57396943 -OEChem-05072412413D 39 41 0 1 0 0 0 0 0999 V2000 0.4620 1.9797 0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3801 -0.4713 1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 0.6157 0.2115 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3141 -0.2834 -0.0106 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6708 -0.1919 -0.9147 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1944 0.0745 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 0.6057 1.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -1.8098 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 -1.7005 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 -2.3288 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 0.5800 1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -0.0515 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 1.9895 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 -0.3689 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 0.4742 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 -0.1606 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9987 0.6823 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 0.3652 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 0.0546 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 1.1253 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 -0.5250 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3064 0.3058 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -2.1048 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 -2.3696 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 -1.9078 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 -2.2105 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 -3.4167 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 -2.1956 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 1.4005 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -0.3144 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1847 1.9981 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9472 2.5404 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 2.5459 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 2.4753 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -0.7726 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 0.7385 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 1.0914 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9791 0.5322 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2748 -0.2636 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 34 1 0 0 0 0 2 16 1 0 0 0 0 2 39 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 57396943 > 0.6 > 1 3 4 6 5 2 > 20 1 -0.68 11 0.27 12 -0.14 13 0.27 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 2 -0.53 3 -0.81 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 0.14 5 0.27 7 0.28 > 2.4 > 7 1 1 acceptor 1 1 donor 1 2 donor 1 3 cation 6 12 14 15 16 17 18 rings 6 3 4 5 6 7 11 rings 6 4 5 6 8 9 10 rings > 18 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 036BCECF00000001 > 59.488 > 37.07 > 10608611 8 18040709221708423981 10646746 165 17168136819448405740 107287 299 18408881836830338839 10980938 120 18060134340648763374 11031198 65 18412538833963210724 11086676 242 17488745566928389306 11132069 177 17313104155322426461 12236239 1 16988560199828656279 12491281 212 16558476377995019363 12654215 9 18337942407668803836 12932764 1 18272926107707101207 13134695 92 17987220163029299556 13221675 6 17418377999534840977 13224815 77 18187357736298970815 13296908 3 18335136458389959103 13581323 91 16370721552048647899 13583140 156 16516504733570934908 13705890 14 17968100776629540662 14144814 61 16774074077141770085 14289901 80 18411131446574518253 15219456 202 18186800253638418159 16945 1 17917702548162426184 17862501 102 14779538028330684984 1813 80 17486786177474277006 18186145 218 18343306963439410310 19049666 15 18116141169729534413 19422 9 17275102825626593895 19784866 34 18129942424549952664 19786989 88 18335137652280208028 20279233 1 18186794769123417247 20361792 2 17774149098679762255 20645477 70 18271516499330018407 20671657 53 18122347878709402606 20820808 20 18341049705086223544 21730867 7 18335137574828319846 22112679 90 16845564284382609219 2255824 54 17846774139586233796 22802520 49 18043525014973209333 22854114 111 18410571769059284750 23175994 123 18194965136660373646 23402539 116 16878219874501978771 23419403 2 17038886891663360834 23526113 38 17900812752306018895 23557571 272 17458064859028697653 23559900 14 17241044280145680919 23598291 2 17274822420117696015 25 1 18201157771184815200 2748010 2 17749949951685913551 3082319 5 16343699971496079045 458136 41 18410301345291967330 474 4 17558814320441323816 495365 180 18193531421111204495 528886 8 16487257694365454316 6049 1 18041562429793824677 633830 44 17845939653168668592 74978 22 17489294317909912135 77492 1 17060613391535687855 7832392 63 16343986935441059345 > 353.71 6.75 1.8 1.47 4.7 0.38 -0.03 -0.72 0.07 -1.9 0.12 0.55 -0.25 0.89 > 756.198 > 192.8 > 2 5 10 $$$$