6539046 -OEChem-04162400283D 38 40 0 0 0 0 0 0 0999 V2000 -5.7869 -0.5186 -0.2552 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 2.7260 -0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8755 -1.9126 -0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5444 -0.0559 0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 1.7380 -0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 0.8299 0.5827 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1635 0.4761 -1.5925 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2498 0.3755 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -0.4233 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 0.4524 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0267 -0.0102 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 1.7814 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 -1.7520 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 0.5141 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 0.0451 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -1.4376 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 -0.1226 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 -2.1859 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 1.2423 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 -0.5376 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.2960 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7515 0.9256 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 -0.8543 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 2.5257 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 1.8200 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -2.4867 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 0.7313 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -1.5836 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -1.7436 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -2.1203 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 -3.2261 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 2.0625 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 -1.1024 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -1.6597 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 1.5126 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 -1.6643 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 0.0179 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7729 1.2865 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 12 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 23 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 6539046 > 0.6 > 8 14 11 10 1 12 4 17 3 13 2 6 5 15 18 16 7 9 > 35 1 1.45 10 0.12 11 -0.04 12 0.62 13 -0.15 14 0.1 15 -0.15 16 0.14 17 -0.01 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.37 25 0.4 26 0.15 27 0.15 3 -0.65 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.42 38 0.42 4 -0.65 5 -0.55 6 -0.6 7 -0.98 8 -0.01 9 0.03 > 3.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 5 5 8 9 10 12 rings 6 14 17 19 20 22 23 rings 6 9 10 13 15 18 21 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 8 > 0063C72600000008 > 72.5246 > 50.853 > 10299344 5 18343305886209876755 10366900 7 17022902337267976129 10595046 47 18341615944536453992 10693767 8 18337669699275174162 10763959 59 17748544840060364493 11089746 13 12107791834296063586 11524674 6 15626222434073792167 12107183 9 17693384338727612387 12166972 35 18408606980578086165 12236239 1 18272654540850807073 12730499 353 17603588529957924242 13167823 11 18343303656551962402 13533116 47 18342458170791490136 13668630 136 18201723937900086014 13862211 1 18335139740182972738 14170010 4 18335701663544219008 14251752 14 18341609279390730261 14251764 18 18344146986660897402 14341114 176 18409735075217881043 14576447 43 18411700976713287962 14863182 85 16773805775167484182 15048467 5 10809346650365215206 15183329 4 18408881811477143197 15475509 35 15195018077227240524 17834072 33 18411418423378058563 17844677 252 18335425660202947229 17857418 61 18273214192348446659 18222031 100 18409725136874587536 18681886 176 18272081721310479154 200 152 18343584031626681384 20028762 73 18343581811619979310 20612939 158 18333455356803833876 20645477 70 18335421244981783098 21033648 29 17240474831890760885 21267235 1 18341058449186061466 21641784 216 17532675459554283676 22061861 79 18259980466291445927 221357 26 18259981557076235876 22224240 67 10231747869504707612 23035841 295 18202285810407383963 23081809 10 17846780737072881201 23402539 116 18272652307520729464 23522609 53 17915207760785688073 23559900 14 18339074999166452953 23569943 247 17980207388022308522 29717793 49 18201721738697306788 3004659 81 18410854361022878378 3411729 13 16127512939224133768 3472631 163 11819289844945471922 34797466 226 14851901235251508954 351380 3 18201717344919492966 4073 2 17968946412540081402 439807 62 18269271426142454871 46194498 28 17603307076830408380 465052 167 18273500078541550302 5104073 3 17703512185708682627 542803 24 12035449436992675691 559249 180 18272369716163381395 59755656 215 17821726109127523115 59755656 520 17603865628695724371 7495541 125 17346876779760420137 > 444.63 16.54 1.99 0.96 10.54 0.27 0.04 -5.46 3.36 -1.87 0.06 0.92 0.03 -0.98 > 962.801 > 244.3 > 2 5 10 $$$$