56928027 -OEChem-05102412233D 47 50 0 0 0 0 0 0 0999 V2000 -3.0871 -2.1486 -0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 2.5323 0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 1.9041 -1.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -2.1575 -0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 0.3482 0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 -2.3494 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -3.3475 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -2.8819 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 -3.8960 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6528 -4.1418 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 -0.9777 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 0.2100 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 -1.0761 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 0.1466 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 1.3690 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 1.4584 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 0.0751 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 2.5224 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 1.2255 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 2.4475 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 1.1911 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 1.2248 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 1.5460 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 0.9366 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3659 1.5789 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 0.9694 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8057 1.2906 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -1.4237 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 -3.0662 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -4.1091 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 -3.1222 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 -3.1037 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 -2.1225 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 -3.1795 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -4.8276 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -4.9598 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 -4.4564 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -0.4252 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 -0.8657 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 3.4870 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 1.1680 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 3.3424 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 1.7691 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 0.7035 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0846 1.8281 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 0.7497 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8666 1.3170 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 2 0 0 0 0 3 21 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 5 38 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 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 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 56928027 > 0.8 > 2 4 5 6 7 3 8 1 > 34 1 -0.57 11 0.11 12 0.12 13 0.47 14 0.09 15 0.09 16 0.47 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 38 0.37 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.54 6 0.37 7 0.37 > 5.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 11 12 13 14 15 16 rings 6 14 15 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 4 6 7 8 9 10 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0364A71B00000002 > 92.967 > 45.696 > 10050765 1 18194683671254811737 10411042 1 17475231778639198839 1100329 8 17262162428287307953 11445158 3 17605566663609718389 11513181 2 18202561783062302934 11578080 2 17534334549000207669 11963148 33 18337104692185489995 12156800 1 16011038322171852930 12236239 1 18040432222130314120 12422481 6 18042671819994334168 12553582 1 16825876773100596614 12788726 201 17684660109589239642 13140716 1 18337954463594920891 13540713 5 18056189182272185089 13726171 33 17688629299252702036 138480 1 17833270818158249738 14251757 5 18049453827037207604 14466204 15 18411978070096006328 14725015 67 18052253196163041059 14790565 3 18409451405429018800 14840074 17 17675928720296760724 15664445 248 17695637255333898207 15927050 60 18412545409875483519 16120349 306 18336533989329640506 16719943 64 18337953493195711714 16752209 62 18268428117275376954 17093844 170 18411987957922377548 20197701 30 18342735221766990196 20511986 3 17823682261327184636 20554085 129 18059274509871667848 20642791 35 18268717095354745414 20775438 99 15969309953190799087 21033648 29 18059282292600639888 212916 134 18342165696398233824 21796203 349 17116114328913721323 22182313 1 18198369362220293007 22311459 1 18411418441117512745 22956985 138 17899973833761539002 23366157 5 18044661901475148507 23402539 116 18272083945829582605 23559900 14 17770779014042219487 23569917 315 18410012143458952103 23598288 3 17827934136841250746 23728640 28 18193837265743369930 25147074 1 18058161727644226913 3178227 256 18338812220910512169 3298306 158 18343863320733979046 338550 245 18408604760485578438 3411729 13 18337952273124338851 350125 39 18267023852085231100 352729 6 18193006034678094183 4017518 198 18343025489359992686 469060 322 18194424370908959889 474 4 18334859377027720075 5104073 3 18196100950285250313 5265222 85 18266748055135115172 5385378 56 18339649923588967713 59755656 215 18341616971260289988 7226269 152 18202006559475075432 79837 15 18263365948313820915 9953998 17 18194938947205428424 9981440 41 18408045130183512563 > 528.08 10.78 4.6 1.07 2.12 5.79 0 -10.3 -0.54 0.74 -0.45 1.07 0.04 -0.46 > 1163.959 > 280.4 > 2 5 10 $$$$