6690 -OEChem-04192417093D 48 54 0 0 0 0 0 0 0999 V2000 -3.2544 2.1403 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 -2.1405 -0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4166 -2.7405 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4163 2.7406 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 1.1450 -0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -1.1452 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -0.0869 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 0.0867 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 -1.2644 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 1.2642 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 -0.1928 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 0.1926 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 -1.4646 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 1.4644 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -2.5200 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 2.5198 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7262 1.0100 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 -1.0101 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 -2.6200 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 2.6199 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1940 0.8455 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1942 -0.8455 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9110 -1.6245 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 1.6246 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7660 -0.4251 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 0.4252 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0184 1.9786 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0186 -1.9784 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1595 -0.5668 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1594 0.5672 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4063 1.8349 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4065 -1.8346 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9760 0.5640 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9761 -0.5635 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 1.9986 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -1.9988 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -3.4258 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 3.4256 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -3.6114 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 3.6114 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6007 2.9819 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6009 -2.9817 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6278 -1.5474 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6276 1.5479 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0428 2.7150 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0430 -2.7146 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0564 0.4532 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0565 -0.4527 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 36 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 27 2 0 0 0 0 22 26 1 0 0 0 0 22 28 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 41 1 0 0 0 0 28 32 1 0 0 0 0 28 42 1 0 0 0 0 29 33 1 0 0 0 0 29 43 1 0 0 0 0 30 34 1 0 0 0 0 30 44 1 0 0 0 0 31 33 2 0 0 0 0 31 45 1 0 0 0 0 32 34 2 0 0 0 0 32 46 1 0 0 0 0 33 47 1 0 0 0 0 34 48 1 0 0 0 0 M END > 6690 > 0.6 > 1 > 48 1 -0.57 10 0.1 11 0.09 12 0.09 13 0.09 14 0.09 15 -0.15 16 -0.15 17 0.4 18 0.4 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.09 23 0.4 24 0.4 25 0.09 26 0.09 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 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.6 6 -0.6 7 0.1 8 0.1 9 0.1 > 0 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 11 13 17 21 23 25 rings 6 12 14 18 22 24 26 rings 6 21 25 27 29 31 33 rings 6 22 26 28 30 32 34 rings 6 5 6 7 8 9 10 rings 6 7 9 11 13 15 19 rings 6 8 10 12 14 16 20 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 26 > 00001A2200000001 > 130.4985 > 76.264 > 10050765 1 18194964264670800842 100830 39 18410011005904035149 10299344 5 18260550013340961822 10580692 12 18411138060386304113 10674148 151 18187362139093922464 11135926 11 18261946376039729319 11524674 6 17203608198632572119 11578080 2 17058347409766398192 11719270 70 18060138726322530734 12838862 33 18338219501530861760 13811026 1 18342177743412181967 14117953 113 18273219664796522814 14251764 18 18410855451538227254 14394314 77 18269560442765492745 14933364 13 18409167714438554769 15064986 266 18189624997615386355 15064986 96 18059585688837221663 15131766 46 15193278804424736400 15183329 4 18410575084663079192 15196674 1 18410856589704560645 15347591 1 18191592058202882048 15361156 5 17968667115074528476 15461852 350 17132108061738067447 15849732 13 18410012121824769181 15890870 6 18337951200437698957 15927050 60 18334853939863959347 16087824 20 18337954480933383269 16628084 112 17896592878460835082 18608769 82 18409445890526869781 18681886 176 18342449357750337331 19053607 189 17978221992208382800 19611394 137 17969517077357008003 19841028 212 18262797360060331338 20721686 56 18335422400623112267 21033648 29 17774421885412640618 21057603 40 14273723029054102624 21130935 74 18341612671998305946 21133410 127 17826501464643906861 21133410 171 17116854656849015830 21236236 1 18411981390907065959 21267235 1 18411422796124134446 21781055 127 17488748866265269475 21792934 111 18342165653780896416 22311459 1 18411136900782063842 23522609 53 18120124811921602556 23559900 14 18341044228676231025 23569917 315 18336270145748645451 249057 3 18410573985151451229 3004659 81 18333167276394028424 3103668 31 18042400227532527604 335352 9 18410573980856484229 350125 39 18409728461168822245 3633792 109 18271528598279089257 4017518 198 17275109423203426470 4073 2 18041846232611414826 4098825 35 18408884044390697137 4144715 1 18044101369530396915 45377200 153 14562830840679511801 6009941 240 17749395875002979339 6086070 43 17060052713319286251 6138700 20 18409449168198943841 6328613 192 18410294735015616969 6691757 9 15984824874049364823 9831232 110 18200886097656466390 99344 41 18341331111180290927 > 666.26 23.1 3.02 0.6 0 0 0 0 -0.07 0 0 0 0 -0.01 > 1557.326 > 331.2 > 2 5 10 $$$$