6838705 -OEChem-05112403013D 51 54 0 0 0 0 0 0 0999 V2000 6.1780 -0.4939 -0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 2.3040 -0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 0.5104 0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 1.7533 0.1621 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 -1.6615 0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -3.7500 0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 -3.1444 0.3657 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 0.4471 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 -0.3652 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 1.7177 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -0.2727 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 0.2316 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -1.7462 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 0.3651 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 2.9872 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 -2.3694 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5562 1.2710 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 -1.0924 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9189 0.9962 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3570 -0.3230 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 -1.3671 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 -0.3946 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 1.8180 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8908 2.1302 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 0.2220 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8109 -0.6419 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 2.4684 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -2.5186 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 1.7137 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 -0.7949 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 2.5768 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 3.5098 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 3.0010 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 3.7042 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2389 2.3067 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 -1.9470 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7573 -2.4002 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 -1.2849 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 2.2339 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3871 3.0983 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4599 2.1569 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5817 2.0394 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2333 -0.1771 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9841 -1.7206 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3578 -0.2948 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 3.5113 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -4.1794 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 -4.3272 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8504 -1.4609 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5325 -1.3117 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6979 0.1149 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 30 1 0 0 0 0 2 29 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 28 3 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 3 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 28 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 29 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 6838705 > 0.8 > 2 4 1 3 > 37 1 -0.36 10 -0.04 12 0.1 13 0.06 15 0.14 16 0.27 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.09 26 0.14 27 -0.14 28 0.49 29 0.54 3 -0.15 30 0.28 31 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.5 46 0.15 47 0.4 48 0.4 5 -0.62 6 -0.9 7 -0.56 8 0.01 9 0.49 > 2.4 > 11 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 cation 1 6 donor 1 7 acceptor 3 3 5 9 cation 5 3 4 8 9 10 rings 6 12 17 18 19 20 21 rings 6 14 22 23 25 27 29 rings 6 5 8 9 11 13 16 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 7 > 006859B100000002 > 217.5219 > 55.928 > 10050765 1 18121779435091882737 10411042 1 17905324031941998338 10595046 47 18412542107419412633 10693767 8 18130788911043541654 10835480 77 18334569102422844365 10906281 52 18260844699610948233 1100329 8 18267865158436602584 11135609 187 18411136978134362184 11135926 11 18410284779856438111 11578080 2 13408230459479694548 11719270 70 18411411808743573946 12107183 9 17765156069055193017 12236239 1 17989208148719190737 12788726 201 17489308521794177825 12838862 33 18338780317497999416 13402501 40 18409166636175066081 1361 2 18408040727794327152 14394314 77 18341056225264239529 14790565 3 18337955704877463893 15064981 113 16915365604248910669 15183329 4 18409444774553128977 15196674 1 18411136969549221289 15927050 60 17766836504605271820 16993438 75 18043255845664313163 18681886 176 18340762723687289001 19611394 137 17896895438033064123 20028762 73 18273215275160526430 20554085 129 18059561547521896064 21267235 1 18341337737997960173 21279426 13 18412266150916449852 21344244 181 17775016678095800406 21521721 280 18341618165192821569 23559900 14 18340482382439863937 23569917 315 18341901787532653134 23576562 1 17970645188575883196 24771293 8 17985246703014659072 255183 451 17984144756346278054 3004659 81 18334857221233874704 3178227 256 18337401547148833345 335352 9 18410295813970104950 350125 39 18409165476686766524 4073 2 18114466751255024899 4093350 32 17346881144037945316 484989 97 18338244880693424930 504579 68 18201706367906004349 5104073 3 18334017151816955819 5486654 2 18411703226675037212 59755656 215 18409170987219725134 6138700 20 18411703166677071566 > 580.74 17.66 3.36 0.7 15 1.06 -0.1 -3.64 -3.87 -2.23 0.39 -0.39 0.06 -0.05 > 1288.314 > 309.5 > 2 5 10 $$$$