25161801 -OEChem-03292407493D 56 58 0 0 0 0 0 0 0999 V2000 -9.5733 1.1614 -0.8831 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.5188 -0.7925 -1.0166 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 1.8436 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 -1.1622 1.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7059 -0.5725 0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 1.5031 0.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 1.2456 -0.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 -0.3237 -0.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 0.1900 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 2.3340 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 0.3402 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 2.5287 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 1.3473 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 1.0184 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 -0.3321 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 0.9405 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 -0.1955 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8618 -0.6270 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0744 -0.7460 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 -0.7001 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1813 -0.0878 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 -1.5752 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3052 -1.5720 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2059 0.2145 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3395 -0.4967 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8594 -1.9839 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1786 -1.4447 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6988 -1.5292 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5997 0.2573 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3461 -0.6147 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3154 -0.1686 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 -0.3573 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 -0.4223 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 3.3223 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 1.8745 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 0.7729 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 -0.6452 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5822 3.1034 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 3.0981 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9752 2.3124 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 0.6599 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 -1.1298 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 -0.4612 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 1.6489 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9319 -0.0406 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 -0.8633 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5478 0.6365 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4686 -2.0054 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 -2.2948 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 0.9341 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5861 -0.0808 -2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5129 -2.7222 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2751 -2.2114 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0657 1.0054 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0798 -1.7640 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7449 -0.4209 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 14 2 0 0 0 0 4 19 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 45 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 31 56 1 0 0 0 0 M END > 25161801 > 1 > 1 24 40 18 7 26 29 15 36 12 10 35 20 34 17 22 25 19 21 14 30 13 31 39 28 41 33 42 32 9 11 5 4 27 37 8 23 38 16 6 3 2 > 43 1 -0.34 10 0.27 11 0.3 12 0.3 13 0.41 14 0.57 15 0.36 16 -0.29 17 -0.18 18 0.03 19 0.54 2 -0.34 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.96 4 -0.57 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.81 7 -0.66 8 -0.73 9 0.27 > 11.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 6 18 21 22 25 26 27 rings 6 20 23 24 28 29 30 rings 6 6 7 9 10 11 12 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 017FF04900000001 > 83.2795 > 40.597 > 10209105 3 18339922607110728810 10299344 5 16660359294467604736 10666366 153 18409446981528015788 10674148 151 17458058291855222336 10883706 142 12175622871878377996 11374522 81 18341892970586130637 11408170 108 17489311858387791382 11443803 9 13973964302974592285 11456790 92 16558757835729006507 11534866 41 17632302251302669750 11638347 137 17632578274836336635 12013929 2 18410573972271824001 12144603 126 15357695284099486303 12539745 222 18059860528131820481 12592606 108 18411136969580954314 12758862 56 18334571382153452840 12838863 1 17275101752354352857 13422730 43 13183021817609526583 13673619 4 18343581833743350504 13740195 50 12175614088527560413 14040221 8 17749111058447085453 14117953 113 18410294726441344422 14216079 64 18272089388470465906 14251764 46 17458064859102667615 14347424 109 17060053792448334768 15065858 18 18412258471915844633 15247644 1 17489870436033337902 15289351 153 18201995504788236457 15419008 145 15984831406293033234 15773216 30 16370994149829554490 15890870 6 18113620080184260354 16728433 110 18411980279185879916 16992787 43 12829204468690488644 1754911 235 14923946752157703894 1818759 1 18186525410165150306 19302320 297 11095873875175671522 20105231 36 18261112989043562538 20156587 128 16081363009239112226 21150785 3 15864070979948636828 21267235 1 18412545406123282912 21591340 7 15339116844825633798 21895431 317 17560802091783848502 232437 2 18409448090141131583 23569917 315 18264210395737452907 246663 6 18411984655271965530 28498 318 18409445899127568385 335352 9 17821725053330238431 3525247 94 16343698842151828791 395649 100 10735862964425443417 3991529 128 16588021274891998157 4107672 100 17531240613511284996 4353968 344 18131064919233557861 437795 160 13542456588071709045 439807 62 18260831484830002162 5028188 123 12540697042607294787 5381727 24 14045742616600554132 5470011 282 17676211278306531358 5719381 82 18408318862378680242 57303763 176 18130227044213279913 57303763 39 13407090215168437201 57828716 8 16845285043242931191 5937810 71 11098116861300032487 59682541 35 11455889183175577397 6081469 158 17775565342771294704 6201320 215 17489316218671439633 6394761 36 18408039628430294865 9663363 56 18341891897313765672 > 590.87 40.07 1.96 1.28 0.17 0.74 -0.03 -21.65 -9.53 2.2 0.52 0.76 -0.17 2 > 1244.612 > 331 > 2 5 10 $$$$