58382085 -OEChem-03282409003D 32 35 0 0 0 0 0 0 0999 V2000 -3.7099 2.2720 -1.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 -0.7877 -0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 1.5928 0.4996 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 -2.1894 -0.8611 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 1.7401 0.9607 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0955 -0.6179 0.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 -0.2041 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 -0.1063 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -1.0933 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 1.1066 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -1.9725 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -0.9319 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 1.0802 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6788 -0.3814 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4145 0.6975 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0882 0.1587 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -1.8657 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 0.2689 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 -1.6649 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 1.3881 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6924 1.5103 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 -2.6324 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 1.5237 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -1.2426 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 2.4683 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4725 0.9120 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 0.8955 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5191 -2.7293 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9312 -2.3640 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8037 1.5961 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2391 0.6419 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1074 2.4099 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 11 2 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 6 18 2 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 58382085 > 0.6 > 1 7 13 4 15 2 3 11 8 6 14 12 5 9 10 > 29 1 -0.57 10 -0.03 11 0.04 12 0.05 13 0.47 14 -0.15 15 -0.3 16 -0.15 17 -0.15 18 0.4 19 0.16 2 0.38 20 0.42 21 0.06 22 0.15 23 0.06 24 0.15 25 0.27 26 0.15 27 0.15 28 0.15 29 0.15 3 0.03 4 -0.57 5 -0.58 6 -0.62 7 -0.24 8 -0.08 9 0.17 > 2 > 10 1 1 acceptor 1 3 cation 1 3 donor 1 5 acceptor 1 6 acceptor 3 2 4 11 cation 5 2 4 7 9 11 rings 5 3 8 10 14 15 rings 6 2 5 7 8 10 13 rings 6 6 12 16 17 18 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 037AD70500000001 > 51.0668 > 50.961 > 10319926 262 18187639211407706698 10608611 8 18410293610092647627 10646746 165 18260831487990546878 11471102 20 18131353003468123822 11543360 7 12967131648670617594 11595378 159 16660637410885787837 12077114 3 18335983146604397115 12236239 1 15430036586666001731 12403259 118 18189893287374593100 12403259 226 17983011451429870451 12403259 415 18272370931417788304 12596602 18 15502668112941721181 12730499 353 18341336608980944871 13402501 40 18410290298699729917 13464514 151 18340205168049027025 13675066 3 18340771558767176562 14178342 30 17530692026007784963 15196674 1 18341895220737484586 15219456 202 18411423907877462603 15375358 24 18410856546971282463 1601671 61 18408887334863465356 17980427 23 17895199951915480535 1813 80 14056998278886020866 18186145 218 17703235125847581562 18915476 22 18059867112363995239 19784866 9 18334853901377116594 19862831 5 16056875845025538775 200 152 16917351424287742585 20645477 56 18333735689508803419 20645477 70 17846221003596544398 21033648 29 18270954751877788600 21279426 13 18339366254105592718 21709351 56 18272650190048767572 221357 26 18059287661341492013 22289505 5 18201435814182060532 231179 274 18413390938600946326 23402539 116 18259981599951899743 23402655 69 17988640774806867421 23493267 7 18260543441750823138 23557571 272 18261402169375860811 23559900 14 18261681359440961494 25 1 18343861099982809398 335352 9 18343584023928264598 350125 39 17842279447521088251 3545911 37 18410015416518436877 4072396 5 18272076159844944754 495365 180 18059560374072715979 5104073 3 18260835847883824931 633830 44 18188204407634168038 7808743 9 18040715844696044573 > 401.4 11.26 2.23 1 0.52 0.14 0.03 -5.88 -0.53 1.11 -0.13 0.31 0.07 1.96 > 912.033 > 209.3 > 2 5 10 $$$$