3835198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 18 20 19 21 4 5 22 9 6 7 8 9 10 11 12 13 23 14 24 15 25 16 26 17 27 18 28 18 29 19 30 19 31 32 33 34 35 36 37 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -4.1928 4.1425 -1.0664 -0.0714 -0.6357 0.7342 -1.5531 1.6108 1.0274 -1.9972 -1.9955 2.0362 2.0361 -2.884 -2.8824 2.8871 2.887 -3.3266 3.3125 -4.6072 4.5383 -2.0201 1.9931 -1.6604 -1.6582 1.7128 1.7134 -3.1885 -3.2236 3.1786 3.2148 -5.1657 -3.7628 -5.2937 3.68 5.1217 5.1961 2.4039 2.45 -3.1741 -4.0721 -1.8873 -1.9509 -0.7803 -0.8203 -3.3173 -0.1149 -0.376 -0.1407 -0.4007 0.9553 0.6944 0.9581 0.6982 1.3601 1.3776 3.0386 3.0986 -3.5127 -3.8002 -0.4185 -0.884 -0.455 -0.9187 1.4276 1.0051 1.4399 1.0206 2.3512 3.5025 3.8453 3.5334 2.4308 3.9281 0.3856 0.3856 -0.2225 -0.3206 -0.0831 -0.0909 0.0376 0.0315 -0.2392 -1.1048 1.2969 -1.1099 1.292 -0.9879 1.4138 -0.9909 1.4109 0.2714 0.2694 -0.8231 -0.8219 -0.2586 -0.292 -2.0934 2.1974 -2.0996 2.1921 -1.9156 2.3976 -1.918 2.3955 -1.4676 -1.344 -0.5457 -1.3452 -1.465 -0.5426 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003A853E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.0783 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.47 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.101 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 11 2 12 13 3 8 6 10 5 9 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 2