11293 -OEChem-10101915043D 39 41 0 0 0 0 0 0 0999 V2000 -4.9655 2.7227 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.6707 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -5.4649 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 0.0188 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 0.7299 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 0.7163 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.3244 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8887 1.0493 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 1.0273 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 1.0468 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 1.0293 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 -2.0509 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -2.0627 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 1.7164 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 1.6816 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1141 1.7138 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 1.6835 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 2.0487 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 2.0097 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 -3.3900 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2598 -3.4021 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 -4.1700 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 0.7953 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 0.7765 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 0.7908 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 0.7799 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 -1.5523 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 -1.5736 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5811 1.9715 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 1.9301 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5814 1.9670 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 1.9335 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -3.9310 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 -3.9605 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4096 2.9647 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4095 2.9666 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 2.9098 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 2.9084 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -5.8106 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 19 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 22 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 16 2 0 0 0 0 10 25 1 0 0 0 0 11 17 2 0 0 0 0 11 26 1 0 0 0 0 12 20 2 0 0 0 0 12 27 1 0 0 0 0 13 21 2 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 M END > 11293 > 0.6 > 1 > 38 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.9 20 -0.14 21 -0.14 22 0.42 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.85 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 37 0.4 38 0.4 39 0.4 4 -0.06 5 0.03 6 0.03 8 -0.15 9 -0.15 > 2 > 9 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 acceptor 1 3 donor 6 5 8 10 14 16 18 rings 6 6 9 11 15 17 19 rings 6 7 12 13 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00002C1D00000001 > 102.3958 > 45.671 > 10165383 225 18050045217631430461 10411042 1 17185596265661371714 1100329 8 18268148669660951722 11056379 131 17905619044623321588 11582403 64 16914211249476336880 11833330 49 17688305011756374832 121448 382 18271798081617600901 12532896 13 18341334465243495356 12553582 1 17327464026142117002 12643181 29 18411423904795441862 12730499 353 18338248050912247209 12788726 201 18052520355733919343 13004483 165 17474386254565794634 13134695 92 17617375083014922103 13140716 1 18410292467225360066 13149001 5 18054820341181422382 13590594 115 16897652286445396545 13681431 1 17688030812380293746 138480 1 17762338011435033702 13911987 19 17759837774013991342 13955234 65 18122070810463855945 14347424 109 15741363651932915154 14955137 171 18050856515742747570 15042514 8 17905051704575338346 15230672 131 18335710434542645174 15664445 248 17409379372987721086 16752209 62 18049143751498804314 17539 30 17908983549491945238 17868525 174 17402897717946726857 1813 80 10737287900817976776 18785283 64 18191027802837937265 19591789 44 18338812159747260839 19765921 60 18130498669890619793 20510252 161 18053100919595836136 20600515 1 17184428528229717733 21049683 271 17830192206906320582 21120745 212 17326916456292516188 21285901 2 17625849396919054854 21304303 282 18053349323107992716 2255824 54 18125437506161510567 22907989 373 17904759225992265964 23419403 2 17410267971867326319 23557571 272 17838056266656347588 23558518 356 18189052174149310522 23559900 14 17903917756553618505 25222932 49 15612628149279771389 266924 78 18049697677878717101 266924 87 18268985569302031311 283562 15 17758669336924297018 3091708 16 9408580922321163090 350125 39 18410020935098127914 3729539 64 17905077797155575774 3886686 26 18123998396424192634 4409770 3 18048585212403216063 458136 41 18338808801546708353 469060 322 18191877927827903235 474 4 18268986501494245353 495365 180 18265330599852392441 59755656 520 18411699919597809364 6442390 28 18339658822760957961 6443956 14 17546444479663299737 70251023 43 17760914161922434517 7364860 26 18122905326466520753 7471813 234 17481403999284094929 77188 2 17329992395720671110 81228 2 17906182002501792162 84936 182 18200309888453069601 84936 31 18193269702599108965 9981440 41 18410289198982355129 > 437.81 6.66 5.75 1.15 0.13 10.49 0 -10.54 0 -0.14 0 0 -0.75 0 > 966.504 > 234.2 > 2 5 10 $$$$