60115882 -OEChem-04262402423D 45 47 0 0 0 0 0 0 0999 V2000 2.4717 1.3544 1.4964 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 0.6190 -0.7038 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0642 -1.6599 -0.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 1.6142 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 2.8171 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 2.8264 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 -0.3941 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 0.6031 -1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 -0.1598 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 1.6408 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5609 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -1.0802 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 0.9546 -3.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 0.4678 1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5661 1.7177 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 -0.5513 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 -2.4817 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 -2.2440 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -0.6283 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 0.6216 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1123 -1.5906 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 -2.8858 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 3.6939 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 3.0192 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 3.7564 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 2.8482 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 1.2583 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 -0.3995 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 -1.7780 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 -0.9027 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 0.2694 -3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 0.9201 -4.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 1.9652 -3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 0.3951 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 2.6255 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -3.3945 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 -1.5169 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1647 0.7309 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 -2.9746 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -2.5270 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -1.4151 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 -0.8042 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 -3.6516 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 -2.7165 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -3.3154 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 39 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M CHG 1 2 1 M END > 60115882 > 0.8 > 1 5 4 2 10 9 6 13 12 8 11 7 3 > 29 1 -0.08 10 -0.14 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.37 22 0.37 29 0.15 3 -0.84 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.19 5 0.18 6 0.14 7 0.33 8 0.51 9 0.04 > 5 > 4 1 3 cation 5 1 2 4 7 9 rings 6 10 14 15 16 19 20 rings 6 7 9 11 12 17 18 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03954BAA00000001 > 63.4305 > 20.368 > 11578080 2 17822283532096884428 11720765 8 12902640812351313658 12363563 72 18341899588624311659 12400797 245 18131628997876933612 12553582 1 18269015187696749355 12633257 1 17844534296982782168 128993 33 8142080940375379609 12969540 37 18335696131557789626 13083527 12 18130215055735281232 13583140 156 17916845968374756256 14142880 1 8180613875237392740 14178342 30 17773612528578957857 14341114 328 13686002241988010283 14848160 33 18269838777941040299 14863182 85 18192436487945017696 14955137 171 17845924132132411264 14957384 54 10663556845913654699 15352361 1 18412539903515809379 15422964 175 18341886424486700641 15664445 248 14279408852577996307 16752209 62 15936958618406399572 17492 54 13564761577199936443 17974551 9 14832513452150487547 18981168 100 10809630367072345661 20600515 1 18057049008148549328 20626108 58 17894625955089927682 20775530 9 18335988588254582387 21315764 371 14117241749622295527 21452121 199 18410013251681216872 21781051 124 17968675817855072689 23184049 29 18412831269738931721 23419403 2 17827599769321613100 23557571 272 18342447119750655427 23559900 14 18339633452468762168 25222932 49 17767407151340652151 2637199 183 8790610341930798626 3797600 57 16773235218594872680 38570 142 13972531734546441730 404807 78 16452925697086751035 427121 178 13182742584426422644 463206 1 18410008879642269723 6433294 58 17833835250071067571 6669772 16 17694796507581651732 8988823 20 17059485374621366881 9709674 26 18409444821454527289 > 446.64 8.62 3.25 1.9 4.75 0.17 -1.37 8.22 0.64 0.46 0.48 -1.14 -0.41 -0.06 > 942.805 > 255.7 > 2 5 10 $$$$