 33 2 0 0 0 0 11 35 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 31 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 40 1 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 M END > 65366 > 1 > 1 > 44 1 -0.52 10 -0.57 11 -0.57 13 0.26 14 0.06 15 0.26 16 0.28 17 0.28 18 0.28 2 -0.41 20 0.14 21 0.26 22 0.45 24 -0.28 26 0.48 27 0.42 28 -0.28 3 -0.43 31 0.14 32 0.66 33 0.63 34 0.06 35 0.66 36 0.09 37 0.06 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 -0.15 5 -0.68 6 -0.43 64 0.4 65 0.4 69 0.4 7 -0.57 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.68 80 0.15 9 -0.57 > 8.8 > 16 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 3 20 29 30 hydrophobe 4 1 13 15 21 rings 6 12 13 14 15 18 19 rings 6 17 20 23 24 27 28 rings 6 36 38 39 40 41 42 rings > 42 > 9 > 0 > 0 > 0 > 0 > 1 > 3 > 0000FF5600000001 > 220.5695 > 82.025 > 10032420 55 17677041348480364601 10190108 129 18338813212478355651 10675989 125 18046909557036413525 1100329 8 18337669835890707822 11421498 54 18336823109248547523 11578080 2 15839018770143752105 11828532 37 16558181752957862767 12107698 1 18409448089639971726 12156800 1 18124846041988945976 12166972 35 17894348869817804894 12788726 201 18059028287928779049 13140716 1 18267861868444493039 13636023 20 16983220077678974813 14028597 1 17821997675878309794 14068700 675 18272367589817148232 14787075 74 17822006501957318811 14955137 171 18410290345706915479 15001296 14 18270970150068936409 15297060 5 17701819887100488385 18393751 57 18123722470777349818 20691752 17 16662309918211043087 21033648 29 17489006190525037643 23419403 2 17678476365683439707 2818148 4 17978803310950107383 35225 105 16092333677666347865 469060 322 18114749222168451021 57527295 17 17978235181276514438 57527306 92 18187074066578056798 57527573 199 17827915457923609412 6086070 43 18191844878302623935 70251023 43 18409448094082644906 > 799.78 10.13 4.63 2.39 5.14 3.06 -1.56 -5.92 1.95 0.13 0.07 -0.43 0.19 -1.7 > 1741.059 > 427.1 > 2 5 10 $$$$