46942924 -OEChem-05052419413D 40 43 0 1 0 0 0 0 0999 V2000 -7.7032 -1.4138 -0.7332 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 2.6071 0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 2.1700 -0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6769 3.2099 -0.1899 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 0.2115 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 0.1876 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 1.3742 0.8789 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9958 0.9101 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7675 2.2680 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 0.4394 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 1.3137 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -0.9733 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 1.3713 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 2.7255 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 -1.5826 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -1.7274 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 -0.1765 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 -2.9462 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 -3.0909 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1524 -3.7003 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 -1.3209 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 0.5855 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 -1.7035 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 0.2030 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1036 -0.9415 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -0.5222 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -0.3359 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 1.4491 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2657 1.0671 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 3.4767 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 -0.3969 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 -1.0095 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 -1.2682 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -3.4208 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 -3.6783 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -1.9236 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8762 1.4822 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 -4.7620 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7961 -2.5977 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 0.8055 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 11 2 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 M END > 46942924 > 0.8 > 1 15 14 11 4 2 10 3 9 8 12 13 7 5 6 16 > 35 1 -0.18 11 0.57 13 -0.15 14 0.16 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.55 6 0.14 7 0.34 8 -0.14 9 0.39 > 4.6 > 6 1 3 acceptor 1 5 donor 5 2 6 7 8 9 rings 6 12 15 16 18 19 20 rings 6 17 21 22 23 24 25 rings 6 4 8 9 10 13 14 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CC4ACC00000001 > 80.5986 > 30.563 > 11595378 159 15195290785221222603 11719270 70 18337950207920523584 11963148 33 18265044924002475754 12107183 9 18054523408849528545 12730499 353 18264213684747951912 13533116 47 18343584070877317139 13540713 5 18199487492473671384 1361 4 18267301114169432359 1361 87 18042429987350274339 13782708 43 18187365433403000915 13955234 65 18199747118830233265 13968360 50 18263365944825877420 14251740 57 17917435272485149174 14347332 77 18341327826052353941 14848178 5 18271803467448691307 14866123 147 18052542071890479993 14910302 57 17821720637840146895 15003188 105 18187363186823979506 15183329 4 18342742919029009489 15250474 111 18058156405605157191 15537594 2 17988646353979811479 15664445 248 17313390079685289836 16991971 28 18340213986651549422 17134984 74 18340486793550637767 17492 89 18269275673247249774 19427546 62 17906453586612782632 19958102 18 17895184494734610263 20028762 73 18200873980757437655 20403669 9 18340488868014469463 20567600 70 18335136463001827586 20626108 58 18267299829619841354 20645477 70 18409730677002629912 20775438 99 18265039400632426283 21033650 10 16298945347368212229 21049683 118 17696169776351213864 21279426 13 18261949649168221085 21285901 2 17967808375034808108 21307412 95 17693381040382691646 21315763 87 17774990280905032195 21641784 216 15285627769351613957 21703447 108 18201997750708395056 22061861 79 18335416881463679231 22393880 68 17822844287115476245 22849339 104 16588318232545277227 2303208 19 17676498272036701315 23522609 53 18056787475491049433 23559900 14 18335697221851586081 23569914 152 17760896595664281239 239999 70 18187642556886497600 24771750 20 17102012427216656621 25222932 49 18057044833439935455 25269216 80 15720256022840448451 255183 451 18271254807289249302 2838139 119 8862676659859928531 3004659 81 18333168358187788258 314194 84 18272653497637789363 3421961 26 18412261727305934728 345986 75 17561087994734236401 34797466 226 17022906800303154933 4073 2 18043253633728638185 44062 13 18119812413242819637 46194498 28 17894911875284190741 5104073 3 18201440242541412689 57359948 33 17676483960440747925 59682541 52 18410845591142557623 59755656 215 18261957444296785140 6025842 7 18337955700766911676 6433294 58 18409735101025101986 6695519 79 17620493727483192369 7970288 3 18122626046461607366 960060 61 17822020787012984910 9709674 26 18334303066866684017 9841814 1 16343418492060956064 > 494.66 15.75 3.99 1.06 28.47 0.83 -0.05 10.8 -2.8 -7.06 -0.3 -0.22 0.51 -0.01 > 1091.247 > 266.6 > 2 5 10 $$$$