65047 -OEChem-03282418013D 47 51 0 0 0 0 0 0 0999 V2000 -0.0003 1.8546 1.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.9017 0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 4.1200 2.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 -2.2094 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7054 -2.2084 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 -1.8213 -1.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8965 -1.8233 -1.7379 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.9917 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.9969 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 0.1474 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 0.1476 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 3.2753 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 -1.2329 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -1.2326 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 3.1914 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.8108 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 0.7177 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 0.7183 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 4.4107 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 -2.0219 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 -2.0212 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 -0.0708 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 -0.0698 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.9403 -2.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 -1.4405 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -1.4395 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 4.2316 -2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3015 -2.3346 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3025 -2.3337 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5255 -3.1967 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 -3.1960 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8162 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 1.7863 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 1.7868 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 5.4056 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 -3.0928 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 -3.0921 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 0.3932 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 0.3943 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.8194 -3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 5.0971 -2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2496 -4.1927 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9773 -3.2917 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2523 -2.7352 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2486 -2.7398 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9850 -3.2817 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2486 -4.1949 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 16 24 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 34 1 0 0 0 0 19 27 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 36 1 0 0 0 0 21 26 2 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 24 27 2 0 0 0 0 24 40 1 0 0 0 0 27 41 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > 65047 > 0.8 > 1 13 11 4 3 6 15 8 5 14 12 2 16 9 10 7 > 41 1 -0.43 10 -0.14 11 -0.14 12 0.09 13 0.08 14 0.08 15 0.63 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.66 29 0.66 3 -0.57 30 0.06 31 0.06 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.23 40 0.15 41 0.15 5 -0.23 6 -0.57 7 -0.57 8 0.71 9 -0.14 > 4.4 > 9 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 acceptor 5 1 8 9 12 15 rings 6 10 13 17 20 22 25 rings 6 11 14 18 21 23 26 rings 6 2 8 10 11 13 14 rings 6 9 12 16 19 24 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000FE1700000001 > 100.2809 > 45.821 > 10165383 225 17617674154811001664 10411042 1 18343021094564014963 105312 117 17613439940100930740 10930396 42 17827883469571127088 11331351 85 18202010893518589403 11443803 9 14975166633533392049 11477941 20 17969237659479695790 11497681 19 18342744010040607654 11582403 64 15691803044956011441 11640471 11 15659139922039270309 12160290 23 17978767048651581290 12166972 35 18337674221722229859 12342043 65 17703230607991165106 12788726 201 17751078003239217120 13009979 54 18341630212802647913 131258 43 18197243497205737742 13140716 1 18341332201737676058 133893 2 18044955690566098337 13540713 4 18127954344913866586 13540713 5 18127711503152074747 14068700 675 18261675883431174542 14347332 77 18264488387110291634 14508225 48 18335139778299406782 14556957 393 17750538216414078630 14955137 171 18263950820069984425 17686467 74 18335707144455550722 1813 80 18260545653706556834 19246450 95 10950100464419542678 20600515 1 18337122223297135842 21049683 118 8502089570340244238 21120745 212 18194990507459543364 21641784 216 18115605755117533430 22907989 373 18043530500073844348 23419403 2 18122875828731813293 23559900 14 18116428348887583715 24771750 20 17394745307198147308 24893989 43 13886977943619242087 249057 3 18411697665778948903 25222932 49 16550860276473760223 283562 15 18263362504108849650 3388396 114 17824575000486517804 350125 39 18121508955816817800 4394409 98 16957069281109767172 4409770 3 17973714784221803333 46194498 28 17679288918246921487 497634 4 18197230152932187452 5080951 261 17841968041413436974 5081480 168 17823962623674894327 5219985 9 18410295804446883355 57527585 103 17911772718856493408 6700243 42 17839773403609190934 70251023 43 18410573968578874098 7237137 82 18191033309529466182 > 596.88 10.58 5.83 1.83 0.01 5.81 -0.71 -20.63 -3.38 0 -1.82 0 2.03 0 > 1349.401 > 309.4 > 2 5 10 $$$$