69058213 -OEChem-04242414563D 48 51 0 0 0 0 0 0 0999 V2000 -1.8107 -0.8594 -0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9016 -0.9881 0.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -2.5904 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6329 0.0585 1.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8413 -0.5542 -0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 0.3808 -0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -0.8053 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 1.4504 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 0.9238 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 -0.4925 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 0.4032 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 -2.0322 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 2.8359 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 1.8081 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -0.7569 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 -2.0137 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 -1.4553 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 3.6920 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 3.1875 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 0.4209 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 0.2559 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0374 -1.8585 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 -0.1361 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5939 0.4942 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 -0.2895 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9794 0.3407 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6793 -0.0513 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1688 -1.1563 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1237 -0.2121 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 1.3921 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -2.9796 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 3.2429 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9362 1.4453 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -2.9408 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 4.7675 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 3.8708 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 0.9890 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 0.9986 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7698 -2.7773 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3438 -2.1069 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0838 -0.3252 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 0.7978 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5203 -0.5959 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4732 0.5359 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0555 -1.7943 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8682 -0.8850 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4321 -0.2250 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6073 -0.0530 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 17 2 0 0 0 0 4 29 1 0 0 0 0 4 48 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 16 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 28 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 69058213 > 0.8 > 1 18 44 17 61 46 60 63 28 62 35 10 64 41 49 36 55 25 30 40 21 59 5 23 53 9 58 14 51 48 57 6 16 26 38 56 15 42 22 8 19 54 37 47 33 11 13 20 52 45 24 7 50 27 43 29 32 34 31 12 3 2 39 4 > 39 1 -0.36 10 -0.09 11 -0.18 12 -0.11 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.81 18 -0.15 19 -0.15 2 -0.43 20 0.42 21 -0.14 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 29 0.63 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 48 0.5 5 -0.57 6 0.33 7 -0.2 8 -0.15 > 7 > 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 4 5 29 anion 5 6 7 8 9 10 rings 6 21 23 24 25 26 27 rings 6 6 7 11 12 15 16 rings 6 8 9 13 14 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041DBEA500000001 > 78.4093 > 50.992 > 10 15 17603865662754470013 10050765 1 18193839464692908574 10162869 55 18272079513945403743 10299344 5 18060420227506537495 10411042 1 18122908630140929526 12166972 35 18202282476964162536 12236239 1 18060703888552854461 12539745 222 17024016066244765110 12616971 3 18201996638516736045 12741549 16 17385437701526393092 13533116 47 18342177777782645001 13540713 5 18126555954780383390 14170010 4 18411416216049705136 14251764 18 18343582932595081794 14429380 56 18410003360988381677 14849402 71 18411421747931295712 15183329 4 16272218504930392873 15419008 145 18336824169831358056 15419008 47 17531241747540978469 15475509 35 16660628641047607008 15510794 2 18113339731036866579 1577012 14 18131633426404895501 16120349 18 18272363201093931440 17844677 252 18411143498495850677 18365409 1 17059761321812346262 19301679 30 18120085080075686442 20028762 73 18202002097215012558 20157964 124 18411703209447565333 21033648 29 17313373540061203253 21033650 10 15194470596744095171 21267235 1 18410576141905645790 21315759 40 17703791410302026787 21315763 28 18411418406635987333 21344244 78 18201147768464647880 21792934 111 18412818075789614433 22311459 1 18410292480801585606 22956985 138 13986593224606588016 23081809 10 17846497063262689421 24771293 8 18202272612157213930 249057 25 17989218031613064769 249057 3 18411418418983364886 255183 451 17843134614634251734 3178227 256 18335139774252716594 335352 9 18410578392695401462 397830 11 17896894338257562019 4073 2 18115312309935340035 4149490 64 18337392746618860747 4625314 4 18408039629179478687 5104073 3 18336266859396336650 57359948 33 13039196900255309937 9962374 69 18410002269259858942 > 562.48 24.19 2.86 0.95 36.53 2.28 -0.13 -5.33 -4.52 -7.72 0.25 1.08 -0.09 -1 > 1243.551 > 301.8 > 2 5 10 $$$$