31041 -OEChem-04192417083D 45 46 0 1 0 0 0 0 0999 V2000 3.1200 -2.2250 0.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -0.5262 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 -0.2690 0.4625 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9973 -1.9703 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 0.4729 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3878 -2.2367 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9718 0.2024 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4132 -1.2363 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 -1.3418 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 1.1501 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -1.1955 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 1.3905 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 2.1555 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 2.6917 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 3.4568 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 -2.0747 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 -2.1692 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 3.7248 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -0.3863 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 -0.3753 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 -2.1858 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -2.6938 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 1.5000 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 0.4276 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 -3.2548 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3499 -2.1794 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9674 0.4001 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 0.8924 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 -1.4141 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -1.3919 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 -2.3376 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -1.3430 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -1.3034 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -0.2020 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 0.6229 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 1.9587 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 2.9019 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 4.2609 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9127 -1.1211 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 -2.1344 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 -2.8875 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -1.1544 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -2.7976 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -2.5904 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 4.7381 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 M END > 31041 > 0.8 > 1 27 23 25 26 20 15 9 10 4 8 18 21 2 5 3 7 14 19 12 24 11 6 13 16 22 17 > 16 1 -0.81 10 -0.14 11 0.27 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.27 17 0.27 18 -0.15 3 0.14 35 0.15 36 0.15 37 0.15 38 0.15 45 0.15 > 6.2 > 3 1 1 cation 6 10 12 13 14 15 18 rings 6 2 4 5 6 7 8 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000794100000001 > 46.0478 > 15.223 > 11045515 52 18187645748031088316 11265709 11 18410016494418175578 11578080 2 17459728398667792556 11833330 49 18192710051365083336 12173636 292 17330833518322346292 12532896 13 17116351221944866484 12553582 1 18266757808435982678 12730499 353 17905056098949166587 12788726 201 18119257168708816098 13004483 165 18192700155623816026 13134695 92 18272072916643534781 13294875 104 17913487127713421256 13681431 1 18410300241369165378 13955234 65 18194123151698752219 14178000 15 18412543223514914561 14181834 199 18261115230942111716 14790565 3 17691131426576477928 14955137 171 18194990473120729083 15042514 8 18049725113913889235 15442244 35 18411702084577428121 15502722 9 18120657087312625143 17357779 13 18126263273484755076 1813 80 18339649949052984974 19591789 44 16683173838705902791 20028762 73 15891676773984726242 20097449 115 18410285878893039114 20510252 161 17982162314973128570 20559304 39 18268989959074449609 20567600 347 17688869061121326978 20600515 1 18271247105800619347 20671657 1 18340207522123660827 20671657 53 18410009918675727731 21041028 32 18411702054375714793 21304303 282 16747006081062146140 21501502 16 18268431403268438123 21524375 3 17621889007543491309 22112679 90 18052285940914194464 221490 88 18262806310054484675 23366157 5 18043243741865287947 23402539 116 18265886965431155266 23419403 2 18054476215347985240 23557571 272 18268146457953092086 23559900 14 18340192107655327859 3071541 158 18335697239268688951 3071541 250 18411145752878530931 3091708 16 9428527162908152272 312423 11 18270406122020772651 314173 41 18410580578101129355 43471831 8 17689712386745540067 4409770 3 17756409479308833349 458136 41 17903652018025519225 6138700 20 18266466576285281212 6443956 14 18410289242047760040 6992083 37 18198354965631874059 7364860 26 18267865167015935619 81228 2 18122074100055415626 84936 182 18053106404322067497 9709674 26 18191583258390620291 9981440 41 17616807077895835681 > 365.45 6.67 4.44 1.05 3.29 3.43 0.13 -6.88 0.15 -3.78 0.15 -0.65 0.22 -0.66 > 743.732 > 210.8 > 2 5 10 $$$$