105074 -OEChem-05122404453D 59 62 0 1 0 0 0 0 0999 V2000 -6.2536 0.4313 0.1770 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2302 -0.8332 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6542 0.0668 -0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7124 -0.2146 -0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2644 0.8217 1.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9473 1.4089 -0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 -0.1769 -0.0197 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5406 0.9801 0.3588 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1312 0.8254 -0.2213 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5134 -0.5182 0.2643 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9299 -0.7435 -0.3414 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9049 -1.4633 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 0.3259 0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4751 -1.7242 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 2.2273 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 1.8445 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 2.0010 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 0.5444 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6855 -0.3486 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 -1.8589 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 1.7486 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 -1.1745 -1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 0.4174 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 -2.0038 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 -0.3483 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 -0.6782 0.3898 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4842 -1.5572 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 0.9861 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 0.8285 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -0.4133 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 -1.3959 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5312 -2.3271 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 0.1902 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 -2.0131 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -2.5958 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 3.1054 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2731 2.4673 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 2.1514 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1043 2.3810 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 2.8918 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 2.2422 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3169 -1.2188 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -0.5081 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1635 0.5217 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 -1.6517 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -2.8290 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 2.6243 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -2.1667 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -1.2355 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 -0.4705 -2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 1.3823 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 0.2312 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 -2.3828 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -2.7598 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 -0.3937 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 -1.3017 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 -2.3721 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4555 -1.8870 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7464 -0.7737 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 26 1 0 0 0 0 3 25 2 0 0 0 0 4 59 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 M END > 105074 > 0.8 > 1 5 3 4 2 6 > 17 1 1.67 11 0.14 13 0.06 17 0.14 18 -0.28 2 -0.46 21 -0.29 23 0.14 25 0.45 26 0.28 27 0.06 3 -0.57 4 -0.68 47 0.15 5 -0.65 59 0.5 6 -0.65 > 5 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 4 5 6 anion 5 7 8 13 15 16 rings 6 11 18 20 23 24 26 rings 6 7 8 9 10 12 14 rings 6 9 10 11 17 18 21 rings > 27 > 7 > 0 > 0 > 0 > 0 > 1 > 3 > 00019A7200000001 > 74.5698 > 45.826 > 10906281 52 18339942466606625059 11089746 13 17346594192619366185 11578080 2 13697023785184134772 12011746 2 18413108359843813037 12166972 35 17676489445625804276 12236239 1 18060136574047633507 12403259 415 18113606907313204876 12516196 113 17918272056446688009 12788726 201 18129941170335041809 12838862 33 18338217328261741672 13140716 1 18267583687754872296 13533116 47 17895185568086109650 14251764 18 18412262852866901955 14341114 176 18333731330022110968 14790565 3 18411703226938885201 14856354 85 14707215409826514035 15142383 8 17458336425320593349 15183329 4 18411136931348008113 15196674 1 18337952410642270522 15238133 3 18261119585791023613 15849732 13 17632576067534363669 19141452 34 17846214505268671526 21033648 29 17846204618264492882 21130935 74 18341610447205558610 21150785 3 12175616283081865995 21267235 1 18410294679882311282 21279426 13 18265613178793505877 21421861 104 18041265591877625130 21781051 124 17750537172283597746 21792934 111 18339911654221470473 23402539 116 18272926150356171807 23522609 53 18191615062059243636 23559900 14 18336822095620239752 2838139 119 18272646849239768893 3004659 81 18259701211892162640 335352 9 18410011056715110150 34934 24 18340482360969912095 350125 39 18408039593996911252 3545911 37 18334856108409765366 3633792 109 16343153428381116599 3680242 22 18334856104230810682 4073 2 17968380172863348466 4093350 32 16916795024244292215 4340502 62 17313103046920268451 5104073 3 18338515360374263482 59755656 215 18408605829589790622 59755656 520 18114175354761818435 7226269 152 18412263926587880601 > 530.15 16.78 2.09 1.05 10.87 0.24 0.25 0.54 -2.19 -0.7 -0.21 -0.05 -0.17 -0.19 > 1113.349 > 302.8 > 2 5 10 $$$$