16353519 -OEChem-04232420113D 44 47 0 0 0 0 0 0 0999 V2000 -1.1498 -1.9315 1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.7752 -0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 1.6733 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 -1.0724 -0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 -1.7199 0.8016 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 1.3559 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 -0.1038 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 2.2171 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 0.3156 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -0.5731 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -0.2037 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 1.9185 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 3.6063 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 -1.1308 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7427 3.3055 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 4.1473 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 -1.9820 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7773 0.6719 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 -1.6454 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 -1.4139 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 0.1705 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 -2.1790 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2361 -1.3012 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1465 -0.6232 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2937 -0.1136 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6651 -1.2068 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5652 -0.4062 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -1.6488 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 2.3332 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 1.2997 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 4.2740 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 3.7283 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 5.2246 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -0.3690 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 -2.9448 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 -2.1548 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 1.7505 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 -2.3729 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 0.8128 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 -3.2515 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 -0.3987 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9745 0.5110 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 -1.4642 2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4531 -0.0197 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 23 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 4 34 1 0 0 0 0 5 20 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 28 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 16353519 > 0.8 > 3 35 42 39 33 24 26 23 21 25 27 20 10 31 32 36 8 17 22 38 30 43 16 6 18 40 19 12 7 11 2 34 4 29 1 41 15 28 9 5 14 13 37 > 41 1 -0.57 10 -0.15 12 -0.15 13 -0.15 14 0.62 15 -0.15 16 -0.15 17 0.44 18 -0.15 19 -0.15 2 -0.57 20 0.17 21 -0.14 22 -0.14 23 0.54 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.15 29 0.4 3 -0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 0.03 7 -0.01 8 0.1 9 0.1 > 4.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 6 11 18 19 21 22 23 rings 6 3 6 7 8 9 10 rings 6 5 20 24 25 26 27 rings 6 6 8 12 13 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 00F988EF00000003 > 90.8384 > 50.771 > 10411042 1 18411136960874682720 10906281 52 18268447865302928078 11135609 187 17973730478492272196 11135926 11 18121773104611269596 11265709 11 18411418423235711796 11421498 54 13479394064332312389 12107183 9 18271534165163275323 12166972 35 17748829626873208476 12422481 6 17703797972632026511 12516196 113 18410572915799968818 12645989 146 18341324596284583279 12760667 363 18413386527500760951 12788726 201 18335132047326807730 13004483 165 18341040874596487686 13590594 115 18411420622628745873 14068700 675 17846775226640643801 14675019 173 17749394767656343285 14840074 17 17989203763404822286 15021287 119 18272087249413722783 15042514 8 18339925892117222952 15064986 266 18335995173208982770 15081414 286 18265893742789380113 15131766 46 15265060446692388602 15183329 4 18412538808378562511 15276724 80 18413669115074727820 15420108 30 17696769765701441689 16087824 20 18267021662206766085 16126227 98 8790591629186142510 17492 89 18194964033524094150 17980427 23 17489322905454964169 20832881 197 18335983142372538579 21236236 1 18341332193569909425 21267235 1 18410860936992458886 21279426 13 18334006194896596677 21478907 32 18339077094999684172 21641784 216 18115040636105667476 21792934 111 18340758291265384192 21792961 116 18114453470799524447 23536364 44 18262506001582533693 23559900 14 18267296710861836472 23845131 108 17407691614202728825 24771293 8 17985252217994915880 24771750 20 17466238843197455020 25147074 1 18338252508887944156 3004659 81 18040994051487206526 3103668 31 18262231098296864749 335352 9 18411696595967907373 437815 12 18335138713358526767 463206 1 18337668749807632254 5104073 3 18271797970760510418 513202 73 18268436724089716427 58902169 19 18058998606585469583 5969126 39 18412260597655721628 59755656 215 18336264561573417742 6009941 240 17821730507975621139 > 528.97 16.05 3.75 0.9 3.68 4.76 0 -12.79 0.22 -0.05 0.07 -1.31 -0.36 0.06 > 1168.712 > 280.6 > 2 5 10 $$$$