56974859 -OEChem-03282411173D 38 41 0 0 0 0 0 0 0999 V2000 -0.1691 -1.1939 -0.6326 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -1.4741 -0.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 -2.5499 0.8846 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 0.4305 -1.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7178 0.3222 -0.4119 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -0.4044 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -0.6342 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 1.0756 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -0.7222 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3569 -0.5277 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3406 1.5708 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -0.9516 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 1.9373 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 -2.5609 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 -1.4063 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7237 -0.7387 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 2.9277 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 -1.1627 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 3.2941 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 -1.0562 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 3.7893 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -0.8427 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 0.8782 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -0.7876 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 -0.7508 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 -0.2794 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 0.9150 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 -1.0293 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 1.5929 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 -3.3235 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 -0.6551 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 3.3134 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7308 -1.4064 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 3.9646 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2821 -1.2196 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 4.8456 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4086 -1.2791 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 1.8105 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 3 15 1 0 0 0 0 4 9 2 0 0 0 0 4 23 1 0 0 0 0 5 22 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 18 2 0 0 0 0 12 28 1 0 0 0 0 13 19 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 22 2 0 0 0 0 16 20 2 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 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 56974859 > 0.6 > 1 36 42 11 21 49 53 41 38 51 45 40 52 35 50 14 54 5 25 2 23 31 29 18 46 39 27 26 28 34 44 7 24 30 3 13 43 22 20 32 15 33 48 19 17 16 47 37 12 9 4 8 6 10 > 37 1 -0.78 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.04 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.45 20 -0.15 21 -0.15 22 0.16 23 0.47 25 0.36 26 0.15 27 0.15 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 -0.57 5 -0.62 6 0.56 7 -0.14 8 -0.14 9 0.11 > 4 > 8 1 1 donor 3 2 3 14 cation 3 2 4 9 cation 3 4 5 23 cation 5 2 3 9 14 15 rings 6 4 5 9 15 22 23 rings 6 7 10 12 16 18 20 rings 6 8 11 13 17 19 21 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03655E0B00000001 > 57.8907 > 41.203 > 10090160 65 18187083966372607618 10670039 82 18262816086074738468 1100329 8 18194124251204851332 11370993 70 16877660179812417715 11578080 2 17773852282460257273 12054548 360 18340481175743801585 12553582 1 18413103974519004759 12788726 201 18262514788874592098 13009979 54 18121492454663463850 13134695 92 18409727400427918997 13140716 1 18051128391261115370 13544653 18 18334580126859808567 13899415 154 18340502156674444617 13911987 19 18115324395788408934 14170010 4 18341612685431431201 14178342 30 17902780869914834594 14251757 17 17022896835625755919 14347332 77 18199197179034241558 14787075 74 18335142024551686042 14790565 3 18266473168079340168 14955137 171 17771939196525542851 15375462 189 18413673512936362515 15439362 3 17978507860503827741 15927050 60 17548424055928343444 1601671 61 18060145318996648135 16728300 4 14719870431351664890 17357779 13 18338220627261004837 17492 54 18265345091045454868 17492 89 18192149287445436642 1813 80 18200888330616576645 18222031 100 17917702522461415231 18785283 64 17901114332325095089 192875 21 18113337501347199668 200 152 18334010575373075710 20691752 17 18267003132820266474 20715895 44 17756697538671479677 21049683 271 18116441517014252453 21641784 216 18115323197603595932 22182313 1 18194937795046636933 2255824 54 18198343059982535621 23352939 185 18272654562447080137 23557571 272 18130789997595855102 23558518 356 17972608679698149354 23559900 14 17749106682075805234 23598288 3 18125428714263391519 312423 11 18191879933140358382 352729 6 17693931899966172805 5283173 99 17823406107603483541 532947 4 18052253183045932992 70251023 43 18197231260174595334 7164475 11 18266176124177841294 7495541 125 18189905395082845955 9709674 26 17837767825005364542 > 448.42 8.8 3.55 1.18 2.7 3.58 0 -5.69 0.87 -1.01 -0.52 0.51 0.05 -0.55 > 994.608 > 236.3 > 2 5 10 $$$$