17874791 -OEChem-05102422143D 37 39 0 0 0 0 0 0 0999 V2000 3.3042 -0.6939 -1.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 0.3112 -1.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 -0.4976 0.1691 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 2.0079 -0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6595 -1.0886 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6301 0.0301 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -0.5426 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 0.3237 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 -0.2164 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 0.6743 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 -0.3694 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -0.2093 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6581 1.6975 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 -1.6030 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1207 0.1369 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 0.1373 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 0.2970 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 2.4887 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 0.4701 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 -2.1127 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 -1.2412 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 -1.8430 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 -1.6438 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 0.5885 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 0.7224 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -1.5012 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 -0.3369 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 2.1825 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -2.3261 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3680 0.7988 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 0.5571 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 3.5695 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6653 0.8657 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8178 -3.1845 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7405 -1.6302 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -0.7398 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7424 0.6701 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 36 1 0 0 0 0 2 15 1 0 0 0 0 2 37 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 20 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 16 21 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 17874791 > 0.6 > 2 22 31 41 12 17 33 32 16 40 23 21 13 18 9 38 27 19 1 24 26 36 30 28 3 7 39 29 25 20 8 10 6 14 5 37 35 34 11 15 4 > 32 1 -0.53 10 0.31 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.53 20 -0.15 21 -0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.62 5 0.14 6 0.37 7 -0.14 8 0.1 > 4 > 8 1 1 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 4 8 9 10 13 18 rings 6 7 11 12 15 17 19 rings 6 9 10 14 16 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 57 > 0110BF6700000002 > 73.2734 > 40.632 > 10 15 18129928092634008952 10595046 47 18187364324609945810 10670039 82 18261962847592347860 10912923 1 17749105573926334928 11014199 57 17338418421719361215 11056379 131 18411421700517285247 11059845 2 17470981724374980640 12107183 9 17394996665658216304 12166972 35 17385721392336878324 12236239 1 17603301548706363675 12390115 104 18058174917241211481 12403259 415 17847059978244442480 12516196 113 18060136566016770889 12596602 18 16950284022301096971 12616971 3 16950565454343938789 12730499 353 17561366193078284486 13631057 29 17024040443693661131 1420 363 18060420230825681994 14386348 63 17775288265556102191 14528608 73 18113340834088951124 15961568 22 18337105787106679756 17349148 13 17385724690185712200 17834072 33 18040715883044463532 17844677 252 16558755606667112912 18927931 339 18412261770725223039 19377110 9 17967816024518716281 19489759 90 18333166163485743947 200 152 16370719323124171031 20511986 3 17458612441283009823 20645477 70 16487259842281872654 21033648 29 17203030916235809001 21033650 10 18045241370215662140 21065198 48 18040710325578270562 21267235 1 18337396045707488619 21623969 137 16774082877582682878 22061861 79 16845576396385634348 2297311 6 18272376377742137929 2303208 19 17703796933123554454 23402539 116 18187357740514803635 23557571 272 18272377450998847365 23559900 14 18339915013534735673 239999 70 17988925587484895818 300161 21 17603580828933680499 335352 9 18408880760207226967 341906 21 18335416833934267192 34797466 226 18131356344947736788 4015057 19 14201689714244427079 4325135 7 18260830401416614182 46194498 28 17846223271993618308 5104073 3 18270960124765883595 5281201 14 17203612562815066968 542803 24 17676206861988069210 67856867 119 18041842938245196973 90127 26 17131829837381868689 > 410.47 15.9 1.8 1.23 6.1 0.59 -0.1 -1.31 -0.9 -3.34 -0.03 2.74 -0.07 0.2 > 899.61 > 220.9 > 2 5 10 $$$$