70694711 -OEChem-04192420523D 50 53 0 0 0 0 0 0 0999 V2000 4.2001 2.3784 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 2.5236 -0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 -1.2463 -0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 1.1875 -0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 -3.9267 -0.9748 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 0.0038 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 -0.0660 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 1.3389 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 1.2270 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 2.4840 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -0.9788 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 -1.9284 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 -0.2013 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -3.2085 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 1.2305 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 3.6674 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 3.8185 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 -2.9388 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 -2.3607 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8394 2.4178 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9234 -0.7924 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 3.6353 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -2.9623 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8645 -4.2068 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9994 -2.1854 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 1.0895 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -1.8821 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -2.1861 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 -1.2762 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -3.8927 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -3.7137 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 0.2657 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 4.6487 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 4.4002 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8288 4.3890 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 3.7090 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 -2.4653 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -2.2240 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 -2.9778 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8268 -0.1919 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 4.5660 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 -4.0464 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -4.6779 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 -4.9254 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 -2.6737 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6122 -4.7840 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -3.2763 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 0.5225 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 0.5354 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8956 1.2475 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 27 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 24 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 21 2 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 22 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 70694711 > 0.8 > 4 15 14 9 8 2 11 10 18 7 19 20 1 5 6 12 16 3 13 21 17 > 34 1 -0.36 10 0.1 11 0.03 12 0.37 13 0.18 15 -0.15 16 -0.15 17 0.37 19 -0.15 2 -0.52 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.27 25 -0.15 26 0.28 27 0.4 3 -0.87 32 0.15 33 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 45 0.15 46 0.36 47 0.36 5 -0.99 6 -0.01 7 0.07 8 0.49 9 0.03 > 6 > 10 1 1 acceptor 1 3 cation 1 3 donor 1 5 cation 1 5 donor 3 2 4 8 cation 5 4 6 8 11 13 rings 6 11 13 19 21 23 25 rings 6 2 6 7 8 9 10 rings 6 9 10 15 16 20 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0436B73700000004 > 98.879 > 50.964 > 10411042 1 18338797810852543983 10693767 8 17768798020596445279 10967382 1 18193273216177976825 1100329 8 17978229352995577609 11578080 2 17169526563596788943 12107183 9 18198636428193116537 12293681 25 17969242172646818059 12839892 36 18194662968610066720 13140716 1 18195811988595564361 138480 1 18410290298325040618 14251757 5 17833555596075697830 14790565 3 17976262657870451541 15196674 1 18050285074902634989 15876981 60 17975990769461161126 17492 89 18411135814140085346 19319366 153 17243561282196491024 19591789 44 18049156966960134913 19930381 70 18337388352698115138 20028762 73 17838333343244175606 20101258 96 18194132814837403163 20600515 1 17625825963830304876 20642791 35 18191585259269964594 20775438 99 17687975978770502349 20905425 154 18413392016347685020 21267235 1 18121787389824716245 21421861 104 18261108556737241257 23559900 14 18339912715173201347 255183 451 18343021090754578463 283562 15 18339646753523977177 335352 9 18266457801534992933 4280585 95 18120927318360886906 5104073 3 18052259797838804113 57307002 85 17025445675309529403 57527585 103 17531833323050020299 59755656 215 18337391646595198614 6138700 20 18337391647307283184 > 509.27 9.24 6.38 0.72 1.25 1.86 0.06 6.55 -1.19 -6.58 -0.32 -0.24 0.35 0.44 > 1107.48 > 278.2 > 2 5 10 $$$$