54723757 -OEChem-04182404283D 57 60 0 1 0 0 0 0 0999 V2000 0.2354 0.7373 1.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -0.2200 -2.6455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 3.0278 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 -0.7725 -3.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -2.5911 -1.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 -2.0725 -1.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 -0.0438 2.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -2.7143 0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 -3.0344 1.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 2.3183 0.7856 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 -3.1725 1.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 1.1507 -0.8019 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8918 1.5017 -0.8388 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3852 1.5509 0.0346 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5045 -0.1907 -1.5741 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9583 1.1059 0.0065 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2101 2.0159 -0.1799 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0206 0.1050 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 -0.3159 -2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 -1.4237 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 0.9150 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -0.0931 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 -0.7784 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -1.3906 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 2.6696 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 -0.4186 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 1.2301 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 3.4981 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 2.2312 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7524 -1.3973 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -2.6058 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7353 0.2451 2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -1.0674 1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 1.9169 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 2.1698 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 2.5744 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 0.9634 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 3.5053 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 3.0955 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 1.9570 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 1.1093 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -1.0939 -3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 3.7671 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 2.2539 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 3.4276 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 3.7023 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 4.3986 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 1.9060 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 1.6226 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9429 3.2262 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 -3.3441 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 -2.2056 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4325 0.5055 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2744 -1.8237 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 -2.7802 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 -4.0156 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -3.2203 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 54723757 > 0.8 > 1 12 13 8 9 5 11 3 6 10 7 2 4 > 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings > 33 > 3 > 3 > 0 > 0 > 0 > 1 > 168 > 034304AD00000001 > 119.2961 > 91.504 > 10165383 225 15911939420305415294 10498660 4 11167355307180814667 10863032 1 18335129852408556500 11421498 54 17316237771703649381 11578080 2 17749661887976345764 11991303 11 12979009780392260718 12363563 72 14923936864530857333 12403259 327 17975409109991316117 12422481 6 17984672599463186882 12553582 1 18115606962050601255 12633257 1 18200601285167646259 12930653 34 18334563664150150520 13140716 1 18130234782709761493 13224815 77 18409730685729831425 13583140 156 18335693906158322229 13726171 33 17838657428887017292 14223421 5 18410857646414403541 14341114 328 18194968662717740968 14787075 74 17690832780467165526 14955137 171 18130509609768077210 16945 1 18200312108850512813 17349148 13 16950568834351631032 17809404 112 17095509726117551659 17974551 9 17753338569181587969 1813 80 16588314873426786751 18981168 100 15697991959505543582 20691752 17 18190195640345384047 20775530 9 17243013445384087195 21033648 29 16913961483857992050 21421861 104 18336278876577362235 21756936 100 16414916473636121192 23419403 2 13789024900783653661 23559900 14 17985851258194099821 25222932 49 18122914389396667755 3797600 57 18059579156196868584 392239 28 18263638640192752346 469060 322 18048857874112342457 6287921 2 18187086139520545122 7097593 13 18264205816177591274 > 616.34 8.25 3.64 2.36 3.47 0.21 -1.04 -0.5 5.59 -1.96 0.98 -0.3 0.66 0.05 > 1367 > 322.5 > 2 5 10 $$$$