68909028 -OEChem-05062420493D 56 59 0 1 0 0 0 0 0999 V2000 -4.4762 -1.9659 -2.3377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 -0.5329 2.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 -2.7355 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 0.0266 3.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 2.1248 1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 1.7865 2.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 0.1957 -2.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 2.9643 0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 2.9974 -1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 -1.5376 -0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 3.3126 -1.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -1.4325 0.2430 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8750 -1.6168 0.5879 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2522 -1.5272 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 -0.2816 1.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7441 -1.3240 -0.8253 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3047 -1.8879 0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8001 -0.3592 1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 -0.1975 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 1.0771 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0558 -0.6097 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 0.0523 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 0.6496 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4119 1.2487 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7764 0.6015 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -2.6398 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0838 -0.6427 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 -2.8251 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0783 -1.4703 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 1.7494 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 2.5959 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8086 0.5040 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 1.6996 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -2.3829 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 -2.4658 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -2.4239 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -0.6716 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -2.0538 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -3.5928 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 -2.8939 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 -2.0552 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 0.2343 2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 -3.5745 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6353 -2.8285 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7892 -3.6510 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2004 -3.0565 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 -2.1226 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 -0.4485 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 -1.7775 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 1.7819 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 1.6682 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 0.4984 -2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 2.5874 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 2.9399 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 4.2558 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 3.6196 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 50 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 2 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 32 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 33 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 68909028 > 0.8 > 1 7 5 2 4 6 8 3 > 39 1 -0.18 10 -0.81 11 -0.8 13 0.14 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 0.18 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 42 0.4 43 0.4 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.37 55 0.37 56 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 16 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings > 33 > 3 > 2 > 0 > 0 > 0 > 1 > 132 > 041B77E400000001 > 117.4105 > 81.357 > 10764073 3 17978749547298608960 11578080 2 18202844357766360232 11595378 159 8358250458651537565 11640471 11 17532073046849995331 12156800 1 14137144923729000165 12160290 23 15910272358919687874 12166972 35 18341608183525165038 12363563 72 16200432446597356371 13224815 77 17988923413888669647 15238133 3 17024296432022946696 15664445 248 17623562464736649949 17349148 13 18272368611961615242 17809404 112 15410611424501552925 17980427 23 17903317671759165952 1813 80 16810643644761427178 18981168 100 16226338108836950864 20775438 99 16981760970653132135 21033648 29 15357696366689584805 21756936 100 14418145023349051798 21781051 124 18410289208505984939 21864079 5 18261107483132508405 22907989 373 18339930419645210023 23419403 2 17341776017097883056 23559900 14 18130492085563200307 238 59 18197224860783724092 25222932 49 16341142597480785679 3388396 114 18338517576778770917 469060 322 10416524960154332354 474 4 16009018527779723087 495365 180 15286179728193787771 5252454 2 15864076442466659545 57527295 17 17603882108722414242 5895379 119 18410846642618832096 7399639 24 17466254206331765594 9709674 26 18129082559206902459 9981440 41 17756151442385830008 > 624.08 9.25 3.39 2.42 1.87 1.24 -0.65 -1.33 5.59 -0.49 0.8 -0.38 0.21 -1.19 > 1373.585 > 333.7 > 2 5 10 $$$$