4471766 -OEChem-04192422013D 46 48 0 0 0 0 0 0 0999 V2000 2.5949 1.9862 0.2311 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 2.8109 -1.4471 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 -2.1063 -0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 -2.9081 0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -0.8988 0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 0.4973 0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 1.1159 -0.4307 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5547 -0.1771 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 -0.9932 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5783 1.1186 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -0.1295 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 2.0361 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 1.2454 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -0.5735 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 0.4734 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -1.9461 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 1.4273 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 -3.4464 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 0.0234 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9133 0.0418 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 -1.1563 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5653 1.2562 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6724 0.0754 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9899 -1.1394 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 1.2731 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1636 0.0937 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 0.0757 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4343 -0.7869 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 -1.7812 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3603 -1.4817 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5181 1.6553 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5456 0.8639 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3112 2.8235 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 2.5226 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 -0.4018 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 1.7841 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 -3.4067 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -4.0405 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 -3.8972 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 -2.1103 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0535 2.2127 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5338 -2.0792 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4809 2.2262 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5445 0.1545 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5674 -0.8087 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5449 0.9493 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 17 2 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 35 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 4471766 > 0.8 > 1 21 25 10 27 18 12 17 5 9 19 28 29 22 4 20 13 14 16 11 26 7 3 23 2 6 15 8 24 > 30 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 17 0.5 18 0.28 19 0.54 2 -0.38 20 0.09 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 3 -0.43 35 0.37 36 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.49 7 -0.49 9 0.18 > 7.8 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 11 13 14 15 rings 6 20 21 22 23 24 25 rings 6 8 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 00443BD600000001 > 76.8823 > 40.689 > 10 15 18335413613157396352 10050765 1 18122626054702765288 10165383 225 18342737451498939456 10411042 1 17980483352835396894 10835480 77 18337947888654157421 10906281 52 18041581194311164549 11315181 36 18273217517586979705 11421498 54 16845299280806270546 11719270 70 18342454829227961866 11963148 33 18187358852943898434 12107183 9 17622453744714952801 12236239 1 17775283876342079813 12516196 113 18410011044031194157 12596602 18 17703794725610415961 12838862 33 18340751711143013953 13073987 5 18339083692728951001 13383665 225 17897183350617632220 13402501 40 18334858320280954120 13533116 47 18201438052207850249 1361 2 18410292514844760979 13685833 64 18333453149137883241 14117953 113 18408889537696021852 14251764 18 18413672422494834169 1454969 45 18408325514254133236 14790565 3 18339644550775011604 15183329 4 18408603643704547449 15849732 13 18409448107315700333 16120349 18 18412259571517656249 16992610 120 18264219174871808276 1813 80 17240771653397381293 20642791 13 18188493458717333397 21033648 29 18128806616116317208 21197605 99 18339365287390317427 21267235 1 18334862709727299340 21344244 181 17632309947657165238 21521721 280 18272087240696992872 21623969 137 18411139125659558335 22224240 67 18272365403842149434 22956985 138 17535172368846404842 23559900 14 18339075016795091809 239999 70 18202008694342567654 3004659 81 17748828526866078212 3178227 256 18411135853348386936 335352 9 18411139160261929014 350125 39 18411417307008639828 3633792 109 18270963449840612401 4073 2 18187088398878928475 4093350 32 17203611463350795102 4325135 7 17822012016710820148 4340502 62 18201719565754915820 5104073 3 18265890263786398896 5486654 2 18342744052583974916 5758199 1 18272651281355796848 58260988 647 16485871116542036062 59755656 215 18335704918823370334 > 515.2 18.93 2.88 0.84 18.64 1.4 -0.17 -2.26 3.82 -2.21 -0.89 -0.14 -0.14 0.61 > 1078.189 > 293.6 > 2 5 10 $$$$