28861001 -OEChem-03282405343D 38 40 0 1 0 0 0 0 0999 V2000 -0.5054 -1.4253 0.1359 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 2.8193 -0.1183 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0532 3.4657 -0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 -2.2592 0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 0.4979 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 -0.5168 -0.1597 N 0 3 1 0 0 0 0 0 0 0 0 0 1.6757 0.0427 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 0.8487 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 -1.4132 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 1.5798 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 0.7147 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -0.6606 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 -1.1927 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 1.1423 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3081 0.0803 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8743 -2.5001 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 2.6059 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -1.0852 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 -0.8017 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0859 -1.6373 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 -0.7972 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 0.4919 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 -0.3486 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3478 0.6776 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3016 1.4094 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2992 -2.2296 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 -1.8016 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 2.4712 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 1.9037 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 -1.3426 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5993 -0.5154 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6205 -2.3732 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2212 -3.2643 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8937 -2.8982 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 0.9527 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 -2.7171 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2620 -1.0939 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 1.4629 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > 28861001 > 0.8 > 1 7 17 20 10 19 9 13 8 2 18 11 14 16 6 5 22 4 3 21 12 15 > 26 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.5 14 -0.23 15 0.1 17 1.03 18 0.71 19 0.05 2 -0.9 20 -0.15 21 -0.15 22 -0.01 23 0.45 3 -0.9 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.28 6 -0.96 7 -0.49 8 0.5 9 0.68 > 5.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 3 2 3 17 anion 5 1 11 12 14 15 rings 5 5 19 20 21 22 rings 6 6 8 9 10 11 12 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 01B8624900000001 > 41.3076 > 55.939 > 10411042 1 18410855508095482063 10595046 47 18335703815375425930 10670039 82 18262535693466618812 10906281 52 18265355986944720922 1100329 8 18265897045513625199 11045515 52 18113617850410197572 11265709 11 18411138052202596817 11963148 33 18412256246828698710 12107183 9 17325482208299290938 12166972 35 17749393663532372996 12236239 1 17894914001524830674 12516196 113 18412262856497257067 12553582 1 18339062861325409271 12788726 201 18261106314342072800 13288520 33 18412263943867768423 13533116 47 18128536153024725145 13740256 8 18410012165265201491 13862211 1 18409446994486815986 14347332 77 18265331699575205134 14787075 74 18187367627270984914 15196674 1 18410293575780297570 15927050 60 17621320573386415956 16087824 20 18265894663157508925 167882 2 18046069521182751133 17492 89 18193835938862674098 18222031 100 18339069475806829115 200 152 18272931613507190274 20028762 73 18130504253633539415 21029758 11 18409166627785442249 21049683 271 18189060961209488149 21236236 1 18412263905033597793 21267235 1 18410863169636967963 221490 88 18191029104714454251 2297311 6 18341622473392840966 23352939 185 18343869930641480768 23402539 116 18411696560774842303 23522609 53 18125190261816491984 23557571 272 18342745070343206358 23559900 14 18266169712208088177 23622692 118 18271521009688971207 25147074 1 18340504351772537153 283562 15 18335702685023489480 3004659 81 18113054948323102748 335352 9 18410290308022400645 34797466 226 17060347370194310004 34934 24 18336543794629323683 350125 39 18411703201533006937 4214541 1 18265896861357084440 4463277 17 18410575080737396315 5104073 3 18269832022157749786 5283173 99 18041551425998396493 5486654 2 18335989744164949646 59755656 215 18337116670738190542 9709674 26 18053103926336986326 > 423.16 13.88 2.93 0.63 6.21 1.94 0 -8.36 -0.6 -1.68 -0.25 -0.19 -0.06 -0.47 > 894.136 > 238.5 > 2 5 10 $$$$