13218777 -OEChem-10201909223D 44 46 0 1 0 0 0 0 0999 V2000 5.3421 -3.3237 -0.1721 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 1.9184 1.8156 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3093 0.8019 -2.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 1.0868 2.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 0.3674 -0.2249 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 1.3006 -0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6401 -0.1599 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 -1.6644 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9025 0.1520 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 -2.4870 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 -0.6735 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 -2.1674 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8996 1.8504 -0.7884 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0947 1.7412 0.1725 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3568 0.8198 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 3.3074 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 1.3623 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 0.4658 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 0.4895 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -0.7274 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 -0.6829 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -1.8998 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4144 -1.8776 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 0.3426 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 -1.8846 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3021 -1.9844 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7845 -0.0604 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 1.2189 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 -2.2906 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 -3.5547 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9511 -0.4766 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2099 -0.3633 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7373 -2.5072 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8630 -2.7221 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 1.2929 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 0.3263 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 2.5850 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 3.3729 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 3.9464 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 3.7212 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 1.4130 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 -0.7925 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 -0.6507 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -2.8240 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 M END > 13218777 > 0.8 > 1 3 23 9 8 7 18 20 28 29 4 26 24 6 25 27 10 22 14 5 21 17 12 16 19 13 11 15 2 > 22 1 -0.18 13 0.3 14 0.37 15 0.69 17 0.77 18 -0.14 19 -0.15 2 -0.37 20 -0.15 21 -0.15 22 -0.15 23 0.18 3 -0.57 36 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.73 6 -0.42 7 0.3 > 6 > 5 1 3 acceptor 1 5 donor 5 2 6 13 14 17 rings 6 18 19 20 21 22 23 rings 6 7 8 9 10 11 12 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 00C9B3D900000001 > 38.5945 > 25.373 > 10074138 170 17342942538331086984 11387372 6 17196875678783125022 11796584 16 18187353299212690698 12107183 9 18340218392997396681 12422481 6 16629698222947471663 12596602 18 16271641307832329762 12633257 1 17489313044162657431 12760667 363 18201151040496432263 12788726 201 17489322879073282816 13103583 49 17489593384988374923 13402501 40 18335421270203493386 13533116 47 18127405881716835815 13544653 18 18272366473162451126 13583140 156 17701529839390413305 13955234 65 18196372752183746304 14251751 18 18334859432730549571 14251757 17 18114747143515108795 14251764 30 18260552220912558331 14420673 8 18336271133073730107 14866123 147 18051695438966972761 15352361 1 18409446973080609838 15375462 189 17774711052422576740 15475509 35 18057042634675298371 15475509 84 17703515402217772472 15537594 2 18272091634137449806 1813 80 17603585265977841197 193927 3 18272376321886659262 20775530 9 18338511946250328414 21033650 10 16588866742264663428 21421861 104 17845671329160090352 22950370 63 18335144189014509460 231179 274 9007065685864517424 23379529 103 18187652452380605075 23559900 14 18336538404725078557 2838139 119 9079122137182870354 314194 84 18272643563209966654 341906 21 12967131648485877555 3421961 26 18410572928901070500 3737641 26 18129949970902599926 392239 28 17416664999674995450 394222 165 15695737003096878112 46194498 28 17532373252147513557 463206 1 17894629231955251242 5104073 3 17986946359344351706 5486654 36 18270685242558398272 79837 15 17340143151672930633 > 457.35 11.61 3.39 1.51 1.9 0.72 0.2 11.48 1.38 -2.38 -0.28 0.97 -0.8 0.74 > 938.507 > 265.7 > 2 5 10 $$$$