2765 -OEChem-03282410473D 32 34 0 0 0 0 0 0 0999 V2000 -0.1841 -0.5013 -0.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 0.0487 1.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 -0.7649 -0.9419 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 1.8356 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 2.3973 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 2.9801 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 0.4882 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 -0.6226 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 0.3449 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 -1.8744 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 -0.9081 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 -1.3946 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 -2.0177 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 -0.7019 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0535 0.6334 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 0.0574 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 2.0805 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 1.8550 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 2.9812 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 3.9566 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 2.8126 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 1.1990 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -2.7683 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -1.0203 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -2.2999 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -1.6574 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 -2.9943 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 1.7254 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 0.3269 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 -0.5753 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 0.8586 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 0.2137 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 32 1 0 0 0 0 3 14 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 2765 > 0.6 > 1 69 51 75 67 39 30 48 79 70 71 17 62 61 76 40 24 27 49 59 74 31 18 60 41 12 15 38 68 52 34 65 45 47 33 26 3 55 21 11 54 25 7 9 72 22 64 5 16 43 46 44 10 2 77 8 56 63 29 57 37 20 4 28 42 19 78 13 14 23 32 35 66 50 36 58 6 73 53 > 26 1 -0.36 10 -0.15 11 -0.15 12 0.34 13 -0.15 14 0.44 15 0.37 16 0.25 17 0.1 18 0.1 19 0.1 2 -0.82 20 0.1 21 0.1 22 0.15 23 0.15 24 0.15 27 0.15 3 -0.7 32 0.4 4 -0.07 5 -0.2 6 -0.2 7 -0.03 8 0.08 9 -0.15 > 5.2 > 5 1 1 acceptor 1 2 donor 3 2 3 14 cation 5 2 3 14 15 16 rings 6 7 8 9 10 11 13 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000ACD00000001 > 53.71 > 25.371 > 10062212 137 18060135458031369799 10130415 120 18333730204318822698 104564 63 18195535800559544900 10688039 33 17895763889769927773 10980938 120 18409448115578457054 11086676 242 18336835199443971632 11471102 20 18408037424901088510 116883 192 18053387595915202878 12507557 5 18411416233023813579 13132413 78 18342176635463749512 13134695 92 18408878525547710404 13140716 1 18192992840670390840 13922767 16 18335137592113547679 14790565 3 18120377811845298404 15042514 8 17327737298068993546 15442244 35 18412264995501714225 15501101 241 18113897182398050926 15848700 24 18341048523854211774 17041 49 18411984649995777415 17492 89 18271525411424834327 17802600 8 18409162212791359013 192875 21 18273208699528471225 20559304 39 18411426119637660676 20671657 1 18267868452592252548 21524375 3 17622732337399439588 21639500 275 18338223981471895663 21665062 11 18338529572494989273 22094290 62 18339926012264972324 2255824 54 18337957912484983244 22892500 29 18335131024997717743 23184049 59 18412544288540307422 23402539 116 18199739276156289422 23598291 2 18057877124923724566 2748010 2 18122615068634942596 305870 269 18050002495881705568 350125 39 17830745605047653858 4175511 71 18339653247619101084 474 4 18266454497839939745 5939293 188 18341614849604565156 7364860 26 18340203106665256364 74978 22 18339363075397276807 7832392 63 18341610473001378502 81228 2 17903368008917844546 84936 182 17913769693606719480 9971528 1 18272651216931235318 9981440 41 17547840215043349216 > 313.44 7.43 2.61 0.86 6.67 1.76 -0.05 -1.48 -0.8 -2.23 -0.14 0.46 0.03 -0.54 > 665.691 > 177.3 > 2 5 10 $$$$