51359032 -OEChem-04192403353D 41 44 0 0 0 0 0 0 0999 V2000 -3.7118 -0.5141 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 -0.9934 0.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 1.1571 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -0.8021 0.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 -2.3828 -0.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 -0.4348 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 0.7892 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -1.4198 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -1.9974 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -0.1620 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 2.0698 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 -1.4575 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 -2.5797 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 -0.7210 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -1.9698 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 3.1314 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 2.1822 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -2.4438 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 -0.0537 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 4.3055 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7584 3.3561 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1184 -2.0829 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0112 -0.9020 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 4.4179 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4858 -0.4924 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 0.8745 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 0.7332 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 0.7618 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 -3.5073 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -2.4127 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 3.0591 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4295 1.3724 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 -3.3183 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 5.1322 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 3.4445 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0324 -2.6165 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7264 -0.2466 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 5.3321 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 0.1731 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5182 0.0288 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1713 -1.3432 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 28 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 32 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 51359032 > 0.8 > 1 13 22 14 26 24 9 16 10 21 5 17 25 11 18 27 15 23 28 2 19 7 8 12 6 29 4 20 3 > 36 1 -0.28 10 -0.18 11 -0.14 12 0.14 13 -0.11 14 0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.71 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.33 5 -0.57 6 -0.33 7 0.32 8 0.23 9 0.14 > 5 > 7 1 1 acceptor 1 3 acceptor 3 4 5 9 cation 5 1 12 18 22 23 rings 5 4 5 6 8 9 rings 6 11 16 17 20 21 24 rings 6 4 9 10 13 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030FAD3800000001 > 50.9119 > 35.638 > 10670039 82 18338255803649567700 10688039 33 18334576849546411166 11045515 52 18335700576468957285 11582403 64 16449538686087679729 12107698 1 18259700108586532920 12156800 1 16083857873108871941 12166972 35 17822012051371005286 12403259 226 18343302531497267458 12788726 201 18187356602174534042 13140716 1 18127126605267495610 133893 2 17831608696353930737 13690498 29 18055095184881959806 138480 1 15311815558691212421 14347332 77 18338801105176745702 14713325 29 18339078164520290064 14955137 171 18266750266758130763 15439362 3 17904478855307745149 15961568 22 18338807809641385028 167882 2 17904765827552288425 17357779 13 18341597219101152661 17980427 23 17846229877684286001 1813 80 18339096963871920951 18785283 64 17903653113463946691 20238998 120 18412544323580865625 20600515 1 18058463143183460607 20642791 178 17906459075279546657 20739085 24 18267875058484075585 21049683 271 18045509861284639157 21304303 282 17396094029945093509 21315764 268 18271799143360512912 2132832 1 17968101932397795484 21641784 216 18261691315058817428 22182313 1 18058452002624033078 22907989 373 18194137217400025317 23366157 5 17685768429925686947 23402539 116 18343016718002824607 23419403 2 17898546908181118597 23557571 272 18409735023725850358 23558518 356 18045511819758161818 23559900 14 17624695653525708934 238 59 17113531520312842597 23845131 108 17402343572818628889 25019877 29 17060062613330187182 283562 15 18334575702843319762 3380486 145 18266476338355542185 350125 39 18343303682743623168 4409770 3 18262786368647325869 469060 322 18338812151220182248 59554788 62 18197800833283501115 6913067 236 18272358785292758738 7164475 11 18336270042093670566 7399639 24 18130788923991545310 81228 2 18192455011959578491 > 486.92 9.55 5.09 1.04 8.87 7.1 -0.11 -7.25 1.82 -3.4 -1.72 -0.25 0.41 0.96 > 1081.788 > 261.8 > 2 5 10 $$$$