54682550 -OEChem-04232412383D 57 60 0 1 0 0 0 0 0999 V2000 0.3543 2.6174 1.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 0.5267 -2.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 2.8462 1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 0.2107 -3.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -2.1043 -1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -1.6278 -1.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 -0.5784 2.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -2.7786 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 -3.3277 1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 1.2608 0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 -3.4647 0.9308 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 1.3497 -0.1919 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9635 1.6986 -0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2187 1.4898 0.5921 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5431 0.2751 -1.3122 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7323 1.0888 0.7903 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3758 2.0016 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9887 0.4898 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 0.3331 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -1.1412 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 0.7331 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -0.3274 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 -0.4931 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -1.4339 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 2.7721 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -0.4511 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 0.7485 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 1.0579 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 2.5881 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -1.5870 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -2.8270 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 -0.3899 1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 -1.5558 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 2.3290 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 2.5803 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 0.6140 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 1.7638 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 3.7197 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 3.0376 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 2.1979 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 3.4068 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 -0.2013 -2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 3.6559 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 1.6542 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 1.6607 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 0.0053 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 1.3323 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 2.6929 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 3.3881 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 2.7723 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -1.6911 -2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 -1.5535 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6086 -0.3624 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2553 -2.4340 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -3.0109 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 -4.4292 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 -3.4316 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 54682550 > 0.8 > 2 3 11 8 12 10 4 7 15 1 5 6 13 9 14 > 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings > 33 > 3 > 3 > 0 > 0 > 0 > 1 > 168 > 034263B600000002 > 116.2084 > 91.537 > 10675989 125 17192066358588342545 10863032 1 18338793408072754472 11421498 54 17898886588333214685 11578080 2 17968651605932396628 11595378 159 18341900709827027657 11640471 11 12607114046719558277 12166972 35 8214151728452672641 12363563 72 15430033262192288679 12422481 6 17346594124485458142 12553582 1 18336841895719823319 12633257 1 18202004378032089577 12930653 34 18408597050423423348 13140716 1 17980201112636127945 13224815 77 18260551117057795233 13583140 156 18339630183640141765 13726171 33 17699885897381688368 13782708 43 16226873447547926842 14223421 5 18341901749056197685 14341114 328 18269280217016908328 14787075 74 18196937896859726188 14856354 85 18268711795781469918 14955137 171 17703240636259675728 17349148 13 17313110790656820288 17809404 112 17313092064974138155 17974551 9 17623834743608164482 1813 80 17095250202691848999 18981168 100 14836108988105986558 20775530 9 17607244255844533683 21033648 29 15267345145233179107 21421861 104 18337402573218710075 21756936 100 18058435677637918144 23559900 14 18118124675610234804 25222932 49 18198064883836575123 35225 105 18049702307500631010 3797600 57 18130788996784163840 392239 28 18267301109077081362 463206 1 17826516853758848803 469060 322 18192976322004962057 6287921 2 18334297526565269418 7097593 13 18339359660845223753 > 616.34 8.67 3.46 2.24 1.79 1.46 -0.96 0.22 4.53 -0.7 0.8 -0.24 0.12 -0.6 > 1365.656 > 323.7 > 2 5 10 $$$$