53316312 -OEChem-04262420503D 45 48 0 0 0 0 0 0 0999 V2000 7.9827 0.3780 -0.3908 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8583 0.5549 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 3.0017 -0.8122 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 3.0115 1.4746 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8691 -2.2292 -0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 -0.5997 0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 -1.8319 0.1229 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 1.6003 0.1313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 -0.4959 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 0.3000 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -1.7741 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.2413 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 1.6987 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 -0.3693 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 -0.3501 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1764 -3.0347 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 2.2612 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4947 0.4103 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -1.8137 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 0.7761 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 -1.2298 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 2.6362 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 -0.1800 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5163 -2.4381 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 -1.6626 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 1.0224 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2205 -0.9835 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6691 0.1426 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2276 0.9575 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 -2.6960 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -3.7622 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 -3.0283 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -3.5445 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 3.3423 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 1.4369 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -2.2151 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 1.4665 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 -2.1079 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 -3.4564 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 1.8960 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 -1.6669 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 3.6325 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4737 1.6197 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3955 0.0935 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1663 1.5154 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 22 1 0 0 0 0 3 42 1 0 0 0 0 4 22 2 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 26 1 0 0 0 0 20 37 1 0 0 0 0 21 27 2 0 0 0 0 21 38 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 26 28 2 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 53316312 > 0.8 > 1 > 37 1 -0.19 10 0.49 11 -0.04 13 0.01 15 0.1 16 0.14 17 0.02 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.71 23 0.09 24 -0.14 25 0.54 26 -0.15 27 -0.15 28 0.19 29 0.28 3 -0.65 30 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 5 -0.57 6 -0.15 7 -0.5 8 -0.62 9 0.01 > 3.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 3 4 22 anion 3 6 8 10 cation 5 6 7 9 10 11 rings 6 14 18 19 23 24 25 rings 6 15 20 21 26 27 28 rings 6 8 9 10 12 13 17 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 8 > 032D8AD800000001 > 186.8631 > 55.987 > 10050765 1 18194966227866909746 10411042 1 18123470742248771267 10595046 47 18408042914528526178 10906281 52 18339379499315222043 1100329 8 18338517555202797315 11135609 187 18042690675249371756 11135926 11 18337106779137922143 11315181 36 18131074860932380555 11524674 6 16486974015838906823 11578080 2 17170097158824099151 11963148 33 18342450469942503078 12107183 9 17686615750228201530 12166972 35 17894632582541016076 12236239 1 18040151816800582394 12788726 201 18412260601866183171 12838862 33 18338498778006777121 13140716 1 18339928233417276963 13533116 47 17095793340388642922 13631057 29 18413387640007936913 13862211 1 18411699919587304970 13914758 101 16805597028429348900 14068700 675 18341894133900359741 14394314 77 18410859854091495025 14765038 42 18057618568694598889 14790565 3 18409452500471047312 15131766 46 16083081713401240606 15183329 4 18334853922176459734 15196674 1 18410291457992324475 16087824 20 18339361843834225033 17492 89 18267303128345557194 18336668 15 18114184167981397733 18681886 176 18339073895101167522 20511986 3 18187353346931967486 20775438 99 16545485884817297847 21033648 29 12829782894318569252 21236236 1 18411984628726896776 21267235 1 18339365283611964075 21792961 116 18259700099849067283 22311459 1 18412262818238138321 23402539 116 18412260657563893310 23522609 53 18122938479298817713 23559900 14 18341604979580263425 283562 15 18411140216729237179 3004659 81 18260265274642767326 335352 9 18411696591741622101 34797466 226 17489313005935297428 350125 39 18410573981046829752 4073 2 17604435223248200858 4258327 124 16734129988516314206 4325135 7 18408324376446404820 4340502 62 16298107570952275282 504579 68 18113632183722879646 5486654 2 18411699889385325343 59755656 215 18341612585951098054 7226269 152 18408885135760906651 7237137 82 18334858307364715916 > 551.11 15.95 3.08 0.82 16.05 0.49 -0.02 -1.27 -3.57 -3.23 0.39 -0.21 0.32 -0.7 > 1230.777 > 293.8 > 2 5 10 $$$$