53300349 -OEChem-04232411583D 44 48 0 1 0 0 0 0 0999 V2000 1.3098 1.2981 -1.9404 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 3.5160 1.1093 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -1.0761 3.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 1.8916 -1.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 0.2759 -0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 -1.6648 1.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 -0.5726 1.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 -1.5132 -0.5187 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -0.1036 1.0269 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7909 -0.7494 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -0.6160 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 -0.9518 2.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 -1.5642 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 1.4800 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9414 -1.2686 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -1.8468 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 -0.5935 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 -2.4259 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1622 2.3843 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 -1.4603 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6787 -2.3714 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 -1.4367 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 -2.6433 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 -2.2326 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 2.2493 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 3.3774 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 -2.8261 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 3.1077 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 4.2357 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 4.1010 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 0.8262 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 -2.3101 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 -0.0258 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9494 0.0500 -2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 -3.1482 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8228 -1.4261 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5129 -3.0432 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 -0.9748 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 -3.1085 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 -2.3917 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 -3.4393 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1074 3.0016 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 5.0087 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 4.7691 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 12 2 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 23 39 1 0 0 0 0 24 27 2 0 0 0 0 24 40 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 41 1 0 0 0 0 28 30 2 0 0 0 0 28 42 1 0 0 0 0 29 30 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 M END > 53300349 > 0.8 > 1 15 8 5 2 11 3 9 16 6 12 10 4 7 13 14 > 43 1 -0.19 10 0.01 11 0.12 12 0.57 13 0.12 14 0.54 15 -0.15 16 0.23 17 -0.15 18 -0.15 19 0.09 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 32 0.37 33 0.27 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.48 6 -0.55 7 0.03 8 -0.57 9 0.54 > 3.6 > 10 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 7 8 10 cation 5 7 8 10 15 16 rings 6 11 13 17 18 20 21 rings 6 15 16 22 23 24 27 rings 6 19 25 26 28 29 30 rings 6 5 6 9 11 12 13 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 032D4C7D00000001 > 90.5051 > 50.88 > 1100329 8 18337952269273009209 11101153 10 18410864248770719646 11115154 58 17629447884662376429 11488393 25 17976540829721893403 11578080 2 17632566137401489145 12160290 23 17682973093500195250 12293681 25 17099757289738505099 12363563 72 18408609145130833710 12788726 201 18047186350118196819 13149001 5 17895475929070632371 133893 2 18119270564215654328 13681431 1 18336270136192372420 13911987 19 17759544535100543476 14713325 29 17982449300451272294 14955137 171 18338249150433950409 15475509 8 18269543941748035013 15876981 60 18192449484869438646 17357779 13 18410004416859596982 17909252 39 18265895933274870535 17980427 26 17405757942547488465 1813 80 18059306412751852031 20101258 96 18269286676990437274 20600515 1 17683478976039006248 20691752 17 16588566700444700453 20905425 154 17897422099043046057 23419403 2 17681795739858961708 23557571 272 18267856190893217062 23559900 14 17531801488715822967 3298306 158 17829886886408364516 46194498 28 18193818552861206823 5265222 85 16395243625361635718 57527295 17 18265626544563068989 57527585 103 17605302660317160072 59755656 215 17539679619079600231 6442390 28 17261039818346370000 70251023 43 18409452496456220235 7399639 24 17986366972519615042 81228 2 18120089485698515448 > 571.18 7.62 5.3 1.95 0.35 6.31 -0.79 -9.78 2.39 -3.49 0.25 0.84 -0.57 0.49 > 1291.672 > 298.7 > 2 5 10 $$$$