65676164 -OEChem-04192418113D 36 38 0 0 0 0 0 0 0999 V2000 -2.3878 -0.8757 -0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -0.5664 -0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 1.3004 0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 1.6695 0.0757 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 3.4739 0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5552 -1.7179 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -2.8261 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 -0.4507 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -2.3300 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 -0.0110 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 0.3342 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 2.0801 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 -0.1854 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -1.4378 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 0.5631 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 -1.9417 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 0.0593 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 4.0553 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 -1.1932 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5701 -1.7230 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 -1.8155 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -3.8002 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 -2.9124 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 0.3449 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 -0.1038 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -2.7268 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 -2.6333 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 4.0665 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -2.0416 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 1.5381 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 -2.9160 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 0.6409 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 3.8034 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 5.1457 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 3.7240 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8582 -1.5854 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 12 2 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 65676164 > 0.6 > 1 7 4 5 3 6 8 2 > 22 1 -0.84 10 0.72 11 0.62 12 0.72 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.37 19 -0.15 2 -0.62 28 0.4 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 36 0.15 4 -0.62 5 -0.87 8 0.37 9 0.37 > 4 > 6 1 5 donor 4 1 2 3 10 cation 4 3 4 5 12 cation 5 1 6 7 8 9 rings 6 13 14 15 16 17 19 rings 6 2 3 4 10 11 12 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03EA238400000001 > 61.7924 > 30.492 > 10319926 262 18125695935193382226 10411042 1 18339079401518714267 10616163 171 18339362955312519182 11045515 52 18113898281894237741 11056379 131 18340497651406693172 11265709 11 18411141367827633123 11806522 49 18334575772148092262 12553582 1 18339354266382604743 12788726 201 18335416829227954203 12841375 25 18339359781135949879 13004483 165 18411127048222279275 13052359 8 18194117409211718161 13140716 1 18342178881921497785 138480 1 15528552403244598481 13955234 65 17548421857432589403 14178342 30 18119510056610045290 14251757 5 18334851685163338349 14790565 3 17979358560470895473 14866123 147 18122906430574049891 15042514 8 18339084774601702105 15352361 1 18410574028175574791 15842332 3 17969234343522167260 16752209 62 18267007371931784523 17492 89 18337953373069295070 17539 30 18341039732119798213 1813 80 18200610205561460527 18222031 100 18130218376008810199 19427546 20 18335427829019130660 200 152 18260546740512864550 20281475 54 18410013259991102162 20291156 8 18410572932890121686 20510252 161 18271526377675541200 20645477 70 17904188584195781855 20671657 53 18268997655771985827 21029758 11 18337388352597959739 21049683 271 17899706948761858885 21250096 35 18410008883514853831 21267235 1 18409739485917770102 21307412 95 17194335772800848358 21426921 1 18339362959665118940 21478907 32 18410291393878908433 221490 88 17974856382239868475 2255824 54 17835241525320705631 22950370 63 18338242660179618827 23402539 116 18272082786736629559 23557571 272 18129948867116622908 23558518 356 18190187780334049978 23559900 14 18411409610305750776 23598288 3 18270391677528389294 2871803 45 18333729135093843270 3004659 81 18113613499966866438 3091708 16 9135246751325389025 314173 41 18266466592589450399 335352 9 18411418428269092783 3421961 26 18196090173473572387 352729 6 17907575826816507825 458136 41 17182515417105721953 46194498 28 17170386571058758383 465052 167 18199192956638544071 5104073 3 18413108381049878378 53777708 50 18263086526958633544 54173680 148 18410854313657152641 58779409 54 18338222761775419837 68521 5 18411421695763434053 7164475 11 18336548227204280948 7364860 26 17907579486365897353 77188 2 18339642368741857485 8863177 126 17681566049836501155 9709674 26 18127129667589558422 > 366.11 8.96 3.87 0.68 3.86 4.01 -0.01 -6.98 -0.8 -4.15 0.43 0.21 -0.07 -0.62 > 787.172 > 197.1 > 2 5 10 $$$$