5316673 -OEChem-04262403273D 51 54 0 1 0 0 0 0 0999 V2000 1.4991 2.0885 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 0.4211 -0.6054 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2312 1.0216 -0.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 3.5824 -1.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 0.4093 1.7702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 -1.5396 0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 2.3468 -0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 3.0640 -0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6948 -0.4059 0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 -5.5387 -0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 1.2915 -0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5958 2.7485 -0.0821 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1085 0.3381 0.4707 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0924 3.0155 0.0762 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6346 0.7162 0.6065 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8142 4.4154 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 0.0912 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -1.1697 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 1.1811 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 0.7839 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 -0.5621 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -2.3140 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7949 1.7368 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 -0.9644 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -2.6992 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -3.0133 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1129 1.3319 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4073 -0.0159 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6185 -3.7826 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 -4.0968 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -4.4816 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 1.1251 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 2.9740 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -0.6903 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 2.9344 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 0.1431 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 4.5476 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2036 5.1893 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 4.5701 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5435 1.1168 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 3.4119 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -0.2554 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6161 -2.0139 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -2.1696 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -2.7254 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9156 2.0657 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0753 -4.0728 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -4.6373 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4034 3.5506 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 0.3772 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -5.6635 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 19 2 0 0 0 0 8 23 1 0 0 0 0 8 49 1 0 0 0 0 9 28 1 0 0 0 0 9 50 1 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 30 2 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 M END > 5316673 > 0.8 > 1 10 17 8 11 16 14 12 13 9 6 5 7 3 15 2 4 > 42 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 17 0.09 18 0.05 19 0.47 2 -0.36 20 0.09 21 0.08 22 0.03 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.68 50 0.45 51 0.45 6 -0.16 7 -0.57 8 -0.53 9 -0.53 > 4.2 > 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 1 11 12 13 14 15 rings 6 20 21 23 24 27 28 rings 6 22 25 26 29 30 31 rings 6 6 17 18 19 20 21 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 57 > 0051204100000001 > 98.0205 > 86.365 > 10050765 1 18265897965738913309 10411042 1 17906734700569452391 11014199 57 17836085572103883138 11488393 25 18338249158322752411 11578080 2 17024577885872961831 11963148 33 18335977684171894779 12156800 1 15866360188284549226 12160290 23 17541069388148252906 12173636 292 18194675097513405284 12422481 6 17834920158999656210 12592029 89 18410855460360394291 12788726 201 17546714319706033018 13140716 1 18194686101878786025 133893 2 18126869108686724619 13540713 4 18114465549265464469 13757389 114 17833847331438596206 138480 1 18122624955222682038 14028597 1 17774741804636141985 140371 6 17333088625044272983 14466204 15 18411410696647900312 14790565 3 18265619960104234973 14955137 171 18337378332824484594 15775530 1 17971787477920399083 15927050 60 18341332301097755022 18785283 64 18337106765852229882 19591789 44 18338796843898579932 20028762 73 18199463453820959199 20101258 96 17547302098654051858 20465049 17 18409739469317636454 21033648 29 18054789752371664193 21133410 230 17538330393452806514 22311459 1 18410293657928306989 23366157 5 18189338978742501063 23559900 14 18120930612652887639 249057 3 18336270158680559372 255183 451 18056480539346723911 3178227 256 18410583915253217497 3298306 158 18411702079902678934 3411729 13 18336827502788906155 350125 39 18337110167281932853 5104073 3 18266752286315517369 5265222 85 18265346182225747500 5385378 56 18341901753351145683 57527306 92 16081661075268384516 5776283 40 18266197178761622268 59755656 215 18408889525191142039 6138700 20 18340494361857844566 6679774 75 18261377971847406946 6700243 42 16610308679680441668 > 579.27 9.8 6.57 1.02 11.8 5.34 0.08 -5.52 0.58 -8.5 -0.46 -0.71 0.35 0.03 > 1276.267 > 308 > 2 5 10 $$$$