4009042 -OEChem-05062415063D 52 55 0 0 0 0 0 0 0999 V2000 6.0565 2.0218 -0.1994 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5617 2.2310 -0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0654 -2.5009 0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 -1.6614 -0.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9270 -0.5110 0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 -0.0765 0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 0.4762 0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1237 -1.2741 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2693 -2.4381 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3122 -0.0531 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8466 -1.9607 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 0.3219 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 1.0181 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 2.2401 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 0.8795 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 1.9132 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 -0.2891 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 0.6102 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.7787 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 -0.4236 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1031 -0.4450 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 -0.6131 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8886 -1.5670 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 0.8277 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0129 0.9855 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2677 -1.4093 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8299 -0.1330 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9782 2.3194 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4664 -2.2672 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1286 -1.2805 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2186 -1.2994 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5053 -3.3754 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -2.5903 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5274 0.7856 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5595 0.2291 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1337 -2.4167 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5517 -2.2038 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 3.2285 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 2.8312 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -1.1062 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 2.5910 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 -1.3566 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 1.2656 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -2.5653 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 1.7183 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8975 -0.0110 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2395 3.3819 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5013 1.8303 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3081 1.9545 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8895 -1.8159 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9449 -3.2453 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6962 -1.6924 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 22 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 4009042 > 1 > 1 4 3 7 6 8 2 5 > 36 1 -0.08 10 0.37 11 0.37 12 0.46 13 0.17 14 -0.11 15 0.05 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.36 20 -0.15 21 0.09 22 0.54 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.36 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.82 6 -0.57 7 -0.55 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 12 cation 5 1 6 12 13 14 rings 5 5 8 9 10 11 rings 6 15 16 17 18 19 20 rings 6 21 23 24 25 26 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 003D2C5200000001 > 102.6725 > 45.672 > 100830 39 18410573942920073385 10299344 5 18260548931061931286 10669705 176 18334571348690454381 10674148 151 18260263041112185016 11135926 11 18337382764940810943 11719270 70 17988925561625675254 12082328 90 18408320004101073781 12089408 11 18261112976501116452 12236239 1 18408041839964185188 12592606 108 18410009940335057114 12758862 56 18413100663278425472 13533116 47 18412823617178004280 13885169 127 18409448063875598393 13947934 56 18335137593041878119 14118638 360 15213285405532718056 14202775 3 18262242235437479619 14856354 85 16443349797517914643 14933364 13 18409730694414893485 15152005 290 18265613192470679213 15183329 4 16225760826735840352 15198563 99 16370994183582183141 1754911 235 8070028870140362770 19301679 30 17987241033035111294 19841028 212 18190458269570934242 21130935 74 18411981403243309434 21150785 3 11602826787450871108 21267235 1 18411420618369954542 21315763 28 18410012169454654325 21365058 27 15213303010635606457 21792934 111 18059846252235411432 21792961 116 18273495663947997145 23569943 247 17823408297994892874 23576562 1 13046523010793483147 24771293 8 11887953263535943434 28498 318 18411135801845546628 3004659 81 18260544533400607168 3178227 256 17489872669663380058 33532 11 18408039615798990290 335352 9 18342454841986146620 3430473 40 18340205172930609146 4073 2 18041002902713249074 4098825 35 18260546705957934460 45377200 153 15936986231268000929 58083652 198 16487247790034097489 6691757 9 15554441921065878191 9831232 110 18341056220826347574 99344 41 18413108329442081582 > 568.1 31.03 2.71 0.68 6.98 0.16 0 12.73 -2.4 -1.12 -0.16 0.02 0.01 0.03 > 1221.119 > 317.1 > 2 5 10 $$$$