71260093 -OEChem-10111921163D 42 44 0 1 0 0 0 0 0999 V2000 -5.5760 0.4648 -0.6978 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 0.4282 -0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -1.4393 1.8773 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 -1.6194 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 1.1556 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7118 -0.5421 0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4137 3.0295 -0.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0933 0.3744 -0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1032 1.8239 -0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5972 -0.1169 -2.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -1.8864 0.5298 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9029 -0.8799 -0.4362 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0299 -2.0188 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -0.6733 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 -0.7876 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 0.4531 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -0.5421 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 0.1492 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 1.6975 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 -1.6390 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 0.6986 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 1.8183 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 0.2348 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -1.5536 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3615 -0.6166 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.9872 2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 -2.8670 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -1.2038 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -2.6376 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -2.5040 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 0.7804 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 -2.3747 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 2.5685 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -2.1116 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7168 0.8008 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 -2.2220 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7807 -1.3374 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 3.6913 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4345 1.4041 3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 2.6204 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 2.6591 3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7628 0.9270 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 34 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 6 25 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 42 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 36 1 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 M END > 71260093 > 0.8 > 1 12 29 13 16 5 28 19 3 30 18 22 4 20 9 15 11 17 14 24 25 8 31 7 23 26 6 2 21 10 27 > 35 1 1.67 10 -0.65 11 0.28 12 0.42 13 0.14 14 -0.14 15 -0.14 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.08 26 0.28 3 -0.68 31 0.15 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.45 38 0.45 4 -0.53 42 0.5 5 -0.36 6 -0.27 7 -0.53 8 -0.68 9 -0.65 > 4.8 > 13 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 14 16 17 19 21 22 rings 6 15 18 20 23 24 25 rings 6 2 11 12 13 14 16 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 043F57BD00000001 > 82.1172 > 66.064 > 10670039 82 17917445193991373872 10906281 52 17845670170499978891 11089746 13 18335415746885405422 12107183 9 17695076500488047138 12166972 35 18411136956949552405 12236239 1 18412544322905353047 12596602 18 18335423507976004131 12788726 201 17703794674413764881 13167372 99 18410010996591115380 13533116 47 17988922224008993358 13583140 156 18113909255909809611 13911987 19 18131628981440467101 14294032 229 17273149994619210897 14528608 73 18410292531744594246 14767858 380 18060128856729829447 14931854 50 18129957783638255348 15183329 4 18412825785018027229 17959699 21 18408038507264592933 200 152 18272366452167668911 20157964 124 18408041805583101095 20511986 3 18342725326072708420 20612939 158 18408326592760234254 21033648 29 16877661301246566396 21033650 10 16342887381174593360 21150785 3 18341603854994807023 21304303 64 18408328783479203733 23402539 116 17632571639644601431 23559900 14 17489013963819257283 25147074 1 17916027867404663787 2838139 119 18188484680041460133 29717793 49 18060140920987203630 335352 9 18335423453122643726 34797466 226 18272941522075785871 3633792 109 18338230450025167159 4073 2 17749113339174881042 4340502 62 17675929798312439851 474 4 18334300911436620914 5104073 3 17894628183988135322 59755656 215 18261676987243115790 59755656 520 18186796994138750183 633830 44 18187359974151291094 7970288 3 10806843023945924900 9981440 41 17404856442345748936 > 486.09 15.17 2.29 1.36 5.57 0.74 -0.51 5.07 4.48 -2.2 -0.13 1.33 0.43 -1.84 > 1045.632 > 270 > 2 5 10 $$$$