493570 -OEChem-03282420283D 47 49 0 1 0 0 0 0 0999 V2000 1.5771 1.7039 0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 -0.2458 -1.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 1.2430 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5145 0.0984 2.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 1.6319 1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 4.6697 -0.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 0.1687 -0.6768 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -0.3520 0.4768 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 2.4739 -0.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 3.1865 0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 0.5944 -0.1701 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9205 0.4004 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 0.8488 -0.7328 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4430 1.0385 0.3673 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7744 -1.1628 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 1.2169 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -1.3962 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 -2.2771 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 0.8705 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -0.1709 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -3.5763 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -2.7049 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 -3.7907 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 1.9285 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -4.7204 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -5.1680 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 3.4912 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 -0.3016 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 1.3221 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 -0.3658 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 1.7451 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 1.9412 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 -2.1606 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 -0.3935 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -1.0631 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 -2.8635 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 1.4293 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 -0.0534 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3691 1.3538 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 -4.3846 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -5.2658 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 -5.4054 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -5.1583 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 -5.7832 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 -5.6435 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7395 3.9683 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 0.8746 2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 37 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 20 1 0 0 0 0 4 47 1 0 0 0 0 5 24 2 0 0 0 0 6 27 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 19 2 0 0 0 0 9 16 2 0 0 0 0 9 27 1 0 0 0 0 10 24 1 0 0 0 0 10 27 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 24 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 493570 > 0.8 > 1 9 5 26 29 25 23 11 17 15 2 27 16 20 18 24 7 6 22 8 21 19 3 14 10 4 28 13 12 > 34 1 -0.68 10 -0.49 11 0.28 12 0.37 13 0.28 14 0.28 15 0.1 16 0.5 17 0.18 18 -0.15 19 0.45 2 -0.68 20 0.28 21 -0.14 22 -0.15 23 -0.14 24 0.63 25 0.14 26 0.14 27 0.84 3 -0.68 33 0.15 36 0.15 37 0.4 38 0.4 39 0.4 4 -0.68 46 0.37 47 0.4 5 -0.57 6 -0.57 7 -0.52 8 -0.63 9 -0.66 > 5 > 16 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 donor 6 15 17 18 21 22 23 rings 6 7 8 15 16 17 19 rings 6 9 10 16 19 24 27 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0007880200000001 > 79.2049 > 81.325 > 10074138 170 18338781420665934291 10319926 262 18342446081202077976 10411042 1 17762626483061909870 10930396 42 17624374926320004938 1100329 8 18049730904136387507 11049842 53 18192457215763222094 11582403 64 17630304386258991126 12173636 292 18410293566921617508 12553582 1 17691980674975942694 12788726 201 17902245725495219774 13004483 165 17979067511568457163 13140716 1 18122627411875111277 13540713 4 17683539329716307205 138480 1 17112979565343524959 14178342 30 18337382834066326134 14844126 61 18263640834789327826 14849402 71 16538492389168436537 14866123 147 18410291402390390954 15042514 8 18337115686462198519 15131766 46 15178032679193307251 15230672 131 18192439576813351438 15320294 125 17970609828426659002 15326921 28 17976511968164487864 15927050 60 18269562645861818559 16728300 4 17532919524663868625 19591789 44 18122076307594668327 20028762 73 18200606916482045215 20554085 129 18128796578735866625 20600515 1 18055093179110405189 21033648 29 18269833125796390184 212916 134 18271236141076310008 21650355 55 18266177425220304453 21796203 349 17179721514946730258 23559900 14 17472137272271942997 23598288 3 17971214730781837574 3091708 16 8982140822277646431 3298306 158 18124878949854144844 350125 39 17832725473576403373 4409770 3 18262226815754722413 508706 21 18342461452320701342 5265222 85 18193583124460745214 532947 4 17619058439570128086 58807428 26 18338805511448603515 79837 15 18410294679218043651 90316 7 18194404613321075006 9981440 41 18264485079726595569 > 500.51 8.35 6.53 1.16 14.36 3.63 -0.27 -2.75 -3.7 -8.34 0.41 1.33 0.1 -0.14 > 1073.508 > 273 > 2 5 10 $$$$