62690568 -OEChem-03282416513D 33 34 0 0 0 0 0 0 0999 V2000 -5.2465 -0.0647 0.5065 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0402 0.7437 -0.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5787 -1.4685 0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 -1.6639 -0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 0.3116 -1.1181 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2026 0.7089 2.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 -0.8533 0.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 0.2226 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 0.0459 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 -0.1166 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.1515 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -0.9713 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 1.2397 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 -0.8829 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 -0.6032 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 0.0750 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 1.2948 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7438 -0.9584 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0631 1.4418 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8722 0.3473 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 0.8146 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 -0.8611 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 1.9583 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 -1.8376 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 2.1077 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.7084 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 1.1526 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 2.1355 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 -1.9343 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 1.6361 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3219 0.1235 2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2134 2.3832 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6758 0.4102 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 27 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 18 1 0 0 0 0 7 20 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 62690568 > 0.8 > 5 54 55 20 46 12 22 45 16 1 40 28 30 34 50 51 7 4 31 42 44 26 33 32 29 43 10 38 41 14 47 48 25 27 2 6 39 52 56 35 24 11 3 15 23 49 8 18 53 36 9 37 13 19 17 21 > 31 1 1.45 10 0.2 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.57 16 -0.14 17 -0.15 18 0.16 19 -0.15 2 -0.65 20 0.16 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.65 30 0.42 31 0.42 32 0.15 33 0.15 4 -0.57 5 -0.55 6 -0.98 7 -0.62 8 0.12 9 -0.01 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 7 16 17 18 19 20 rings 6 8 9 11 12 13 14 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03BC950800000005 > 37.5937 > 40.615 > 10 15 18336541703122876824 10498660 4 13183020722551193122 10554248 39 13901077570170112949 10591671 39 13470682672777243541 10670039 82 14045478743016871098 10688039 33 18410853240153296824 11796584 16 15068343423362238529 12236239 1 16226049993803799397 12403259 415 18410291381157738740 12596602 18 18411701006134455585 12616971 3 17530965825439749934 12670543 26 9007067858912046055 13167372 99 16988568957314472064 13533116 47 18341334375561371958 13668630 136 14273455860275272144 13862211 1 17531250590925807387 13914758 101 15647322032167082463 13955234 65 17560529387177906910 14251718 22 13110959833972655949 14251752 14 14996272609905512567 14251764 18 17458063777213754214 14251764 75 17556286599798535552 14341114 176 18335137592620125164 14366163 111 13542463176973468758 14528608 73 13470687048889605194 15048467 5 15051731988725638720 15183329 4 7925644301414806703 15188451 53 17313375747257531456 15348495 7 18261957452316741600 17349148 13 16732989721047015086 17834072 8 9943806698780274188 17857418 61 15502373426423724240 17870717 6 9511461143353897513 1813 80 15140960609227589854 18222031 100 15574433215622431446 18785283 64 18197498638989558449 19489759 90 17095238108238133941 19784866 240 14490192700059021119 200 152 13334735734776626029 20281389 69 15410894037417684811 21150785 3 14261342553836923365 22079108 93 17917993909811090911 221357 26 8790888479860871198 22224240 67 18060140942931817639 22849339 104 11383539144382825541 23081809 10 16950573198576227303 23402539 116 17967249810875589375 23522609 53 13479993207965224623 23559900 14 18339381702928909758 25122255 55 15430046430525238617 2767999 5 15985103015803723528 2871803 45 8646496241204595420 2916195 48 17847062181594300947 29717793 49 11818990764923954522 300161 21 14405181755481987636 3004659 81 16225770714009122678 312425 54 18408892806398521947 3472631 163 14692280803305153536 34797466 226 10519696834845891810 351380 3 15285354016425472120 4340502 62 18273500069593231310 465052 167 15502096345705018178 474 4 16917065594715275500 5104073 3 18190746332425193657 5374978 207 18113339734519405188 542803 24 16343704330729499095 543368 44 15123501536624153833 559249 180 16153698800476279149 5924683 9 18268422606558699015 59682541 52 10737554055540360577 7970288 3 14996272601268352440 960060 61 7925912586889764704 > 382.89 16.04 1.39 1.35 0.23 0.09 -0.07 2.91 -6.95 -0.63 -0.21 0.29 0.23 0.75 > 800.916 > 216.3 > 2 5 10 $$$$