56973485 -OEChem-04192419153D 43 46 0 0 0 0 0 0 0999 V2000 1.2881 -1.9494 -0.2465 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -2.5891 0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 2.5252 -0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 -3.2564 0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -1.7564 -1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 -0.7872 0.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -0.3752 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 0.9186 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 -0.9982 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 0.3372 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 -1.4209 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 1.3526 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 1.9268 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1681 -1.9467 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 0.7242 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9845 -1.4515 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 2.6174 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 2.1991 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4731 -1.5562 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7526 -0.2232 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 -1.9758 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -0.5320 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 3.5804 1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 3.1619 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 3.8526 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1758 -1.5803 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 -0.1366 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6587 -0.6608 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 -0.0445 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9744 -2.9922 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9735 1.7573 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 2.4167 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 1.6689 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2720 -2.2921 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7694 0.0794 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 -2.6872 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 -0.1097 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 4.1180 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 3.3728 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 4.6018 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 -1.9869 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1803 0.5804 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6995 -0.3522 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 32 1 0 0 0 0 18 24 2 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 26 1 0 0 0 0 21 36 1 0 0 0 0 22 27 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > 56973485 > 0.8 > 2 8 5 4 7 6 3 1 > 43 1 1.45 10 0.09 11 0.47 12 0.47 13 0.03 14 -0.15 15 -0.15 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.42 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.75 7 0.21 8 -0.01 9 0.09 > 4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 13 17 18 23 24 25 rings 6 16 21 22 26 27 28 rings 6 7 8 9 10 11 12 rings 6 9 10 14 15 19 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 036558AD00000002 > 79.3788 > 45.716 > 10675989 125 16750424368419651069 10906281 52 18267324082910135115 10930396 42 18194091163373058928 1100329 8 18340205305488532622 11112241 14 16842737608035284616 11115154 58 17199634457069823061 11578080 2 16952218015893676637 11963148 33 17544471316202187035 12156800 1 16155640529363371780 12166972 35 17968100789946855670 12236239 1 17603585188315417338 12422481 6 18051387855322264648 12553582 1 18268170689746684200 12788726 201 18339089177143413210 13140716 1 18266468779096933067 13402501 40 18411697707895009720 140371 6 18272101473807245827 14787075 74 18261395520339368178 14790565 3 17331966019410040697 14931854 50 18193021385682963092 14955137 171 18060703887772145964 15439362 3 18191864733003307925 15927050 60 17838052968290068012 167882 2 18192714664160400748 17492 54 18188508959665391220 17980427 23 17846509101560206593 18336668 15 18187086139815697500 19591789 44 18266462199185799735 20642791 13 18057606469027777665 20642791 178 18262252057219914189 20715895 44 17320974240168499572 20905425 154 17835820951000854678 21033648 29 17274242964352119179 22182313 1 18043228297775035989 23352939 185 18343024376192725281 23402539 116 18337947883604815974 23419403 2 18116972520504878973 23557571 272 18198908002869640030 23559900 14 18337101363184103249 3004659 81 18113338570857879474 3178227 256 18263096448617905185 3298306 158 17981047732379385744 335352 9 18409726236950626805 350125 39 18408608029146088261 3680242 22 18262245391324786122 463206 1 18199748218494386743 469060 322 18268437832760608608 484989 97 18118419550927516154 5104073 3 18269004240505549011 5265222 85 17401210470447179312 532947 4 18197216060532767704 57527585 103 17535791483401028826 59755656 215 18265333004781039564 6443956 14 18413388752299387360 6669772 16 18053096508854736316 6823239 73 18340193159394470552 7364860 26 18341610473038230313 9709674 26 18191866945274819259 > 551.62 10.78 4.3 1.1 3.14 3.37 0.04 -6.07 1.38 -2.57 -0.79 -0.75 0.29 0.1 > 1217.419 > 295.6 > 2 5 10 $$$$