57825372 -OEChem-04232402203D 47 50 0 0 0 0 0 0 0999 V2000 7.5821 -0.4681 0.1560 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -0.1317 1.4374 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2978 -2.1572 0.6785 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5331 -0.5744 -0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 -0.9017 -0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7402 -3.1390 -0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 -0.2415 -0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 2.0891 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 -1.9540 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 -1.2987 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2511 -2.6501 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 -2.0150 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 0.1253 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0082 -3.8487 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 1.4442 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 2.4205 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1442 0.7763 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 1.8025 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 3.7522 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 0.4294 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 3.1408 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 4.1165 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 1.3218 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -0.8003 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 0.9845 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 -1.1376 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -0.2452 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3017 -0.8400 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 -2.6822 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -1.5245 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 -0.4219 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -1.9553 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 -3.4883 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 -1.9539 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6392 -1.2989 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2582 -2.3786 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3547 -4.2448 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 -3.2051 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8827 -4.7090 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5821 1.0605 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 4.5350 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 3.4216 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 5.1636 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 2.2834 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -1.5142 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 1.6826 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 -2.1007 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 M END > 57825372 > 0.8 > 1 6 13 4 12 5 10 11 3 7 9 2 8 > 34 1 -0.34 10 0.37 11 0.27 12 0.27 13 0.41 14 0.27 16 0.31 17 0.62 18 -0.15 19 -0.15 2 -0.34 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 1.3 3 -0.34 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.81 7 -0.62 8 -0.62 9 0.37 > 5.2 > 8 1 4 acceptor 1 6 cation 3 5 7 13 cation 3 7 8 17 cation 6 15 16 18 19 21 22 rings 6 20 23 24 25 26 27 rings 6 5 6 9 10 11 12 rings 6 7 8 13 15 16 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0372585C00000001 > 101.038 > 40.774 > 10050765 1 18339364170630385101 10319926 262 18270948065188546456 10411042 1 18267585887527421751 10595046 47 18335425690599891380 11101153 10 18337676442157252468 11135609 149 17767662208590060727 11545043 162 18202559562758369224 11809386 21 18335417958888683603 12166972 35 17749670812897014759 12236239 1 18041567919195058484 12553582 1 18198059390483616151 12616971 3 17458639869561594276 12760667 363 18335142042006121771 12788726 201 18408878513280052171 13004483 165 18270399533197542791 13140716 1 18343028821869556873 13540713 5 18261975023218639740 13583140 156 17560510725481019484 13631057 29 18408885152782546258 13782708 43 18060698373778624886 13911987 19 17179424672498270597 14068700 675 18335420226810595279 14347332 77 18410014363871751855 14844126 61 18413106160936888003 14866123 147 18410300207769082643 15042514 8 18412272722844517225 15131766 46 15939831792919914661 15250474 111 18261674792372415258 15439362 3 17693660312109906725 15927050 60 18122348978405789339 16087824 20 18339643331906645821 16992727 255 18189601771497997333 16992752 21 18339371871606045206 17492 89 18411707582125349110 17686467 74 18335977675660405712 1813 80 17913793849140407069 18927931 339 18342461438844682927 19301679 30 18339939176994797727 19427546 20 18408608041419028493 20028762 73 18410857707140934558 21130935 74 18338509739576181090 21236236 1 18411418388791499378 2132832 1 18261395593380400868 21424621 283 17485655849293044273 21478907 32 18339366383165516945 21585481 151 18121490264795282250 21639891 77 18130785650962787121 21703447 108 18267857453608581064 23536364 44 18335125528257334535 23559900 14 18338506551750240633 23622692 118 18408604798565362076 25147074 1 18114195133233643788 255183 313 18197236771461408865 3004659 81 17895467141335455335 329604 57 18335424624809730998 3504750 166 17826781557167108922 3610482 184 17897474759868931244 397830 11 18060126666528643104 4073 2 18339646625507875062 4409770 3 18408603627083983557 463206 1 18120375625390439999 484985 159 18408039611693810239 5104073 3 18342460352788013688 5309563 4 18268152144474247031 5364581 5 18271513291480604576 5924683 9 18411981342871069949 5969126 39 18272079526787808775 6058803 2 18188782651961187124 6691757 9 18198346161086788257 67856867 119 18335424586762265036 77188 2 18195529423071498781 7970288 3 18267303316802041327 > 528.61 15.4 4.65 1 24.67 2.03 -0.03 -13.09 1.45 -10.39 0.8 0.04 -0.32 -1.17 > 1159.705 > 287.2 > 2 5 10 $$$$