867021 -OEChem-05112407023D 42 45 0 0 0 0 0 0 0999 V2000 -1.2075 1.2409 -2.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 0.8486 0.1747 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 -0.6093 -1.7372 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 0.3434 0.8538 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 2.1900 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 2.0962 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 0.9897 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 0.7066 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 -1.3091 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 -0.8150 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 3.4301 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 0.5548 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 -0.7158 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 3.2451 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 4.5789 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 4.4865 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 -2.4720 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 -1.5065 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -1.5651 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 -1.1692 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -3.1525 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8772 -2.6701 1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -2.8864 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1399 -2.4906 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -3.3491 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.0478 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.3285 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 0.0252 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 3.5145 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 3.2243 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 -0.9587 -2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 5.5455 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 5.3814 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 -2.8522 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -1.1441 2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -1.2161 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -0.5102 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 -4.0575 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -3.2006 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 -3.5551 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -2.8512 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 -4.3780 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 28 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 14 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 867021 > 0.8 > 1 20 12 17 5 10 8 21 11 19 15 18 7 14 3 4 6 9 2 16 13 > 40 1 -0.57 10 0.18 11 -0.15 12 0.63 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.4 29 0.15 3 -0.55 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 5 0.09 6 0.1 7 0.36 8 0.51 9 0.12 > 4 > 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 13 19 20 23 24 25 rings 6 3 4 7 9 10 12 rings 6 5 6 11 14 15 16 rings 6 9 10 17 18 21 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 000D3ACD00000001 > 87.1195 > 45.702 > 10064457 181 16681197543886077073 107951 10 17332535574874327132 10928967 22 18413116047794322486 114674 6 17972599058966294306 12107183 9 18270701817723443387 12156800 1 15879346313650155114 12363563 72 18340477894420403638 12553582 1 18341333383259876702 12788726 201 18191879919933157730 13533116 47 18049453831612328235 13583140 156 17480023438334564171 13785724 45 18270700726338084327 138480 1 14880317696495684010 14251757 5 17980773632071940780 14659021 117 18050262797001826922 14844126 61 18120932798538346306 14863182 85 17541390475682051093 14866123 147 18051694343934863721 15422964 175 18339634646132001664 15927050 60 17042322212982428792 16719943 64 17114667316067142610 17809404 112 18120905409584776650 17859628 97 16754092334576671354 19930381 70 18266176330120091491 20775530 9 18260834799632495322 21133410 230 16612285094532926435 21133410 38 16973109037792417963 21133410 58 18197190724964782071 21133410 62 15960576545222096694 21133665 82 16615612148363707598 21285901 2 17317298925379288327 21475661 188 11599192901310620779 22440779 20 17314537918764809761 22849339 104 17765173678215222310 23728640 28 17835518215698807848 23845131 108 16612506658942266273 3117164 225 18267886002762366219 3383291 50 17907291057742137355 3737641 26 18340499940729834726 463206 1 18262240026943100562 508706 21 17768816368739003254 5265222 85 16681774161121675902 5309563 4 18340204206182327758 613672 6 18267563797957074826 7097593 13 18128267881246532529 86090 222 17243309502085900683 > 493.68 8.29 6.2 1.59 3.13 5.74 -0.52 -12.89 0.58 0.99 1.39 -0.73 -0.64 1.03 > 1092.586 > 262 > 2 5 10 $$$$