11349 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 8 8 8 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 2 2 3 4 4 4 5 5 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 6 8 28 9 6 9 10 7 8 11 12 13 9 14 19 15 20 16 21 17 22 15 23 24 18 25 18 26 27 1 1 1 1 2 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 -0.2391 0.8527 -1.9224 -2.2401 0.5385 -1.6034 1.984 0.05 -1.4199 -3.635 -2.3591 2.6733 2.6648 -4.3887 -3.7523 4.0419 4.0333 4.7217 -4.1486 -1.8715 2.1569 2.1417 -5.4737 -4.3427 4.578 4.5629 5.7873 1.7869 -1.0086 2.512 2.7024 0.3655 0.1383 -0.8736 -0.1471 1.3919 1.5866 0.4421 -2.0464 -0.2756 -0.2891 -0.7323 -1.9742 -0.5455 -0.5591 -0.6873 1.3993 -3.0175 -0.1681 -0.1923 -0.6798 -2.8859 -0.6454 -0.6696 -0.8975 2.2485 -0.005 -0.0166 -0.0034 0.0018 0.0082 -0.0018 0.0045 0.0029 0.0005 0.0049 -0.0031 1.2109 -1.2052 0.0042 0 1.2076 -1.2084 -0.0019 0.0076 -0.0063 2.1617 -2.1536 0.0066 -0.0007 2.1468 -2.1501 -0.0045 -0.0164 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002C5500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.9805 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.474 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18260546732065341811 10319926 262 18197474270341380834 10616163 171 18410295783045964686 10989021 7 18339080505135275337 11046707 91 18408885152782442195 11132069 177 18343022172911399163 11543360 7 15647336393894291051 12032990 46 18339646745371151559 12236239 1 17748827389332429034 12553582 1 18408323306635771995 12592029 89 14562798946167604800 13140716 1 18339364188167956899 13862211 1 18410570708814649463 14115302 16 17676492786419328426 14386348 63 17917714591250854158 15196674 1 18338517546866005157 15375462 189 18040712567261146259 15536298 74 18269273628468510913 15848700 24 18343578572797107679 16752209 62 18262225643312916283 16945 1 18410856534297338149 17804303 29 18413388748104257033 18222031 100 18271521009151245279 19049666 15 17630331831184486014 19141452 34 17774723151519769975 19862831 5 17603305959848857574 200 152 16588021295153030206 20028762 73 18057608879180599671 20510252 161 18200592492889757857 20871999 31 18409455760562364732 21029758 27 18187373138035934861 21033648 29 17060044926591168506 21065201 7 18341049602059937778 21267235 1 18337399322229601667 21634736 98 18261679293149767660 221490 88 18046634674527903915 2297311 6 18341906181520605846 2334 1 18050286161502376465 23366157 5 17898288557018561932 23402539 116 18341603807285760999 23557571 272 18200880582764736092 23559900 14 18199190590522345038 2748010 2 18194676188878086421 335352 9 18410856543214489693 43471831 8 18262796250866752010 474 4 17096664290936730548 5104073 3 18268999868097011995 573450 72 18188482476495961442 5902787 121 18337387248633031242 67856867 119 18115309007490552812 7364860 26 18127131007392709016 77492 1 17676211226091495266 81228 2 18340220586976559433 8809292 202 18334579087562339971 8863177 126 17607821796482244243 9709674 26 18048877687039007059 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.82 8.67 2.11 0.94 3 1.08 0 -3.84 0.01 -1.92 -0.01 1.14 -0.15 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 787.672 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.16 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 -0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.57 4 0.09 5 0.05 6 0.08 7 0.03 8 0.09 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 1 4 5 6 8 9 rings 6 4 6 10 11 14 15 rings 6 7 12 13 16 17 18 rings 18 0 0 0 0 0 0 0 1 2