24979054 -OEChem-04192402263D 39 41 0 0 0 0 0 0 0999 V2000 -7.7773 -0.0426 -2.3948 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.2324 -0.3354 0.4806 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 0.2076 0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5709 1.9638 -0.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 1.0075 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 -1.3469 0.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2293 1.5995 -0.0703 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6123 -0.2037 -0.0706 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 -1.1811 0.0465 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 0.4447 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2943 -0.6595 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -0.9847 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 0.3170 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8158 -1.9498 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4263 -2.1053 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6012 1.2197 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 1.0334 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8419 0.6911 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -0.2120 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -0.8279 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 -0.1862 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.5003 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4692 0.5646 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9278 0.1827 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8260 0.2471 1.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5552 0.0563 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 1.2201 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4757 -2.8089 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 2.5452 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4319 -0.7982 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 -3.1112 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -2.1534 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 1.6137 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 1.6603 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -1.4540 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 -1.4360 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0765 0.5980 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9112 0.7088 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2986 0.1519 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 26 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 31 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 M END > 24979054 > 1.4 > 1 38 32 6 12 7 16 47 9 39 3 43 25 44 4 11 21 35 20 29 30 23 52 22 50 5 10 40 18 17 24 33 51 31 53 42 8 2 37 13 46 15 27 14 48 49 26 19 45 34 36 41 28 > 35 1 -0.18 10 0.12 11 0.12 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 0.69 17 0.2 18 -0.14 19 0.57 2 -0.18 20 0.34 21 0.66 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.18 27 0.15 28 0.15 29 0.37 3 -0.43 30 0.37 31 0.15 32 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.55 8 -0.55 9 -0.55 > 7 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 5 7 8 10 11 16 rings 6 10 11 12 13 14 15 rings 6 18 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017D266E00000001 > 72.6658 > 45.833 > 10 15 17894349990513826048 10162869 55 18335978765552918439 10299344 5 17704070685922984143 10835480 77 18408323315568357602 11315181 36 18272090496814680147 11719270 70 13117999994278125632 12089408 11 17560799922450180103 12166972 35 17846494838100878761 13533116 47 17988361460452401474 13835254 42 18268713814706976424 13885169 127 15285355103273698543 14170010 4 18260832605204595260 14251764 18 17988923366427491689 14251764 46 18410294709208565210 14344974 52 16415191335249055600 14428016 248 17846505837606932649 14429380 56 18408597085178931036 14849402 71 18201723980691971401 14856354 85 16487251089481401781 15183329 4 18201997720352738987 15328684 2 17130995244054637603 15419008 47 17458058262054468669 15419008 91 17167853192988706829 15461852 350 16773797022002963839 15510794 2 17530684294639065939 15716309 27 18130507457968343459 1577012 14 17917714565554682609 15840311 113 18409736175415493524 15849732 13 17821449058478804655 16120349 18 18409166644949896364 16989713 51 15841253923434767317 17093844 174 17022621979731465291 1754911 235 18202282502438774869 20157964 124 18410857642905569034 21150785 3 17775565346781087165 21315763 28 18339361864458871642 220451 1 17132109117683135951 22224240 67 17821449062346562506 23081809 10 17846496989673492171 23389318 12 18272079513929222389 23522609 53 17631474335340561097 255183 451 17700707164734273622 28498 318 9799694787664238530 306946 40 17386272264467886365 3092352 35 17703792513454786918 34797466 226 17988931050704220364 4073 2 18187089494327996322 445580 167 18343016696801827101 5283156 175 10953456336466567602 5758199 1 18060702779881930763 67123 10 18411420622791626419 > 500.39 31.83 1.51 1.12 4 0.2 -0.39 -5.46 -2.5 -3.75 0.01 3.62 -0.05 -0.4 > 1064.608 > 279.7 > 2 5 10 $$$$