44397500 -OEChem-04262421573D 46 48 0 0 0 0 0 0 0999 V2000 3.3153 1.0650 2.4158 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -1.3589 0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -0.0741 -0.7068 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 0.7118 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 1.2057 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -1.3918 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 -1.7270 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -0.5652 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3071 2.0818 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 0.4340 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 2.6224 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -2.3033 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -0.4079 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 -3.0353 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 0.9481 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -3.5952 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 -3.9576 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2111 3.5247 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 0.9605 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2563 1.0122 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4393 0.9186 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6471 1.0223 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 0.9287 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 0.9805 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 0.0535 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 1.5522 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4916 0.3480 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 1.7746 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9879 1.4979 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 2.9192 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 1.4621 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3738 3.1888 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4486 1.7895 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 -2.0302 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 -3.3430 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 1.7257 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 1.2075 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5909 -4.3277 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 -4.9682 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9322 2.9812 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8494 4.3865 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7361 3.8985 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 0.8751 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 1.0622 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4431 0.8953 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5172 0.9881 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 44397500 > 1.2 > 1 51 87 66 28 57 27 53 90 19 76 91 83 8 64 93 21 39 11 101 18 95 52 23 96 43 75 102 62 48 3 69 41 59 4 89 98 100 50 10 104 15 9 54 13 92 81 67 86 94 40 5 45 33 97 58 85 12 77 35 65 47 2 44 32 71 7 55 49 37 63 82 88 38 14 78 25 6 103 16 31 26 42 74 80 34 73 17 99 30 60 70 20 24 46 22 68 79 56 72 29 36 61 84 > 28 1 -0.18 10 -0.3 12 -0.15 13 0.6 14 -0.15 15 0.2 16 -0.15 17 -0.15 19 -0.14 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 0.05 31 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 0.26 43 0.15 44 0.15 45 0.15 46 0.15 6 -0.15 8 -0.09 > 7 > 6 1 18 hydrophobe 1 2 acceptor 1 3 cation 5 3 6 7 8 10 rings 6 19 20 21 22 23 24 rings 6 6 7 12 14 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A573BC00000001 > 43.245 > 30.538 > 10411042 1 17688312704650431231 10493431 412 18408605838569829565 11545043 162 18200030789204534082 11796584 16 18411983577451809494 11823591 26 18338511946550690605 12107183 9 18188759540937028178 12236239 1 17096634586911145246 12293681 160 17846217705309594153 12390115 104 18412550907680749587 12403259 415 18058730359506785832 12616971 3 16950552312472097820 12788726 201 17971468743991632163 13140716 1 18262513681132310179 13540713 4 18269858470197905055 13726171 33 18190756412962272932 14294032 229 18260546715191493453 14565420 104 18191589658218237577 14790565 3 18265618688947039205 15778101 99 18410295821874289180 15806764 133 17844819281216837592 15927050 60 18411138009401572031 17844677 252 18193277618830574664 21033648 29 18412824698518285289 21424621 283 18342740672202373345 21756936 100 18342453747207011149 22224240 67 18409451354738574909 23522609 53 17604728775493522116 23557571 272 18269566081613615718 23559900 14 17975688708446983558 23845131 108 18335422314919283067 249999 5 18120656834268484851 38570 142 17987805103516229641 4058900 60 18195255421168968193 5104073 3 18114731733609709376 5385378 56 18264490589884357497 5758199 1 18340772542784679297 59682541 52 16630246892345942820 59755656 520 18408319969250750965 77188 2 17329714731124426111 7808743 9 18407477769098165693 9896288 288 18260555571303794739 > 484.93 15.63 4.15 1.31 0.31 3.38 0.45 -19.38 1.06 9.13 1.08 -1.66 -0.59 -0.45 > 1025.111 > 273.5 > 2 5 10 $$$$