3540710 -OEChem-06181322593D 48 51 0 0 0 0 0 0 0999 V2000 -9.4313 -0.1902 -0.2931 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 0.0778 -0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 -4.6437 -0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 0.6819 3.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 4.7781 -0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 -0.4386 2.5942 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1020 -0.1295 -1.7767 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3188 -0.0722 0.4417 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 0.0148 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 -1.2223 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 1.2075 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 -0.0083 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -1.1257 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 1.2525 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 0.0058 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 -0.0435 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 -2.5047 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 2.4929 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 -0.0158 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 -0.0511 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.2673 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 2.4181 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 -0.0649 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -3.6491 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 -3.5304 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 3.6666 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 3.7116 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 0.0431 2.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2965 -0.1095 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6994 -0.1216 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7798 -0.1622 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 -0.0552 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 -2.6420 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 2.5211 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 -0.0201 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 -2.1695 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 2.4545 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 -0.0917 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 -4.6272 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 4.6069 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 -0.0593 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8085 0.7776 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7760 -0.9991 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -5.4301 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7094 0.7152 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6684 -1.0518 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 0.7036 4.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2878 -1.3563 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 48 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 25 1 0 0 0 0 3 44 1 0 0 0 0 4 28 1 0 0 0 0 4 47 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 20 1 0 0 0 0 8 29 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 23 2 0 0 0 0 16 32 1 0 0 0 0 17 24 2 0 0 0 0 17 33 1 0 0 0 0 18 26 2 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 21 25 2 0 0 0 0 21 36 1 0 0 0 0 22 27 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 M END > 3540710 > 0.8 > 1 12 3 14 8 11 5 4 9 13 2 7 6 10 > 43 1 -0.41 10 0.03 12 0.03 13 0.08 14 0.08 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.16 20 0.12 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.08 26 -0.14 27 0.54 28 0.63 29 0.57 3 -0.53 30 0.06 31 0.23 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.37 44 0.45 47 0.5 48 0.18 5 -0.57 6 -0.57 7 -0.57 8 -0.55 9 -0.06 > 6 > 12 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 6 28 anion 6 10 13 17 21 24 25 rings 6 11 14 18 22 26 27 rings 6 12 15 16 19 20 23 rings 6 2 9 10 11 13 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 003606E600000001 > 106.4784 > 61.012 > 10411042 1 18194402178723880766 10721379 63 18343026601012340260 11135609 127 18341042038601930853 11582403 64 17173450897090750804 12107183 9 17982179916108089529 12166972 35 18201718392875734347 12236239 1 17775573000687251550 12730499 353 18263088858630139653 12788726 201 17251748958461439314 13009979 54 17702107967293736402 13140716 1 18267029547792094788 13533116 47 18341892987697518599 13911987 19 18118151193735216758 14068700 675 17986674770770699074 14863182 85 16343425011779269462 15324884 4 17388285526029348794 15439362 3 18337672026603590764 15484559 13 18339651122138129278 19311894 1 17832421995139837677 19319366 153 18130784624433687894 20157964 124 18410012173934407037 20642791 105 17838048566223110690 21133410 58 18337384947154267823 2132832 1 18129667378674826937 21344244 78 18200300035929390024 23522609 53 17773901799713147721 23559900 14 18409168813686763499 23569914 152 17180208169623338951 25147074 1 17845949446226620009 255183 451 18199756838525762638 3004659 81 17775573013619646207 34797466 226 18260824917671720405 3552219 110 17774433864287841162 376196 1 17825946202264245160 4073 2 18189619509533418175 4093350 32 18335416898680556013 4098825 35 18410292472654496493 4149490 64 18335982056115799211 46194498 28 18334570235813805429 495365 180 18265894833932502504 513532 50 17821723944716953835 54076057 127 18335708282373412195 57527295 17 17389668483897522298 59682541 52 18335704927529317319 6004065 56 18408885114481443874 6025842 7 18411420634901140062 6695519 79 17766298830439332683 70251023 43 18336265617802302978 9658208 31 16805329920286724403 > 601.62 15.53 4.52 1.7 50.32 0.54 -1.96 -2.32 6.3 -12.68 1.48 0.67 0.16 -0.23 > 1323.739 > 325.6 > 2 5 10 $$$$