56642876 -OEChem-05032418503D 44 46 0 0 0 0 0 0 0999 V2000 -0.8291 -0.8874 1.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 3.0716 0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 -2.1030 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 1.3655 -0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 0.1172 -0.6208 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -0.3154 -0.4879 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1831 -0.5182 0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -0.5586 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 0.2884 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8581 0.0304 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 0.2701 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 1.6646 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 1.2364 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9205 2.1481 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -1.9562 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -0.2232 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9620 -0.8116 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 -1.1666 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 0.5547 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2886 -1.4527 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 -2.7745 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 2.7072 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 -2.2011 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7777 0.7878 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 3.6216 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -2.8951 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 2.3417 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -2.4412 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9550 -0.3872 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 1.5823 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 2.9562 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 3.3103 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 -3.8540 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 0.6533 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5939 1.5014 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7119 -2.8321 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 -1.3155 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5918 4.0445 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2037 3.8529 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 4.1073 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7834 -2.9768 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 -3.3655 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 -3.4143 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 4.0219 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 44 1 0 0 0 0 3 18 2 0 0 0 0 4 10 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 34 1 0 0 0 0 6 19 1 0 0 0 0 6 37 1 0 0 0 0 7 20 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 22 1 0 0 0 0 13 24 2 0 0 0 0 14 25 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 17 23 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 19 30 1 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 36 1 0 0 0 0 24 35 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 56642876 > 0.8 > 1 39 34 14 9 48 59 64 46 13 63 15 8 61 50 60 55 12 38 6 53 49 4 17 41 36 56 37 29 54 40 10 57 33 16 44 62 7 45 5 51 2 27 30 3 42 65 52 35 43 21 25 23 11 31 47 58 28 18 22 24 20 19 32 26 > 35 1 -0.57 10 0.31 11 0.01 12 -0.15 13 -0.14 14 0.17 15 -0.15 16 0.54 17 -0.15 18 0.56 19 -0.05 2 -0.68 20 0.39 21 -0.15 22 0.42 23 -0.15 24 0.02 25 0.14 26 0.06 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.4 4 -0.62 44 0.4 5 -0.41 6 -0.52 7 -0.62 9 0.09 > 5 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 4 8 9 10 12 14 rings 6 7 11 13 18 20 24 rings 6 8 10 15 17 21 23 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 75 > 03604D3C00000001 > 79.3328 > 57.382 > 10319926 262 18341319016319907008 10411042 1 18194120953409160811 10595046 47 18409450318807048052 11405975 8 18410013204288532728 11524674 6 16559033813928384535 12107183 9 17903634077535667546 12166972 35 18335988644236934796 13073987 5 18410572881729925992 13167823 11 18410291415037662558 13533116 47 18409730694572895690 13583140 156 17989479723447845245 14347332 77 18411979187235207321 15183329 4 18408323267917684898 15361156 5 17896054173739698308 15419008 42 17912642402156236614 17492 89 18410013273013615335 17844677 252 18411143532195985012 17857418 61 18409730668376090310 18681886 176 18343015580617141770 18927931 339 18409456895024684935 19489759 90 18260830410359969953 19958102 18 18187076265717967735 21065198 57 18410293601333973004 21236236 1 18411700976739583733 21315763 129 18410573972620081148 21315764 268 18410007762523089125 23081809 10 17894638024269769910 23522609 53 17842868717698952857 23559900 14 18411410748414101049 23569943 247 17024578985305845618 3004659 81 18334294267038136290 32027 91 17697610887385465814 329604 57 18201442509862112321 34797466 226 17917159384965140732 4073 2 18113624525321826626 4144715 1 18339933610109591738 4214541 1 18410293584164633821 497634 4 18334574633871041477 5104073 3 18343023285012530416 5283173 99 18410573959556071697 67856867 119 18337111266956720900 7495541 125 17775564281697769816 77296 10 18410576184179987974 9971528 1 17822294604284455844 > 497.54 17.67 3.56 0.72 6.62 1.34 0.07 -4.37 -0.56 -0.95 0.13 0.02 0.02 0.18 > 1083.468 > 268.2 > 2 5 10 $$$$