559878 -OEChem-05032423473D 36 38 0 0 0 0 0 0 0999 V2000 4.6153 -0.9064 0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -2.1810 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 2.5410 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 0.0115 -0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 2.5725 -0.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 0.6072 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.6029 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 0.1761 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 -0.4151 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7241 -1.5724 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 1.3674 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 -1.0930 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 -1.0169 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 0.2142 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 1.4579 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 -2.1937 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 0.2733 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 -2.1320 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 -0.8999 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1419 3.7924 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.9409 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 1.4797 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 0.1916 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 -1.1279 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.0501 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -1.2578 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -2.4311 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 -1.9564 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 2.5406 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8764 -3.1672 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1757 1.2223 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 -3.0454 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4792 -0.8523 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 4.3100 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9795 4.4755 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 3.6430 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 559878 > 0.6 > 1 3 2 4 > 25 1 -0.56 10 0.28 11 0.11 12 0.47 13 0.09 14 0.09 15 0.47 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.37 29 0.4 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.84 5 -0.87 6 0.37 7 0.37 8 0.11 9 0.28 > 3.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 1 4 6 7 9 10 rings 6 13 14 16 17 18 19 rings 6 8 11 12 13 14 15 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00088B0600000001 > 71.087 > 45.694 > 10319926 262 18124009280040249002 10493431 412 18053674577372770681 10967382 1 18122345950047150565 10989021 7 18338518663399298553 1100329 8 18340213986087254761 11132069 177 18411418406082235835 11543360 7 15068627144607136939 11680986 33 18046912863965071681 12032990 46 18411422812449701647 12236239 1 17530684286703102638 12363563 72 18409454712437402399 12403259 226 18271241608785935850 12553582 1 18337403694252854487 12714826 92 17822286873258783773 12788726 201 18261681385225959498 13140716 1 18265618856729624177 138480 1 15167984036083507853 13862211 1 18409162225692416275 14081887 123 18268421339648224600 14115302 16 17603872246912876599 14420673 8 17544741345518205602 14787075 74 17969780968183856656 14790565 3 17619357506823274873 15042514 8 18265053535321232992 15196674 1 18410012178060276679 15442244 35 18339083812602789833 15848700 24 18341610442683231030 16752209 62 18187642462212444571 16945 1 18409169905024778605 17357779 13 18339625807305272909 17492 89 17979637054502938823 17804303 29 18409168835409123299 1813 80 17749110001932128702 19049666 15 17913490134643838662 19141452 34 18059858393854684287 19591789 44 17187297768278641577 200 152 15430032137216929038 20028762 73 18056201504154640975 20510252 161 18269835333124048688 20645477 70 18121211245911330751 20905425 154 18124598583016465358 21029758 11 18412539908027106357 21267235 1 18409176527854384219 221490 88 18047198719882757899 2297311 6 18340216219559224398 23184049 29 18337109067838441637 2334 1 17977105987614850485 23366157 5 17825949500825372293 23402539 116 18342447128245903967 23463225 33 18264488571439645361 23557571 272 18271250422053383796 23559900 14 18197499524627871774 23845131 108 17332539968990940049 2748010 2 18341040869937770420 3091708 16 9136087847597850697 3286 77 18188768495606320879 335352 9 18409730647586601733 34934 24 18337383838872298135 43471831 8 18189048703278003186 5104073 3 18121791779740431051 5902787 121 18335416923722177682 59755656 215 18193557774661832879 7364860 26 18052260883937956476 77492 1 17386010529387311238 81228 2 18267319646082298464 8809292 202 18260833734670289291 9709674 26 18127130775707036062 > 384.02 7.49 3.16 0.86 1.51 2.92 0.01 -4.6 0.78 -0.79 -0.02 0.78 -0.12 0.5 > 837.557 > 207.1 > 2 5 10 $$$$