22100932 -OEChem-04192400203D 40 43 0 1 0 0 0 0 0999 V2000 -7.4521 2.4767 -1.2697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7519 1.9474 0.8080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 -1.1371 -1.3637 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 -1.1795 0.4482 N 0 0 2 0 0 0 0 0 0 0 0 0 2.8275 0.2833 0.7891 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -2.3733 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -2.0860 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5304 -0.0745 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -0.7854 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -1.4623 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 0.1262 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 -0.4734 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 -0.4775 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1059 0.3602 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 -0.3561 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 0.7107 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1386 -0.7524 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6586 1.6242 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0581 0.1612 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 1.0816 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5392 -0.3760 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3179 1.3495 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4286 1.0663 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 0.3462 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 -3.2106 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -2.6917 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 -2.0511 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -2.9271 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -0.2149 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.8653 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -1.4841 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 -2.4631 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 1.0638 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 0.9342 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9438 -1.6734 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8531 2.5450 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5640 -0.0658 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 1.6431 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6783 -0.9359 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5601 0.3346 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 M END > 22100932 > 0.6 > 1 48 3 51 37 27 50 20 42 47 22 6 49 9 52 41 45 10 46 5 33 23 29 21 35 44 12 39 43 13 34 2 40 14 26 7 18 24 16 17 31 25 15 11 8 30 38 36 19 28 4 32 > 32 1 -0.18 10 0.41 11 -0.29 12 0.33 13 -0.14 14 0.23 15 0.04 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 0.18 24 -0.15 3 -0.08 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 5 -0.57 6 0.27 7 0.14 8 0.41 9 -0.09 > 3.8 > 6 1 4 cation 1 5 acceptor 5 3 5 12 14 15 rings 6 13 16 17 18 19 22 rings 6 14 15 20 21 23 24 rings 6 4 6 7 8 9 11 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01513BC400000001 > 52.2924 > 30.519 > 10 15 13984665849716196615 10280341 67 18041827416887965541 105312 117 18333453149333484255 10533779 1 17532636950946742301 10763959 59 18411141359443888036 10835480 77 18201440307224189520 11181472 205 17895197667684111244 11386260 185 17417819478801309504 11475781 23 18411702075945289294 11578821 258 18116717512135959676 12166972 35 12463571794444132010 12236239 1 16878226463219187730 125118 31 18114464556833042308 12596602 18 13334740141302633325 12616971 3 15357697543737950810 12670543 26 18060143115246103403 13167372 99 15863786201651543604 13668630 136 12535626072540232449 13685833 64 8502655900590831370 13690498 29 17417234577011225463 13782708 43 9295298205426384520 13862211 1 11887951047395926861 14123256 34 10303810990648632589 14251764 18 14707214339809970883 14251764 30 10375870775272816927 14341114 176 12179842827660269566 14556957 393 16487267581523264649 14729087 3 18407757058152670632 14849402 71 13407660877859794486 14931854 50 17987791913914529809 15142383 8 16153417355701489910 15183329 4 17418094287159802543 15238133 3 17386013892283355294 15348495 7 12829502470859681397 15352257 5 9367353634658942140 15510800 12 11527658735279961133 15716309 27 8790882982486854859 16079462 125 18343300392461096800 16993427 108 14710064360640187729 17780758 139 11530478927018096407 18222031 100 14117792497125319955 18769570 83 17530685407293986829 18927931 339 11167944645850892635 20028762 73 10591754394403392229 20281389 69 18040716961281539673 20511986 3 18413385441069597094 20554085 129 18129929153486247522 21033648 29 17531820052281848987 21054139 6 13830136074469399884 21130935 74 14634872002726413560 21150785 3 16988842795623045701 21267235 1 12252171975732633402 21424621 283 18186802444324777971 21521239 73 16559034861583522918 21623969 137 12035443939434783976 21637258 2 13254793521375973739 21859007 373 18335692850134567428 22122407 14 16515984617221388285 22393880 68 17917417745050596519 23081809 10 15864356908353272618 23522609 53 15213606506068145678 23559900 14 17704069646303554898 249057 25 16371299947085001599 2748736 6 18261111884978192773 2767999 5 18187364333152251663 2838139 119 18114178657596482925 300161 21 18407760352603778250 312425 54 11963389626994606061 335352 9 17346610695139290492 3663271 9 14707218741814007937 392239 28 14129350572420825861 4015057 19 16917070022241522395 406291 66 11095010775807286613 4093350 32 17530956965855798146 4169191 19 18059021704218792032 445580 167 12823290234995700450 465052 167 8502652619209580194 5283384 27 18272929458114226072 5385378 56 17531241708358693203 5937810 71 18059577937218174977 6328613 192 18115033016749339628 636775 72 18334572447591042301 636775 8 9871474253191301568 7226269 152 17385443219926332397 999808 66 8142089762127604864 > 491.54 22.45 2.08 1.39 2.03 0.11 -0.3 16.95 -5.52 -1.76 -0.01 -0.14 0.09 2.32 > 1042.917 > 277.7 > 2 5 10 $$$$