74318 -OEChem-10201916033D 24 26 0 0 0 0 0 0 0999 V2000 -0.0294 2.5795 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 1.6310 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 0.6854 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 0.6819 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 -0.6417 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 -0.6438 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 0.9891 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 0.9809 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -1.6802 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 -1.6856 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 -0.0581 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4368 -0.0694 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 -1.3795 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 -1.3895 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 2.1286 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 2.0079 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8767 1.9989 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 -2.7053 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 -2.7095 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 0.1493 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 0.1345 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7259 -2.1781 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7152 -2.1906 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 3.0357 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 74318 > 0.4 > 1 > 21 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 3 -0.14 4 -0.14 7 -0.15 8 -0.15 9 -0.15 > 0.2 > 5 1 1 acceptor 1 1 donor 5 2 3 4 5 6 rings 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001224E00000001 > 48.126 > 25.535 > 10130415 120 18408601452754099099 10608611 8 18408317795892050845 108231 29 18340208599754296440 10967382 1 18265897049728964542 11132069 177 18410004446823738450 11471102 20 18408880754698930063 11769659 78 18334288756130865222 11806522 49 18194115441984691543 12032990 46 18410580582253171694 12382932 28 18412544297140544778 13140716 1 18410010992259205634 14144814 61 18409730659854480715 14325111 11 18408323289144367524 15001771 113 18338522932580979536 15196674 1 18409167714074674870 15375462 189 18260552199305359563 15442244 35 18121217580534359666 15536298 74 18413389847890113350 16945 1 18334294262178575652 17844478 74 17822300071756613653 193761 8 17474387976573373767 19591789 44 15738838060800398533 200 152 18130496522770722055 20201158 50 18408039610870838287 20510252 161 18199466571581931704 20588541 1 18408324410252242015 21267235 1 18409176501593911494 21501502 16 18408605876580969871 22721475 48 18335706073916300407 2334 1 18410012169080224830 23402539 116 18271794679802847767 23463225 33 18408041805767756302 23552423 10 18187367657314643910 23559900 14 18340198576049895458 2748010 2 18410571803355628670 3312278 4 18409452470601403098 335352 9 18049158869519793199 34934 24 18411972581148342158 5104073 3 18408603660325059498 528886 8 18410288120850227770 53812653 166 18269833275718636792 5493415 88 18337670944176457715 63268167 104 18410015463588906577 7364860 26 18197779023065077161 81228 2 18195256524453063632 8809292 202 18259990378791485650 > 282.24 5.24 2.11 0.66 0.02 0.44 0.01 -1.33 -0.14 -0.01 0.27 0 0.09 0 > 636.974 > 150.5 > 2 5 10 $$$$