59829352 -OEChem-04192400253D 38 41 0 0 0 0 0 0 0999 V2000 -3.5160 4.0587 0.2187 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -0.6344 -0.0474 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 -3.3108 -0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 -0.8619 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 1.4986 0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 2.9562 0.1522 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 -1.1625 -0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -1.8510 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2092 -0.9848 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 -3.2502 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4383 -2.4301 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 0.4059 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9291 0.5603 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 1.8433 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 0.5407 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 1.8204 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9166 0.1050 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 2.6949 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 0.5264 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.7368 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 0.1057 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7318 -1.1576 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 -0.7363 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 -1.8314 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 -1.6274 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 -0.6783 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 -0.3395 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -3.5507 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 -3.9768 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4579 -2.5503 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 -2.7240 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 2.7065 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 1.1805 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 -1.0703 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 0.4402 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -1.8120 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5328 -0.8561 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 -1.7717 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 18 1 0 0 0 0 6 14 1 0 0 0 0 6 18 2 0 0 0 0 7 23 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 M END > 59829352 > 0.6 > 1 11 5 6 9 10 7 8 3 2 4 12 > 30 1 -0.18 10 0.28 11 0.28 12 0.41 13 0.04 14 0.26 15 -0.01 16 -0.15 17 0.05 18 0.8 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.1 3 -0.56 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.4 4 -0.84 5 -0.62 6 -0.57 7 -0.9 8 0.37 9 0.37 > 3.2 > 9 1 3 acceptor 1 7 cation 1 7 donor 3 4 5 12 cation 3 5 6 18 cation 5 2 13 14 15 16 rings 6 17 19 20 21 22 23 rings 6 3 4 8 9 10 11 rings 6 5 6 12 13 14 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0390EC6800000001 > 79.8408 > 45.871 > 10319926 262 18198320920059160930 10411042 1 18267304416603189211 10595046 47 18334862740714976868 10616163 171 18410013208821227490 11056379 131 18340211803836919868 11545043 162 17988639671501348018 11796584 16 18126849301263113974 11809386 21 18334290955138374802 12107183 9 17757826737323896954 12236239 1 18042129769947822032 12363563 72 18267872855271464439 12553582 1 18336549433926976755 12616971 3 17459200607765119956 12760667 363 18411699924198763855 12788726 201 18336819823819741979 13052359 8 18338516322932603881 13140716 1 18342741849002268185 13583140 156 17631721687117939630 13631057 29 18410292532282761794 13782708 43 17917996054023567494 138480 1 16177070788541186585 13955234 65 17187852459706181579 14251740 79 18040430005921745795 14251757 5 18261388970936208887 14508225 48 18337380643406418765 14790565 3 17763467210172925537 14844126 61 18409732854878201099 14866123 147 18412267216801536443 15042514 8 18411141338179775409 15131766 46 15867209049783971013 15188451 53 16701735081390223551 15250474 111 18188481377259270642 15352361 1 18338515356069070603 15927050 60 18124876747111207519 16087824 20 18339079282410013213 16752209 62 18409441484106988026 17539 30 18413383242383743957 17844677 252 18341898498235693256 17857418 61 18260260854974006194 18222031 100 18129659845349876607 18927931 339 18412553106187365630 19427546 20 18408327678812545148 20403669 9 18342181119304293703 20775438 99 16901275744347796879 21033648 29 17345451748846542480 21054139 6 18187082858962057330 21236236 1 18412263904516763000 21267235 1 18408891749604457979 21426921 1 18411982438283097637 21703447 108 18268698592767490272 21728266 224 18336257973298735810 2303208 19 17489315162045634870 23402539 116 18410290306914605174 23536364 44 18265310920775895015 23557571 272 18202006486523544908 23558518 356 18261120711173363752 23559900 14 18338225093731677793 23622692 118 18411134770594641580 25147074 1 18335999630483670709 255183 313 18197516051651886849 3004659 81 18040989691726395750 329604 57 18336269054309019942 335352 9 18410571799962611751 397830 11 18130771379793667194 4073 2 18340771426040181506 4214541 1 18337111164273183396 463206 1 18119527888776817883 5104073 3 18272932735063497344 559249 180 18263641767044870930 5924683 9 18411980247738714672 59755656 520 18194115218741513229 7495541 125 17989204867970656408 77188 2 18123469638573772157 7970288 3 18268425917873417887 9709674 26 18341055103765455014 > 453.26 12.42 3.99 0.93 17.03 1.34 -0.06 -6.83 -1.58 -8.4 0.4 0.29 -0.31 -0.95 > 975.556 > 252.1 > 2 5 10 $$$$