53299591 -OEChem-05042416563D 39 42 0 0 0 0 0 0 0999 V2000 -7.1007 1.2591 -1.5723 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 -1.5499 -0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2839 0.8039 -0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 0.0210 2.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 1.8601 0.1879 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 -1.3308 0.4274 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 2.3368 0.7558 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 -0.4139 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 0.9768 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 -0.8253 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 0.5144 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 -1.3222 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 0.0634 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 -0.8494 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 1.4265 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 1.3934 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -0.4078 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 -1.8732 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8784 -0.5102 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1017 -1.0381 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 0.0059 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 -1.3059 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6817 0.7819 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 -0.5301 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1282 0.5138 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -2.3859 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 -1.9073 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 2.4826 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 -1.9578 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 -2.8915 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7240 -0.5102 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2521 -0.7307 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 -1.6220 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 0.2245 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 -2.1152 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 3.3053 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 2.0413 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1236 1.5944 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 -0.7380 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 33 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 M END > 53299591 > 0.8 > 1 9 3 7 12 4 8 2 13 11 5 6 10 > 34 1 -0.19 10 0.08 11 0.08 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.41 17 0.54 18 0.44 19 0.56 2 -0.36 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 0.15 27 0.15 28 0.15 3 -0.36 33 0.37 34 0.15 35 0.15 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.57 5 -0.62 6 -0.73 7 -0.9 9 0.31 > 4.6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 5 2 3 10 11 19 rings 6 20 21 22 23 24 25 rings 6 5 8 9 13 14 16 rings 6 8 9 10 11 12 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 032D498700000001 > 75.9213 > 56.008 > 10 15 12685089264199739223 10447042 23 18413393138083150934 105312 117 16515406287385498027 10613725 11 18411699885490862519 106641 1 11887946649724260942 10670039 82 18040426664964710621 10835480 77 18337953514697376560 11578080 2 12541852676161407742 11646440 116 11963390756623941198 11724838 91 9151164342727061882 12236239 1 17703795833828009450 12596602 18 11383842545320095486 12670543 26 18335139795368460434 12788726 201 18341611447847971169 13668630 136 17275387620375647807 13690498 29 18193839473547100395 13782708 43 13398091768334306644 14068700 675 17060619997053159953 14251752 14 18259982647897338146 14294032 229 16987452906696451265 14347329 18 17532352211551682077 14848160 23 14333407852745272623 15052358 14 18408318882977433261 15183329 4 18410571773607381527 15188451 53 15195285317632811246 15274700 147 15516765264774820644 15510800 12 14332843868063547157 16126227 98 10881984786922735534 16760501 71 9006762186559692310 17349148 13 16773806938834601707 17834072 8 18408603665057869259 17857418 61 17846504725004479266 18222031 100 17561367288157392218 19489759 90 15841557362346370507 200 152 18202290216321039498 20028762 73 16056881347100237614 21033648 29 17604148245695326952 21236236 1 18270970042045998601 21279426 13 18408326613559844024 21424621 283 16225764099327015229 21637258 2 16343704318208678346 21756936 100 14418131846505003723 221357 26 18409158918588509205 22224240 67 10737286849062302161 22393880 68 18262794193767126507 23198884 109 18409728470022449063 23402539 116 18060425715599002979 23559900 14 18200310043092601864 29717793 49 18131641075751971686 3004659 81 18408602565540992810 3009799 131 18408322198744952840 312425 54 11455627512282734087 339767 52 16917068871237538455 3663271 9 7997976782028657069 3882209 13 17394147847442108858 392239 28 7997679935691171327 4098825 35 17968666024522139275 44062 13 17416957504175526415 474113 269 18042677322744778682 5283173 99 18261110746801556244 5758199 1 11097859588130737718 59682541 35 8214130859855395709 59755656 520 16008748022117929507 6328613 192 18333454252638679261 9996256 80 10809346671697724672 > 474.66 18.09 1.79 1.38 2.14 0.33 -0.02 -0.84 10.21 -0.15 -0.06 1.74 -0.03 0.23 > 1063.498 > 252.4 > 2 5 10 $$$$