5310198 -OEChem-05032419353D 37 40 0 0 0 0 0 0 0999 V2000 6.4287 -2.8058 -1.2162 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 -1.3505 0.7949 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -0.6102 -1.2597 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 2.5817 -0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 0.4154 0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 1.1433 0.4015 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 0.8466 -0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -0.6341 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 1.7376 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 -0.1619 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 2.1811 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1751 0.1021 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 1.4608 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 0.3994 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3417 -0.9729 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3541 0.2450 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 -1.7019 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5888 0.7489 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 0.0686 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 -1.1810 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7636 0.0283 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 -1.0369 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -1.5036 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -0.8472 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 -1.5806 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 2.4940 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 1.6806 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -0.0343 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -0.9197 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 3.1273 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 2.3454 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4964 -2.6467 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6295 1.6926 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 0.5880 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6484 -1.7295 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7128 0.4179 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5574 -1.4635 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 13 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 16 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 13 14 1 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 M END > 5310198 > 0.8 > 1 8 36 37 20 52 31 48 28 25 30 27 3 23 5 32 7 42 40 35 2 18 14 41 4 53 54 39 38 29 33 47 43 26 46 34 22 13 10 45 24 49 17 44 55 9 12 50 6 11 51 21 15 19 16 > 29 1 -0.12 10 0.3 11 0.3 12 0.46 13 0.71 14 -0.05 15 0.04 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.16 3 -0.08 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.82 6 -0.66 7 -0.57 8 0.37 9 0.37 > 4.2 > 6 1 4 acceptor 3 5 7 12 cation 5 2 7 12 15 16 rings 5 3 14 19 22 23 rings 6 15 16 17 18 20 21 rings 6 5 6 8 9 10 11 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 005106F600000001 > 54.1124 > 30.518 > 10638233 991 14201399382660166751 11524674 6 17775002414767905503 117089 54 17770231449321809190 11719270 70 18130786750368971415 11796584 16 18040435516554613122 11858739 19 18413388735124318522 12166972 35 17894915152523747805 12236239 1 17346599686146099729 12516196 113 18202561795540255704 12596602 18 14189575234520189222 12616971 3 18130218354391094429 13402501 40 18409449180625332023 13533116 47 17917991689935198928 13668630 136 18411982450962446579 13685833 64 18413108363769645170 13782708 43 18336263548256242699 13862211 1 18409727361250947739 13914758 101 17417816106903004201 14123256 34 18411707564861096502 14251752 14 17749102267075673989 14341114 176 18261394503001766289 14528608 73 11314026885439454704 15183329 4 18187646881696713089 15196674 1 18260827159122708369 15419008 42 17983854489196297461 15510800 12 17986675875247545374 17844677 252 18261114092934585741 1979834 28 17274829038973717830 2026 5 18342737377999952599 20397935 70 17132120122101414022 20511986 3 11527955517493311545 20645477 70 18409167736214136608 21130935 74 18201440328577999051 21150785 3 15574721304263403462 21267235 1 18187086183202888731 21279426 13 18333725806399022653 21623969 137 17917993862766982446 21682296 61 18272377421082022718 22061861 79 18411136939531871271 221357 26 18334573542437807292 2215653 11 18408885135359947502 2303208 19 18040724709639957803 23035841 295 18113334211381152043 23081809 10 17846222193661135569 23522609 53 18043559181649974677 23559900 14 18263638623530100881 239999 70 18335137626963903120 29717793 49 18411136948063848292 3004659 81 18113900464101126740 3103668 31 18042680599219659821 328311 84 18186805794673796467 3472631 163 11602834497070168058 34797466 226 16950849214122101077 4073 2 17604994899929718240 4340502 62 13686299071715690132 437815 12 18411982455283586361 46194498 28 18186801392337788124 465052 167 18343868814303197086 5104073 3 18337674225848302033 531348 171 18273493469214388887 542803 24 14634863154771646361 5718773 13 18197218049783640430 59755656 215 18187081728362421570 6138700 20 18335983086454048371 6438161 24 18041552569076823738 8988823 20 17060334146037335968 > 462.09 19.01 2.27 1.04 6.75 0.12 0.04 -10.76 2.65 -2.68 0.32 -0.85 -0.25 1.76 > 971.788 > 261.3 > 2 5 10 $$$$