15945058 -OEChem-04252402033D 54 57 0 1 0 0 0 0 0999 V2000 1.2195 -0.1406 0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 0.6164 0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 1.8615 0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -2.5370 -1.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -1.3017 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -2.6836 -0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 -0.7835 -0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3926 -1.0988 0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2658 2.4312 -0.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1430 -2.5568 0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 0.6260 1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 1.0229 1.2791 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5897 -0.5409 0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8723 -1.3518 -1.0216 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5776 -0.1582 1.1882 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3558 -1.7079 -1.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2059 -0.4458 -0.9744 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8227 0.3107 0.3050 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5900 0.4604 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 -0.2322 2.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 1.8632 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0532 1.5894 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 1.6318 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 0.0554 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 2.3338 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 0.7868 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 1.9275 -1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9636 0.3345 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6753 -1.5510 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4568 -0.7619 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 1.6518 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 -1.1926 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -0.7649 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 -0.4295 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -2.1745 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 0.1897 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -0.2876 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 -0.2880 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 0.1947 3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 -1.2612 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 2.2957 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 1.7488 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 2.6576 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6600 1.4815 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 2.1806 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -2.2680 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 3.2104 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -1.1438 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 -3.4431 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -1.3796 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 2.5056 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3018 2.5587 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5555 0.8988 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4590 -1.1062 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 46 1 0 0 0 0 5 15 1 0 0 0 0 5 48 1 0 0 0 0 6 16 1 0 0 0 0 6 49 1 0 0 0 0 7 17 1 0 0 0 0 7 50 1 0 0 0 0 8 24 1 0 0 0 0 8 29 1 0 0 0 0 9 23 1 0 0 0 0 9 52 1 0 0 0 0 10 29 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 M END > 15945058 > 0.8 > 7 47 46 4 48 39 51 11 22 16 37 35 44 29 2 49 34 38 15 45 50 17 36 1 23 30 12 9 8 42 27 18 3 32 20 41 21 10 26 43 28 40 13 31 6 33 14 5 25 24 19 > 37 1 -0.56 10 -0.57 11 0.28 12 0.28 13 0.56 14 0.28 15 0.42 16 0.28 17 0.28 18 0.28 19 -0.14 2 -0.56 22 0.08 23 0.28 24 0.08 25 -0.15 26 0.03 27 -0.15 28 -0.18 29 0.71 3 -0.36 30 -0.14 4 -0.68 46 0.4 47 0.15 48 0.4 49 0.4 5 -0.68 50 0.4 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.68 7 -0.68 8 -0.23 9 -0.68 > 5.8 > 19 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 9 acceptor 1 9 donor 3 11 20 21 hydrophobe 5 3 12 15 19 22 rings 6 19 22 24 25 26 27 rings 6 2 13 14 16 17 18 rings 6 8 24 26 28 29 30 rings > 30 > 2 > 5 > 0 > 0 > 0 > 1 > 1 > 00F34D6200000007 > 123.7985 > 96.648 > 10928967 22 16271633491054622612 11089746 13 15791455932982806902 12236239 1 16225757511147746921 12553582 1 15769766931879252712 12730499 353 18201154459854733544 13103583 49 15482670204340551805 13402501 40 18342740732437449471 13631057 29 14491053687301237745 13782708 43 18413106156267621075 13911987 19 18128268968227361752 14840074 17 16988843890982326397 14951699 99 10447345662381895666 15082195 135 17968675886162645028 15131766 46 15695153128870205001 15183329 4 18261391117944798120 15361156 5 18413384355091425781 15537594 2 17346593101476081669 15961568 22 17822294626034385356 17492 89 17700987544024500046 18335252 98 18337394940830060443 19319366 153 17989197136676648534 19958102 18 17967808310895193303 20567600 247 17703780449260599239 21033650 10 17604714335328305353 21521721 280 17703226347034727432 21623969 137 17918276449934442447 22149856 69 18201733867842985891 22393880 68 18115583729923715703 23522609 53 17130451135937815697 23559900 14 18409158927294592213 23569914 152 17405963186682016877 23569917 315 15574713581949130208 24771750 20 17758404358474988972 255183 451 17826516854317874455 2838139 119 13767921330378311607 3004659 81 18343301427754034122 3117164 225 10952042368829404947 314194 84 17346875624356389943 329604 57 18271808986660637830 3472631 163 17168147888259882284 34797466 226 18335420179276161877 351380 3 16128653046228636781 3737641 26 15481838857290619798 4098825 35 18340489954567387817 439807 62 18410856521375948375 46194498 28 18336542815229678500 474 4 14345798205917830504 484989 97 18271252702919102806 497634 4 18341618079610246049 513532 50 17894907405003456714 5283173 99 18261672563010212132 54039377 194 17131281156222499766 6669772 16 17701243966425578040 7237137 82 17603575319355731981 8509985 295 11963392947009347270 > 558.69 16.24 2.51 1.58 1.73 0.34 0.49 4.53 -5.74 -0.5 -0.5 -0.08 -0.16 2.32 > 1219.673 > 299.7 > 2 5 10 $$$$