22588034 -OEChem-05092410433D 63 67 0 0 0 0 0 0 0999 V2000 -6.8568 4.4459 -0.1437 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.3100 -2.9674 -0.2797 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 1.1980 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6384 -0.5344 0.1255 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1057 0.7648 -0.6379 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -0.7682 0.9490 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 0.9857 0.1006 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 -1.7404 0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 0.9183 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4624 -1.0500 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2808 1.2804 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9371 -0.6877 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -0.8789 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4034 -0.4297 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5121 1.1082 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 0.0870 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -0.3992 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 0.5196 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 0.0898 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.7498 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -1.2908 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 -2.1903 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 0.5157 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1687 -0.8281 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 1.5336 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 -1.3821 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 2.0175 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3622 2.0365 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 -1.6412 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -1.6600 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 3.0006 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 3.0196 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3686 -2.1763 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -2.1952 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 3.5017 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0751 -2.4534 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4149 1.4418 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 1.3142 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3800 -2.1427 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1175 -0.6561 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6259 0.8867 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3653 2.3732 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5057 -1.0506 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3239 -1.2078 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 -0.4327 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -1.9665 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 0.6497 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -0.9225 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6387 2.1953 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9192 0.6701 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1170 0.7610 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -1.6476 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 1.5877 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -2.4985 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 -3.2607 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1628 1.6381 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 1.6720 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -1.4316 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 -1.4650 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9105 3.3761 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6869 3.4100 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8203 -2.3774 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0458 -2.4109 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 52 1 0 0 0 0 7 19 1 0 0 0 0 7 23 2 0 0 0 0 8 21 1 0 0 0 0 8 24 2 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 56 1 0 0 0 0 28 32 2 0 0 0 0 28 57 1 0 0 0 0 29 33 1 0 0 0 0 29 58 1 0 0 0 0 30 34 2 0 0 0 0 30 59 1 0 0 0 0 31 35 2 0 0 0 0 31 60 1 0 0 0 0 32 35 1 0 0 0 0 32 61 1 0 0 0 0 33 36 2 0 0 0 0 33 62 1 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 M END > 22588034 > 1 > 1 18 21 10 5 6 22 20 2 19 17 4 15 3 11 16 9 13 12 23 7 14 8 > 46 1 -0.19 10 0.27 11 0.27 12 0.27 13 0.27 14 0.3 15 0.27 16 0.54 17 0.09 18 -0.15 19 0.31 2 -0.19 20 -0.15 21 0.31 22 -0.15 23 0.31 24 0.31 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 36 0.19 4 -0.81 5 -0.81 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.62 8 -0.62 9 0.27 > 8.2 > 11 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 acceptor 1 8 acceptor 6 17 18 19 20 21 22 rings 6 25 27 28 31 32 35 rings 6 26 29 30 33 34 36 rings 6 4 5 9 10 11 12 rings 6 7 8 19 21 23 24 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0158AA8200000001 > 102.7043 > 55.867 > 10 15 17895761690298058481 10050765 1 18266737987747675579 10076449 9 18131073766433346274 10190206 1 17894346692269535219 10669705 176 18341610395691726934 11007060 377 18187650232072001938 11061554 47 18272929463037240344 11135926 11 16153428320810973818 11315181 36 17676204688866804699 12082328 90 18410290303041897510 12089408 11 18186519892155372690 12539745 222 17846503656317531915 14118638 360 18334005082062821378 14394314 77 18261112929236000828 14512766 119 18264488373961691644 15347591 1 18265894661733254299 15399244 5 18410844466098860504 15439362 3 17838336277566356861 15461852 350 18413106173626468198 15554971 5 18114175325266285594 1577012 14 18187079517192255418 16989713 51 17845923143594153375 17686467 74 18114741641571967329 20609170 92 17988644052378800079 21033648 144 18193831553779439597 21236236 1 18410007724675056523 21267235 1 18412263973210164906 21792961 116 17561083579212294066 21927370 108 17967822682720214497 232437 2 18273217517893077438 24771293 8 17967816038152580820 249057 25 17676496072143014207 2747138 104 18337669845208643259 335507 130 18343301509601090774 395649 100 18333730226442538079 4073 2 18334858260410479283 44280117 145 18412263973347042519 5080951 261 16414611874940442543 5104073 3 18337097965743744699 58083652 198 15574719131669069404 5937810 71 18411702063176905792 > 695.54 34.02 3.69 1.08 99.45 2.86 -0.09 4.38 -5.85 -12.72 -0.28 -0.95 0.04 0.03 > 1529.245 > 377.9 > 2 5 10 $$$$