166550 -OEChem-05032417483D 49 51 0 1 0 0 0 0 0999 V2000 6.2190 0.3979 -1.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 -1.4074 0.6023 N 0 0 1 0 0 0 0 0 0 0 0 0 -7.3038 1.3505 -1.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -1.9360 -0.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4985 -0.8895 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 -0.5229 1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 0.8079 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -0.8619 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -0.1286 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 0.6708 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -2.9502 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 -0.6868 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -0.2065 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 1.3723 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7522 -0.1497 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 0.4905 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 1.2805 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9548 1.2242 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7161 -1.0310 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 1.7236 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8983 -0.5318 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1086 0.8457 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2487 1.1385 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1671 -2.5359 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -0.1673 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 -1.4166 -2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -1.0742 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 -0.3163 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 1.4776 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 1.3197 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 0.0823 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 -1.5591 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -2.4937 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 -3.7358 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 -3.4383 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 0.0081 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6815 -1.6437 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 -0.8187 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 1.9984 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 1.8515 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2037 1.9177 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 -2.1055 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 2.7990 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6476 -1.2262 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0629 2.2166 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1793 0.9484 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4029 0.7918 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0084 0.7143 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4566 2.3490 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 22 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 166550 > 0.8 > 1 37 26 40 30 23 19 18 21 41 13 27 34 35 17 4 36 25 16 14 28 32 9 8 31 3 10 29 2 20 24 38 39 22 6 5 12 33 7 15 11 > 31 1 -0.36 10 -0.14 12 0.14 13 -0.15 14 -0.15 15 -0.14 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 0.1 23 0.28 3 -0.9 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 48 0.4 49 0.4 5 0.14 6 0.27 7 0.14 8 0.27 9 -0.14 > 5 > 7 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 6 15 18 19 20 21 22 rings 6 9 10 13 14 16 17 rings 7 2 4 5 6 7 9 10 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00028A9600000001 > 82.8125 > 35.528 > 10498660 4 18410007703084461409 10670039 82 18411419475487466441 10693767 8 17274547508099505918 10763959 59 18408325514286164740 11089746 13 17313105301683120500 12011746 2 17988937690945329124 12236239 1 16588023545531322704 12516196 113 9367348136999972438 12596602 18 15936418878540940432 12633257 1 16443348701889693615 12730499 353 18412831278766833203 13402501 40 18412261752833619481 13668630 136 15267347326960715709 13673619 4 11384113046755461379 13685833 64 10592040271836911141 14251764 30 10591770865586641132 14341114 176 12035445026013776825 14528608 73 18272084998597203551 15003188 100 18201998871383239025 15183329 4 18131634460879980153 15238133 3 17240775020751812052 15348495 7 11963402859635825389 15527383 91 12468636148916476006 15961568 22 18113616760000058061 1813 80 11527953369397935771 18335252 98 18334582352687148323 18608769 82 18335991973622306787 1979834 28 13118278148875675792 200 152 15769788944108579130 20567600 254 18409727374141182694 21033648 29 18339073917130249416 21521239 73 16773802485127544054 21637258 2 13542467535906247232 21709351 56 18272367628751370421 221357 26 17704351061446511977 22224240 67 13767925749398538153 22393880 68 18060412551751412231 23035841 295 11240004451121893996 23559900 14 17059765749653861995 2838139 119 18334013925363183693 3009799 131 17704074010607362536 351380 3 13254795737800677037 3545911 37 18411138039760787219 465052 167 9367344838586362906 5104073 3 18188496766379819419 5924683 9 13190640372956020425 59755656 215 18342457032234500196 59755656 520 18261386784307706174 6328613 192 17822864198779559644 7495541 125 10879986973635469162 8863177 126 11815311859310580149 999808 66 12391510927894091853 > 457.5 17.37 1.98 1.23 7.96 0.94 0.1 -9.63 -6.46 -0.06 0.13 -0.32 -0.04 0.85 > 968.503 > 255.9 > 2 5 10 $$$$