69928706 -OEChem-05062404043D 50 53 0 1 0 0 0 0 0999 V2000 -8.1169 -0.9111 0.0300 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 2.8141 -0.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 0.1388 0.3281 N 0 0 2 0 0 0 0 0 0 0 0 0 3.7373 -0.1456 0.1458 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1624 1.4104 -0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 -0.9039 0.2183 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -0.7369 -0.7072 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6098 -1.2548 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 0.8054 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6853 1.2747 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 -1.9501 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 -0.3233 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 0.6472 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5049 0.7582 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 -1.5810 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 0.5740 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 -0.6827 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -1.7592 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 1.7105 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 0.1013 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0559 -0.1658 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 2.5205 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 -0.0618 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 -0.5216 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1491 -0.3139 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0783 -0.7737 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7996 -0.6699 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8501 -0.1610 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -1.9465 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 -1.8127 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 0.3241 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 1.6885 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5581 1.8880 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 1.9198 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1323 -2.5102 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -1.6533 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3524 -2.6351 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6394 -0.1607 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2818 1.3423 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 1.1699 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 1.7366 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -2.4429 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -2.7464 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 2.5944 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 2.3191 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 3.4756 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 0.2152 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1539 -0.6047 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7111 -0.2328 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5852 -1.0504 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 19 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 11 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 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 M END > 69928706 > 0.8 > 1 3 2 4 > 33 1 -0.19 10 0.27 12 0.1 13 0.27 14 -0.15 15 -0.15 16 0.09 17 0.18 18 -0.15 19 0.54 2 -0.57 20 0.42 21 0.09 22 0.3 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.81 4 -0.84 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 6 -0.63 7 0.27 8 0.37 9 0.37 > 3.2 > 7 1 2 acceptor 1 3 cation 1 4 cation 6 12 14 15 16 17 18 rings 6 21 23 24 25 26 27 rings 6 3 4 7 8 9 10 rings 6 5 6 16 17 19 20 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042B070200000001 > 91.0892 > 35.554 > 10 15 18114176484717590616 10050765 1 18120089477098135171 10299344 5 17418375800437940438 10591671 39 17967253087576777558 10670039 82 18041564629455448860 11315181 36 16660366987376647261 11524674 6 15482667996437459295 11719270 70 16588297276919740106 11963148 33 18186798110429795555 12166972 35 18272936024887360360 12236239 1 17917993884732182107 12403259 415 18343292657330940128 12516196 113 18410854373928918241 12616971 3 13901895726868792208 12838862 33 18262500572970561795 12916748 109 18335140874096172922 13140716 1 18119250812278173689 13533116 47 17846218831049973858 13617811 41 18040440992885536612 13782708 43 18271525295681723838 13862211 1 18335135379978738363 14123256 10 18260546727422019974 14251764 18 17632578257730450302 14251764 46 18408323297766132634 14840074 17 18343577456327267631 14849402 71 17702945975353539512 14933364 13 18202566167901144576 15131766 46 14977673399436639824 15183329 4 16988849380129943298 15461852 350 13118294671741269027 15716309 27 17847061082140864279 15849732 13 18341894117136858687 16087824 20 18191303785728935149 18335252 98 18341896286427476718 2026 5 17984990298316365726 21150785 3 16805605875834885126 21236236 1 18410575042188646881 21267235 1 18409171013189664007 21521721 280 18272652380904283122 21641784 216 17749965361828255245 21781051 124 17823155551553323026 21792961 116 17676200239417757871 22122407 14 14490767723719524054 221357 26 18343301453734893096 22224240 67 18343017817566940290 23035841 295 17632577149850635471 23516275 137 16701201731908840943 23522609 53 17915206639440579512 23536379 177 16917071053086231714 23559900 14 18336824311506704080 23569914 152 17115483170510618199 23569943 247 18127136268844405762 2747138 104 18334303093000608361 283562 15 18262235513058546641 3004659 81 17603587447457243325 335352 9 18335137631237849431 3383291 50 18186805811395087555 34797466 226 18060143150565749580 4325135 7 18202281420096063716 5104073 3 18263076609246320640 54039377 194 18058160813085953295 5486654 2 18113338621817141242 59682541 35 18336265742388146624 59755656 215 18260830375926930802 59755656 520 15195278734001958637 9663363 56 18334289882029332349 9862886 166 16877667881136464331 9996256 80 18272931605254755258 > 522.58 21.1 1.97 0.99 5.17 0.88 0.02 -5.36 -0.96 0.62 -0.35 -0.54 -0.09 0.92 > 1136.272 > 286.4 > 2 5 10 $$$$