289794 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 8 8 7 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 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 3 26 15 25 5 6 9 7 8 10 11 15 16 17 12 18 13 19 12 20 14 21 22 14 23 24 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 -2.2549 -4.678 -3.7102 0.8499 -0.201 2.0895 -1.5377 -0.0321 0.6978 2.2416 3.1405 1.1869 1.7527 2.9717 -2.517 -1.9947 -1.4586 -0.8434 -0.233 3.1856 4.102 1.3175 1.6214 3.7922 -3.9094 -5.1947 -0.1131 0.8447 0.5192 0.1503 -0.7446 -0.3529 -0.2796 -2.1159 1.5335 -1.7361 0.5421 -2.6107 2.4081 1.9134 0.0416 -1.0747 0.5681 -2.8124 1.98 -2.145 0.1777 -3.6783 3.4763 2.595 0.7711 0.0211 1.2774 0.5587 -0.4008 -0.2802 -0.539 0.1815 -1.0286 -0.3455 -0.4696 0.3709 0.4403 0.1086 -0.2075 0.2465 0.0872 -1.6352 -1.7171 -0.5412 -0.8056 0.7253 0.7961 0.2601 -0.3542 0.4513 -1.3621 0.5677 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00046C0200000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.5938 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.324 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 18341898467590504441 10967382 1 18410287000011346172 10980938 120 18409725157895704149 11471102 20 18409441458152327533 11471102 22 18261395524560144738 11640471 11 17846504720709486225 12202030 40 14131265951477640096 12346645 6 18411980239169911550 12491281 212 18047468113200542576 13140716 1 18264759025778227178 14790565 3 18408893949287752804 15309172 13 18335979882307815980 15501101 241 18187082806472481463 15775835 57 18130506422216710281 15906896 17 17840302547168370334 16945 1 18336814360505095182 18186145 218 18342454854707251813 19049666 15 17679010509512726549 193761 8 17762046650081878764 20157964 124 18339073797356474653 20510252 161 17404017523204311544 20559304 39 18340771425053484553 20871998 22 17981323391933480518 21041028 32 18049998896804502594 21524375 3 18199185268403581493 21639500 275 18338779179014648509 22854114 111 18411699885374908837 2334 1 17904191882587681796 23557571 272 14045443588720037357 23558518 356 17974847586405224486 25 1 18410009974752571052 2748010 2 18192427687631089094 276578 36 18341898519071992288 305870 269 18410572937285016948 3060560 45 18201722799623106366 474 4 18411698815917626137 63268167 104 18341888601981904360 6333272 397 18339079414461333107 7364860 26 18342459196987876598 77492 1 17774707710922001551 81228 2 17254832495523769038 8272917 22 18340492171033697973 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.97 5.65 2.56 0.86 6.32 0.65 0.03 -2.86 1.31 -1.94 -0.05 0.34 0 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 631.865 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 5 9 11 7 8 13 12 4 10 3 14 6 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.57 18 0.15 19 0.15 2 -0.44 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.37 26 0.4 3 -0.39 5 -0.14 7 0.2 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 3 donor 6 4 5 6 8 10 12 rings 6 4 6 9 11 13 14 rings 15 0 0 0 0 0 0 0 1 3