10778138 -OEChem-03282416233D 33 35 0 1 0 0 0 0 0999 V2000 1.8981 -0.4753 0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 2.5600 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 -2.0274 1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 -0.1668 0.1381 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 1.2104 -1.6623 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 -1.7282 -0.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 1.4371 0.8543 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2333 0.6669 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6477 -1.4186 -0.7865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 0.4884 -1.0077 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5642 1.3639 -0.5292 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9234 0.5071 0.5653 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1320 -0.2013 0.2854 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9023 -1.4938 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 0.2879 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -1.3804 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -0.6946 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 -0.4740 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3285 1.5388 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 -0.2602 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 1.6519 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 1.0930 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 0.4722 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8239 -1.3227 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -2.2374 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 1.9074 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 1.7326 -2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 3.0653 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 -1.9660 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 -2.8529 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 2.4409 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 -2.2713 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6415 -1.2359 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 18 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 19 31 1 0 0 0 0 M END > 10778138 > 0.6 > 3 15 11 2 14 7 5 1 13 12 4 8 16 9 6 10 > 27 1 -0.56 10 0.27 11 0.28 12 0.54 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.68 26 0.36 27 0.36 28 0.4 29 0.15 3 -0.68 30 0.4 31 0.15 32 0.4 33 0.4 4 0.05 5 -0.99 6 -0.57 7 -0.57 8 -0.62 9 -0.9 > 3 > 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 cation 1 5 donor 1 9 cation 1 9 donor 3 4 6 16 cation 3 4 7 15 cation 3 7 8 19 cation 5 1 10 11 12 13 rings 5 4 6 15 16 17 rings 6 7 8 15 17 18 19 rings > 19 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 00A4761A00000003 > 38.8387 > 76.735 > 10062212 137 18343578521648032935 11578080 2 18119780622069688904 12236239 1 18409449176683324890 12670545 47 14851890287300321495 12916754 54 18260824917265642503 13533116 47 18260266378201852155 13538477 17 18339078310375273743 13581323 91 17917706902895234858 13675066 3 17632008672021064034 13760787 5 18260269646592310149 13862211 1 18059284475008482791 14144814 61 18341898497475888537 15442244 35 18411981334518603216 15775835 57 18261966218350501108 16752209 62 18201715163503289959 16945 1 18202007646222626487 17492 89 18342739649699788527 17804303 29 18131630058607092922 17862501 102 18342170051431677267 1813 80 17824264796378760118 18186145 218 17385437730836503491 19422 9 18334297565024295962 20279233 1 15985103002818588190 20559304 39 18412260657843117264 20612939 158 17822296795007745062 20645476 183 18337680835349243959 20645477 70 17603581932977853954 2255824 54 18040718074021175058 23402539 116 17917700276251353173 23463225 33 18411702054016791246 23557571 272 16774080686779999019 23559900 14 17561092384602229988 23598291 2 18334860489287041180 2748010 2 17554313006353375275 2838139 119 17678446473513504445 296302 2 11600001055125211091 312423 11 18409738382347993275 3286 77 18412255151394545341 474 4 17825674623319569556 5104073 3 18343021103522617651 573450 72 18271522009693749123 633830 44 17313106324048938529 7364860 26 18270395113713371784 74978 22 18340771545402220164 77492 1 18335423460636106361 9709674 26 18202009845077512671 9981440 41 17616245223307203160 > 343.52 8.58 2.03 1.08 1.45 0.25 0.08 -1.79 0.15 -0.68 -0.05 -0.78 0.01 -1.87 > 745.744 > 184.3 > 2 5 10 $$$$