3835198 -OEChem-04192418533D 37 39 0 0 0 0 0 0 0999 V2000 -4.1928 2.4039 0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 2.4500 0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0664 -3.1741 -0.2225 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -4.0721 -0.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 -1.8873 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 -1.9509 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -0.7803 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -0.8203 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -3.3173 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -0.1149 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 -0.3760 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 -0.1407 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 -0.4007 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 0.9553 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 0.6944 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 0.9581 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 0.6982 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 1.3601 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 1.3776 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 3.0386 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 3.0986 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0201 -3.5127 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 -3.8002 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6604 -0.4185 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 -0.8840 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 -0.4550 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 -0.9187 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1885 1.4276 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 1.0051 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 1.4399 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 1.0206 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1657 2.3512 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 3.5025 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2937 3.8453 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 3.5334 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 2.4308 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 3.9281 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 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 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 3835198 > 0.6 > 1 14 11 2 12 13 3 8 6 10 5 9 4 7 > 31 1 -0.36 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 0.08 19 0.08 2 -0.36 20 0.28 21 0.28 22 0.27 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.3 30 0.15 31 0.15 4 -0.71 5 -0.2 6 -0.05 7 0.05 8 0.05 9 0.14 > 4 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 5 3 4 5 6 9 rings 6 7 10 11 14 15 18 rings 6 8 12 13 16 17 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 003A853E00000001 > 74.0783 > 35.522 > 10165383 225 17979679780572991299 10498660 4 18343022185670304793 10937287 8 18411418418724798013 11477941 20 17118610706062297732 11640471 11 18339061757513227626 11725454 13 16953061303242966335 12107183 9 18335687348776911712 12173636 292 18339922735321100215 12363563 72 9151175341769379464 12403259 327 16660649496944792977 12553582 1 8718548358394271472 12633257 1 15285645433872197312 12788726 201 18052239980537991967 13134695 92 17688870835111969839 13140716 1 18335420127741887474 13590594 115 17042332636292556201 13878862 14 17686889532977267293 13965767 371 18113611253545866788 14123255 52 18410859862517470276 14142880 1 18115864273172007309 14251764 75 18340782467726711185 14468879 13 18260835873706486345 14957384 54 18261383464682751096 15342168 16 18410008806606310813 16988056 13 17688302396132276900 17134986 127 18411704244624438958 1741750 31 18339922731310949834 17974551 9 15216921365721342316 1813 80 16979560452242870239 18785283 64 18265055725855229171 19765921 60 18059562577739241291 20291156 8 9151175363212482976 20510252 161 18125441070805492394 20600515 1 17333392579659031255 21304303 282 17698682035006487934 21475661 188 17754165385025933229 21524375 3 18408037424769693914 21864079 5 18409731767914137388 2255824 54 18054788386513995727 22907989 373 17979623864562550814 23557571 272 17693947697236033606 23558518 356 18337095826486787203 23559900 14 17976823086930790699 238 59 18127980706668930123 27216 239 18188495803584471001 350125 39 18411709789280181090 474 4 18267576923503205761 49207404 50 18189349995728884227 495365 180 18194957453280073721 5048184 11 18411981377225923365 633830 44 17702122295521115129 6442390 28 18269858534680202699 7471813 234 17339262425878821099 7808743 9 18266181823631455416 81228 2 17835812163118705754 84936 182 18129092338546599321 9981440 41 18410283727119640731 > 410.47 7.93 4.31 1.28 0.98 2.2 0.24 -11.39 -0.31 -0.5 -1.05 0.01 -0.32 0.03 > 901.101 > 224.8 > 2 5 10 $$$$