7299191 -OEChem-04252409333D 55 59 0 0 0 0 0 0 0999 V2000 7.0760 -0.0038 0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -1.0787 0.6834 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 0.8242 0.1846 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 0.5051 -0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8801 2.3784 -0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 2.5978 -0.2415 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 -1.9381 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -3.1100 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -2.4258 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 -4.1212 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 -3.4394 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 -4.6043 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 0.2442 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 1.1899 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 1.0163 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 2.1174 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8518 -0.8290 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 1.3289 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 0.6749 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2998 -0.7107 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 1.3317 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 0.3933 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 0.5913 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 1.2701 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 0.4207 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 1.0996 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2717 2.9991 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6894 1.2782 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 -1.4182 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -2.7423 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 -3.6271 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 -1.5865 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 -2.9000 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 -3.6808 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -4.9796 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4313 -3.8203 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 -2.9448 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 -5.2753 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 -5.1887 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 -1.5648 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 -1.3365 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 -1.4425 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 2.3637 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1525 0.9111 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7365 -1.7073 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3698 -0.2000 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6678 1.8549 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 1.8479 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8758 -0.6288 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 0.3952 -2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 1.5985 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6688 0.1027 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 1.2932 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0811 4.0376 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7225 0.9759 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 40 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 14 1 0 0 0 0 5 16 2 0 0 0 0 6 27 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 28 2 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 7299191 > 0.8 > 1 25 2 40 16 42 45 5 26 39 34 6 9 19 46 15 43 37 30 18 14 38 8 20 41 33 44 28 13 17 27 3 36 32 29 22 21 10 24 35 11 31 23 7 12 4 > 31 1 -0.56 13 -0.07 14 0.17 15 0.05 16 0.1 17 0.37 18 0.37 19 0.1 2 -0.85 20 0.28 21 0.28 22 -0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.47 28 0.02 3 0.33 4 -0.84 40 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.06 55 0.15 6 -0.62 7 0.37 > 6.4 > 11 1 1 acceptor 1 2 cation 1 2 donor 1 4 cation 1 6 acceptor 3 3 5 16 cation 5 3 5 13 14 16 rings 6 1 4 17 18 20 21 rings 6 15 19 23 24 25 26 rings 6 3 6 16 22 27 28 rings 6 7 8 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 006F607700000001 > 84.3815 > 55.944 > 10119406 146 18340491071649450782 10254770 206 17832135032092228418 10411042 1 17833831956015774035 107951 10 18333735697471737842 10906281 52 17703527522810620840 10940486 97 18261682583385205084 11007060 377 18341891909270525897 11045977 3 18273495689496527584 11524674 6 17988921150377601790 11578080 2 17487892534767654976 11796584 16 18412826885521392642 11991303 11 18334857220938255511 12236239 1 17240769466816318012 12293681 160 17845368860758043785 12549972 3 17703212040287486328 12597179 24 18201440246572531630 12616971 3 17167863102079385012 12643181 29 18412829054527687678 12788726 201 17900557966519712639 13150687 139 18271806766310473543 13583140 156 17845933060931614544 14028597 1 17773042947491632881 14068700 686 17764584718130429408 14659021 117 18050556641463725138 14790565 3 18194682562119138393 14844126 61 18268146642072488778 14856354 85 16443357459080408672 14866123 147 18410009974674261827 15042514 8 18264776635181336699 15131766 46 15070622814183231134 15230672 131 18335701577993552506 15439362 3 17974001744415290765 15849732 13 17966972711953744589 15927050 60 18411133611033255355 18681886 176 18259983773427566553 19141452 34 18334858329356334900 20197701 30 18337110051712798815 20554085 129 18128233615855371409 20681677 155 18408038520460608016 21033648 29 18340752759152997208 21133410 171 17259562457604666426 21133410 52 15680537565577643164 21133665 82 18268154150403134150 21703447 108 17910096247085882722 21781051 124 18043559220725984763 21781055 127 18052569619146435333 23536364 44 18122036949274569327 23559900 14 18272083925056301152 23598288 3 17823719622729961529 249057 3 18334861606691071772 255183 313 18341067284693380083 283562 15 18199188387041371433 3178227 256 18337404781470782017 3298306 158 18339643313354763007 3383291 50 18335422421729411515 3610482 184 17895490223301568164 38695281 34 18337390414440724723 4015057 19 17632283623064116192 4017518 198 18339928117269336462 4073 2 18410854404658132840 44062 13 18340491157595833706 4408954 64 16520510349469357363 513202 73 18191316076970223147 5171179 24 17628063809094961368 5265222 85 18337685204079641532 5309563 4 17761775465610556362 5364581 5 18053370279108849424 5385378 56 18121227472345351937 59025328 239 16765324391389603871 5924683 9 18269271429872581758 59755656 520 18411130316866393829 613672 6 17546426239001192538 6669772 16 18271529672010942303 7226269 152 18202003204994698017 9981440 41 18261965029377725033 > 545.45 13.7 4.62 1.12 20.76 6.17 0.03 -7.63 0.26 -7.74 -0.05 0.17 0.52 0.83 > 1189.186 > 296 > 2 5 10 $$$$