71627302 -OEChem-03282412483D 40 43 0 0 0 0 0 0 0999 V2000 0.6420 2.1640 -0.0271 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8777 2.3009 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 2.5602 -0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -2.1964 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9552 -1.4029 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 0.2200 -1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 1.3608 0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 -1.1421 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -1.8612 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 0.2504 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 -0.9812 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 0.1206 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 -1.2892 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 0.4148 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 -1.9009 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 0.8783 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 1.0763 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 0.7332 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -2.0479 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5751 -1.5820 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 -0.0349 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 1.1966 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 -1.4236 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 2.2178 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7329 -0.8042 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6369 0.5844 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 0.5884 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 -2.5152 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -2.4871 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 -2.9880 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -3.1353 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 -2.6673 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 2.6805 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 2.5367 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 2.6847 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5405 1.1892 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 2.9000 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0314 -1.6458 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8340 -2.3678 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1382 0.6407 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 37 1 0 0 0 0 4 23 1 0 0 0 0 4 38 1 0 0 0 0 5 25 1 0 0 0 0 5 39 1 0 0 0 0 6 27 1 0 0 0 0 6 40 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 30 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 31 1 0 0 0 0 20 25 2 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 26 36 1 0 0 0 0 M CHG 1 1 -1 M END > 71627302 > 0.6 > 1 > 33 1 -0.83 10 0.09 11 -0.14 14 0.09 15 -0.15 16 -0.17 17 0.4 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.08 23 0.08 24 0.14 25 0.08 26 -0.15 27 0.63 3 -0.53 30 0.15 31 0.15 32 0.15 36 0.15 37 0.45 38 0.45 39 0.45 4 -0.53 40 0.5 5 -0.53 6 -0.65 7 -0.57 8 -0.14 9 0.29 > 1.2 > 11 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 3 6 7 27 anion 6 11 14 20 22 25 26 rings 6 12 13 18 19 21 23 rings 6 8 10 12 13 15 16 rings 6 8 9 10 11 14 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 996 > 0444F22600000001 > 125.315 > 55.945 > 10 15 18336819905698641672 10411042 1 17978509729331773986 10595046 47 18409449180471831505 10835480 77 18410565159321478685 10906281 52 18337128811739830298 11524674 6 16343703249083946439 11578080 2 16952234431923437319 11963148 33 18336540628923136746 12107183 9 17689152314266960555 12166972 35 18408608079910300885 12236239 1 18410856538170247347 12403259 415 18273206512868073376 12516196 113 18272932738772810633 12788726 201 17489312931928986377 12838862 33 18339060679492306017 13073987 5 18410854339173417755 13140716 1 18194397784317611474 13402501 40 18411418422971759768 13862211 1 18410572881777756027 14341114 176 18410296891125908386 14790565 3 18410295787250624592 15183329 4 18410013234231854419 15196674 1 18410573955113177275 15927050 60 17550948525946514436 1601671 61 18409729556422373492 17492 89 18194680367554977850 17844677 252 18412269406575474105 1813 80 17167864149370865052 18608769 82 18339360889079588259 18681886 176 18340483460755976632 200 152 18202281403311787947 20028762 73 18343861108805742895 21130935 74 18343865498330631243 21236236 1 18412263909471067809 21267235 1 18410863170048385623 21279426 13 18338797793107484207 21421861 104 17823124632774544066 21792934 111 18339629054263527904 221357 26 18413388743556010528 23402539 116 18413102879117409949 23522609 53 18195277496657765120 23559900 14 18340199782223848169 3004659 81 18261394404455012110 335352 9 18410293657453371798 34797466 226 17489311918838806844 34934 24 18411695504593007218 350125 39 18410575089063827085 3545911 37 18411138051817500902 3680242 22 18261388884968194434 3886686 26 16892547288738721802 4073 2 18041002885644526490 4093350 32 16845578643075886808 4214541 1 18410573942750592741 4325135 7 18408887351552490471 5104073 3 18410292471572913163 59755656 215 18410298008318727918 9709674 26 18410580573758455407 9996256 80 18413107269012199871 > 514.56 14.92 2.51 0.65 1.86 0.34 0.01 -0.58 0.24 -0.03 -0.05 -0.32 0.02 0.16 > 1180.564 > 265 > 2 5 10 $$$$