838877 -OEChem-04252410263D 36 39 0 0 0 0 0 0 0999 V2000 1.5523 1.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 -0.3454 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 1.7703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 0.8087 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 0.0211 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 0.3659 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 -0.1579 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 1.3059 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -1.0914 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 1.4784 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -0.9190 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 0.5439 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 -0.2430 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1998 -0.2452 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 0.4548 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5851 -0.4155 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5839 -0.4175 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -0.0934 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2765 -0.5027 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 -1.4662 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 -1.9437 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0695 -1.0466 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7751 0.3073 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1718 2.1838 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6377 -2.1000 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 2.4950 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -1.8003 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 -0.1769 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 -0.1807 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1245 -0.4818 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1225 -0.4854 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3543 -0.6369 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 -2.1722 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 -3.0129 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0955 -1.3962 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5679 1.0481 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 838877 > 0.6 > 1 7 2 8 3 5 4 6 > 34 1 -0.02 10 -0.15 11 -0.15 12 0.43 13 -0.15 14 -0.15 15 0.46 16 -0.15 17 -0.15 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.41 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 6 0.05 8 -0.15 9 -0.15 > 3 > 6 1 4 acceptor 3 2 3 15 cation 5 1 2 3 12 15 rings 6 4 18 20 21 22 23 rings 6 5 6 8 9 10 11 rings 6 7 13 14 16 17 19 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000CCCDD00000001 > 61.1971 > 30.448 > 10299344 5 17917713504381392054 106641 1 15339110269309824518 11315181 36 16587747543028814285 11524674 6 15913324715205283743 11638347 137 14405191655460720182 12091667 2 18342176661908429233 12166972 35 18131350825524696704 12236239 1 17847062189999606075 12516196 113 17988921167836935008 12760667 363 18413389826357345617 13073987 5 18339922615621327984 13533116 47 18272931626972191640 13668630 136 18040437698360932963 13685833 64 18408605855417330754 13862211 1 18342457045530826215 13885169 127 18336264549131425997 14170010 4 18409165537249130648 14178184 131 18057324097205704151 14251764 18 18060421326073763528 14251764 46 17894630357352128826 14849402 71 17274534459719906904 15048467 5 8286199456966441911 15183329 4 18410853252589156018 15198563 99 17677043538971949565 15419008 47 17530958090441443101 15690457 1 17989480840625028991 15716309 27 18131070428832020855 15849732 13 17457783405194709318 16120349 18 18270675485068454464 18006028 8 18343581841225242633 19489759 90 16370722635108452229 21130935 74 17989205953780282694 21150785 3 15936132966910115542 21236236 1 18339924818939894929 21267235 1 18410017619815495736 21315759 40 18131353042402404463 21781051 124 17823721787483935771 21792934 111 18343576339820913153 221357 26 18334572434774081900 22224240 67 17203323421311176942 22956985 138 17199968652690491198 2297311 6 16732983124810536093 23035841 295 18201719561528669623 23081809 10 17917714638616833009 23402539 116 17846497033082126869 23522609 53 18057071131319609905 23559900 14 18335978787080866025 23569917 315 18130791200546479975 23576562 1 14057873576041206422 249057 3 15791735230843822719 28498 318 18409165489824765751 3004659 81 18113052740562440296 335352 9 18410856589715324943 34797466 226 16515413979713856558 3545911 37 18260828210920099987 4073 2 18115310115228007962 445580 37 15285633262483072151 46194498 28 17385724712388699260 465052 167 18411986874857597150 5104073 3 18270396084576408936 59755656 215 17822006488877160443 59755656 520 17022897991104334619 > 452.52 21.39 1.5 0.87 3.04 0.16 0 -7.22 -0.01 1.81 0 -1.57 -0.1 0 > 1015.269 > 239.1 > 2 5 10 $$$$