33741 -OEChem-04242415373D 44 45 0 1 0 0 0 0 0999 V2000 -1.2421 1.4059 1.6782 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 -0.4131 -1.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -2.3616 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -0.0487 -0.2112 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6980 1.0757 0.3899 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0394 0.4487 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 2.3543 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 1.7118 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 2.8207 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 -1.3078 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 0.6314 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 0.3076 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 0.5554 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 -3.5662 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -2.6794 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -0.0960 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 0.1520 1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 -0.1735 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 -0.8170 -1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 -0.2798 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 0.6499 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 -0.3123 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 2.1932 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2269 3.1721 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 2.0584 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 1.4800 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 3.6888 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 3.1526 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -1.0652 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -1.6550 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 2.2477 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 0.3569 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 0.7945 2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 -3.3426 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -3.9881 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 -4.3348 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 -1.9175 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 -3.5985 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 -2.8360 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 0.0901 2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4445 -0.4794 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -1.0307 -2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9605 -1.7431 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4981 -0.0115 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 31 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 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 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 41 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 M END > 33741 > 0.8 > 1 8 6 14 4 12 16 10 17 11 9 13 3 7 2 15 5 > 19 1 -0.68 10 0.27 11 -0.14 12 -0.15 13 -0.15 14 0.27 15 0.27 16 0.08 17 -0.15 18 -0.15 19 0.28 2 -0.36 3 -0.81 31 0.4 32 0.15 33 0.15 40 0.15 41 0.15 5 0.42 > 5.2 > 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 6 11 12 13 16 17 18 rings 6 4 5 6 7 8 9 rings > 19 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 000083CD00000001 > 63.8339 > 30.446 > 107951 10 17969521315366842595 11640471 11 17313385569895509084 116883 192 18124297557833393975 12202030 40 17845937436959911658 12363563 72 17903337535925082147 12500047 106 18265600010149488928 12553582 1 18116432742190702211 12714826 92 18339929310874020595 12788726 201 17895195532388922691 12841375 5 17181670991853999123 133893 2 17182775468611668777 13538477 17 18040704862142512384 14251764 30 17752787975834026531 14817 1 13526123742251884593 15163728 17 17390786666054213389 15342168 16 14563399266784338692 15669948 3 18186236212610335756 15852999 172 18198045993926387564 15906896 17 17894912884875519297 16752209 62 18261940878517818347 16945 1 18336532855295074657 17357779 13 17985810752225974439 1813 80 18048885379214781395 18186145 218 17915446216942472489 19868273 293 18187926127638332916 200 152 14691988233758231372 20600515 1 18267563789409481528 20645476 183 17822293435863290783 20645477 70 16916775267800600476 20693207 138 18060136548689481476 20871999 31 18335144210468221007 21421566 26 18264787595367911052 21452121 199 17758379061237700243 21731516 1 18046062924249783723 22907989 373 18410583889425443549 23184049 29 18118670243952263561 23366157 5 17034433770966052333 23526113 38 17702926115387052840 23557571 272 18339631360650812408 23559900 14 18342452605062091408 23598288 3 17749393624497962889 2748010 2 18127398158468299459 298252 57 17897151434652162849 458136 41 17761778369218879921 4921388 177 18411709759504625036 6049 1 18131351951153728768 7615 1 17240748602144242872 77492 1 17241037704682450688 81228 2 18339067302827495561 88987 49 18262223452916804480 90525 40 17968373425300537593 9709674 26 18131055061333729180 > 374.29 6.61 3.17 1.68 6.91 2.01 -0.27 1.43 2.56 -4.84 0.31 1.22 0.07 1.04 > 771.871 > 215 > 2 5 10 $$$$