59913647 -OEChem-04192420443D 57 60 0 0 0 0 0 0 0999 V2000 -5.6208 -1.3485 1.2297 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 1.5420 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0939 -0.2648 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1625 0.0506 -0.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 -3.7276 -0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -0.0017 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0407 0.7148 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5894 -1.5150 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2418 1.2045 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8062 -0.9476 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 0.5186 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2868 1.7808 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 -2.6134 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 1.4647 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 -0.6875 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 0.7935 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 -0.3170 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 0.1789 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 -0.1378 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 -0.7516 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1996 -1.2087 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 1.1066 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 -0.7635 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 1.9670 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9350 -0.4441 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4965 0.2436 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2588 -0.3498 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4174 1.0535 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 3.4465 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1498 0.4586 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7367 1.1520 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 -2.5979 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7389 1.1488 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9995 0.2256 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1013 -1.7928 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6487 -1.4081 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 1.9794 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 -1.8995 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6712 1.3357 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3846 2.3419 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0322 2.4971 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0476 -2.3550 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4494 -2.8090 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8911 -3.5474 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 2.4092 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 -1.4431 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 1.8479 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 -1.7983 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8012 -1.1941 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4824 1.5007 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5883 -0.8883 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1053 1.5997 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 3.9485 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 3.7429 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 3.8076 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1790 0.5454 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4438 1.7761 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 23 2 0 0 0 0 4 26 1 0 0 0 0 5 32 3 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 15 2 0 0 0 0 10 38 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 2 3 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 49 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 59913647 > 0.8 > 3 10 11 2 12 14 13 9 1 6 4 8 5 7 > 41 1 -0.08 10 -0.15 11 0.03 14 -0.15 15 -0.15 16 -0.18 18 0.08 19 -0.15 2 -0.15 20 -0.15 21 0.11 22 -0.15 23 0.33 24 -0.06 25 0.04 26 0.23 27 -0.15 28 -0.15 29 0.14 3 -0.84 30 -0.15 31 -0.15 32 0.49 37 0.15 38 0.15 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 6 0.1 7 0.37 8 0.37 9 -0.15 > 6.2 > 8 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 1 4 23 25 26 rings 6 2 17 18 20 22 24 rings 6 25 26 27 28 30 31 rings 6 6 9 10 11 14 15 rings > 32 > 0 > 0 > 1 > 1 > 0 > 1 > 1 > 039235AF00000003 > 100.1996 > 40.669 > 10050765 1 18123190095561652738 10076449 9 18412263939420281493 10391435 84 18338793520395792002 10674148 151 17894628179877764840 11135926 11 18334002900493787007 11211813 89 18410856572846873689 11315181 36 17489309723973544011 11672396 167 18263923234381973058 12089408 11 16845574214331212106 12104220 1 18131919248221066257 12643181 29 18410572915968916739 12741549 16 16630522912919825608 12758862 11 18273208733619230569 12758862 56 18335697277665081920 12838862 33 18339911667296061559 13811026 1 18342740676169753996 14117953 113 18412547612828988997 14251764 18 17917715699753187240 14251764 46 18410575088958052705 15064986 266 18342464690420229804 15065858 18 18335136496712277303 15247644 1 16057160609841646198 15347591 1 18120658190939722805 15510794 2 18334297582236112635 15849732 13 18186239537611167173 16087824 20 18338235969486014261 18603816 31 17346586513349866327 19315958 150 18411142432990715374 19841028 212 17385999517228867722 20105231 36 18113341916531817771 21267235 1 18408044009017628176 21772524 286 14997107075123283375 21792934 111 18343858926919814320 21792961 116 18260827064944495317 232437 2 18413389843695567703 23559900 14 18269548498049342608 249057 3 18334576866800367477 3092352 35 15140962863541776697 335352 9 18412259562990499333 4017518 198 17489872656773971143 4073 2 18261394520471974538 439807 62 18413671301829727232 45270241 37 18114470037653644492 5283156 175 18334296453308072790 58083652 198 17346318240675336353 59521270 166 18261954059593362053 6009941 240 17894915152850535611 6081469 158 18261391122857126012 6691757 9 16343712071173898031 > 641.58 34.02 2.62 0.89 25.35 0.63 0 0.4 1.26 0.73 -0.08 -0.94 -0.01 1 > 1377.928 > 356 > 2 5 10 $$$$