60451300 -OEChem-05142406563D 41 43 0 0 0 0 0 0 0999 V2000 3.6013 -1.9376 -0.5083 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 0.0605 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3137 -1.2520 0.9655 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4808 -0.3246 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3354 0.5512 0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6920 0.2665 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0354 -1.0528 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0505 0.7413 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 1.1740 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 -0.5286 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3684 -1.4942 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 -0.5759 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 0.3107 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 0.1428 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -0.6178 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 0.3991 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -0.9326 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 1.4701 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1358 1.7027 0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 -1.0167 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 1.3862 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 1.1698 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3813 0.6884 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3219 -0.3304 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 2.2034 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6234 -2.5210 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 -0.9095 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 -1.5850 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 1.3814 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -1.8582 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 2.4468 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9764 1.1914 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7782 2.4619 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5004 2.2044 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5418 1.6536 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0723 1.9001 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 -1.9872 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 2.3099 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0125 1.5214 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8426 0.2109 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2688 -1.9056 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 3 41 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 60451300 > 0.8 > 1 29 18 22 2 15 32 28 25 12 19 23 11 13 8 31 24 16 7 9 3 21 20 27 17 10 4 26 14 30 5 6 > 34 1 -0.08 10 0.33 11 -0.15 12 -0.15 13 0.03 14 0.08 15 -0.11 16 -0.18 17 -0.15 18 -0.15 19 0.14 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.06 24 0.66 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 37 0.15 38 0.15 4 -0.57 41 0.5 5 -0.57 6 0.23 7 0.04 8 -0.14 9 -0.15 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 24 anion 5 1 5 6 7 10 rings 6 13 14 17 18 20 21 rings 6 6 7 8 9 11 12 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039A69E400000001 > 62.6563 > 40.727 > 10 15 18334857225053718138 10066227 49 11097844182141842592 10299344 5 17632856425529504791 106641 1 18343305890541617971 11181472 205 14764083228487086434 11315181 36 17489866056046695111 11524674 6 15574720179346041137 11638347 137 17458336413400964938 11719270 70 12107782996044938888 12730499 353 18410855426570724966 13073987 5 18261670351011909620 13533116 47 16988280868115038574 13685833 64 18334577927604379508 13914758 101 12679465270354669839 14251764 18 17346880048568090129 14251764 46 17240482503039558607 14461889 52 18040437689549465666 14617042 71 18059288890282719472 14849402 71 17846214513848602641 14856354 85 15913319218217070941 14933364 13 18341890784242223660 15183329 4 17060052627836632521 15510794 2 18333730192082851815 15690457 1 14273451492241089720 15706992 2 15697732484416992027 17093844 174 18113899335110602301 18335252 98 18408044009376311419 18608769 82 18334013912974179915 195137 175 16917350346256434097 20157964 124 18272086090051776702 20281389 69 18408598141930724636 21033648 29 18129083680683646226 21095123 145 16200148846624814511 21095123 293 16200159785542436641 21130935 74 18189053105550682507 21267235 1 18334580122359067756 21521721 280 18272932734905215274 21792934 111 18333448747081670429 220451 1 16917341520103844343 22224240 67 16660642960093901354 23559900 14 18270386300071332136 28498 318 9223234052978715824 3383291 50 17749396987932525579 34797466 226 17918276437935504100 3545911 37 18411133615612111140 4073 2 18261392282704420306 4339292 15 16732985380069689563 445580 37 13973973094957341003 5104073 3 18263361382631125296 5719381 82 16588316025285164155 5758199 1 17703789227878391806 59682541 35 18334859454194570537 9953998 17 18260271837769488345 > 475.17 26.93 1.62 1 9.21 0.06 0.29 -2.57 8.98 -1.74 -0.05 1.6 0.01 1.79 > 1011.629 > 265.3 > 2 5 10 $$$$