157010086 -OEChem-03252316063D 56 59 0 1 0 0 0 0 0999 V2000 0.4552 2.3336 0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 1.2230 -1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 1.4966 -0.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 4.6112 -1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 2.9129 3.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 -1.5828 0.2019 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.9603 1.9137 -0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -2.1770 -2.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -2.4962 2.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4359 -2.1779 1.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4731 -2.8305 0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 2.6865 -0.2918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5105 3.2060 -1.2098 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8655 2.3307 1.0015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2698 2.4885 -0.7027 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1173 3.3236 2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 0.5348 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 -0.8281 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2268 1.0040 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 0.2045 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 -1.3550 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 -1.0730 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6538 0.6766 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -1.6836 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 -1.5222 -1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1105 -1.8728 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 -0.1253 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4209 -1.3985 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 -2.0179 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 -2.1794 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 -2.3466 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 -1.8174 -3.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -1.4621 3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 3.3916 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 2.9968 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 1.3210 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 3.1232 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 4.3251 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 3.3651 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 1.1456 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 5.0266 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 3.5615 3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 1.9664 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -1.5533 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -1.2663 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8920 -2.8628 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 0.2410 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 2.0561 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2740 -1.6931 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8347 -2.8763 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -0.7492 -3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -2.4492 -3.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 -2.0033 -4.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -1.1089 2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -0.6285 3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0484 -1.8716 4.0143 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 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 18 2 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 48 1 0 0 0 0 8 29 1 0 0 0 0 8 32 1 0 0 0 0 9 30 1 0 0 0 0 9 33 1 0 0 0 0 10 28 1 0 0 0 0 10 49 1 0 0 0 0 11 31 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 24 44 1 0 0 0 0 25 29 2 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M CHG 1 6 1 M END > 157010086 > 1 > 1 36 24 26 37 34 19 29 16 21 28 14 17 32 33 12 35 11 8 3 27 23 20 31 30 6 13 4 25 5 2 7 15 22 10 9 18 > 44 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.09 18 0.85 19 -0.18 2 -0.36 20 0.03 21 0.09 22 0.92 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.68 30 0.08 31 0.08 32 0.28 33 0.28 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 0.45 49 0.45 5 -0.68 50 0.45 6 -0.87 7 -0.53 8 -0.36 9 -0.36 > 7 > 17 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 donor 1 8 acceptor 1 9 acceptor 5 1 12 13 14 15 rings 6 20 22 23 26 27 28 rings 6 21 24 25 29 30 31 rings 6 6 17 18 19 20 22 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > -1 > 095BC8A600000001 > 122.4715 > 86.355 > 10050765 1 18334015026114001255 10169797 241 17970649578012276539 107951 10 17537451995599563524 1100329 8 17982181015403809625 11963148 33 17756423026264543523 12156800 1 15839894831982413024 12160290 23 17406543715314302124 12422481 6 18123434346489599560 12539745 222 17837767826013907650 12741549 16 17487318370623313114 12788726 201 17754180782040155394 131258 43 17559699277436387542 13140716 1 18335138657998711997 133893 2 18266483016544241225 13540713 4 18335133216354289069 14955137 171 18200872881266135526 15324884 4 17771897247147531110 15420108 30 17771597300096416752 15664445 248 18339939116511574886 1813 80 18129672889302717783 18681886 176 18409170987157045086 19315092 285 16445287016763057002 20028762 73 16899352724417542671 20642791 105 16884681429212598605 20642791 239 17971785235809911340 20691752 17 17022904553771436821 20905425 154 18409444770157766252 21033648 29 17416391083698566955 21133665 82 18048044262354291740 21927370 108 18050034141485773970 22182313 1 18187075200939929767 23366157 5 17967817205877360989 23559900 14 18334572443732898413 3004659 81 17459195070977860015 3411729 13 18337955713203290609 35225 105 16828416636280751704 460360 51 18335145263310552713 469060 322 17974009440701105016 484985 159 15296849140191136474 5104073 3 18334870437607660195 5265222 85 17833562571577814996 57527293 21 17985232276272285002 5776283 40 17829632886860407772 5895379 119 16700361632532125025 6086070 43 18262228938048646461 6823239 73 18409452466222345075 9841814 1 18408324384583067883 > 614.56 9.97 4.78 2.54 17.82 4.17 -0.39 -5.98 -1.82 -5.26 -0.49 -4.03 -0.51 1.53 > 1343.285 > 333.6 > 2 5 10 $$$$