3266917 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 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 15 7 14 4 14 15 5 14 26 27 15 7 8 10 16 17 9 18 11 13 12 19 12 20 21 22 23 24 25 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 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 0.9141 3.6338 2.7495 3.8043 4.12 -1.5977 -0.1508 -2.3633 -3.7162 -2.1851 -4.3034 -3.5379 -4.5349 2.5359 4.6319 0.1487 0.0198 -1.907 -1.5999 -5.3568 -3.9952 -3.9328 -4.9447 -5.3647 5.6803 4.2604 4.3825 -0.3156 -0.4842 0.6471 -1.249 0.6321 0.4457 0.5419 -0.6156 -0.7054 1.417 0.266 1.3273 -1.8406 -0.0161 -0.0508 1.5953 0.1189 -1.3733 2.2485 0.2083 2.0836 -2.7512 -1.5916 -2.0709 -0.2524 -2.1417 -0.7714 -0.6813 -0.5696 1.0814 -1.7443 1.2485 0.1688 0.5182 0.6519 0.3241 -0.642 -0.4866 -0.9696 0.8396 0.0114 0.2494 0.5743 1.5155 1.2846 -1.026 -0.7478 -1.6007 0.9292 1.8235 0.1629 0.0794 -1.5601 -2.4345 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0031D96500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.2033 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 27.992 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18201716258587958381 10912923 1 16805322193208184216 11552529 35 16271072895049851623 11615757 297 16559027194602565008 12236239 1 16370721517889486521 13167823 11 17530958073092255058 13296908 3 18342176648242838092 13675066 3 18343581858367844276 13760787 5 16415478246593949104 14251718 22 18114187470948294100 14252887 29 17989209248320203602 14386348 63 18343302565303117659 15375462 189 15626504986348737050 17834072 33 17386010598006567964 17870717 6 18261963968241188847 18186145 218 18341336599894839488 19026448 4 18342455924127753940 19026448 5 16587743131211028412 19433438 15 16225764082357948141 19489759 90 17968088720513675633 1986462 14 18187364316030482637 200 152 17060612287929637285 20279233 1 18341611503703514306 20300324 65 17748827432081622489 20432913 95 17489869340689276703 20645477 70 17489020453578190670 21065201 7 18260545580750031130 21079973 296 18409166640665082315 21728266 224 17749936852067238011 22646028 1 16877940546544445601 23402539 116 17676479562700074039 23557571 272 18338237068279918805 23559900 14 18263641775698278030 26918003 58 18060136535382300675 2838139 119 13985480541263466263 300161 21 16515680048379060612 3268164 11 17967805055462327527 474 4 15624786535916572858 573450 72 17458332027305828185 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 292.62 10.87 1.37 1.17 4.58 0.09 0.26 2.15 0.35 -2.37 0.07 1.55 0.09 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 604.016 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 170.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 38 21 17 20 36 7 34 31 37 8 26 13 32 3 12 39 30 33 5 23 29 35 11 4 25 2 10 6 19 14 22 9 15 16 18 42 28 43 27 41 24 40 44 45 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 22 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.24 15 0.04 18 0.15 19 0.15 2 0.45 20 0.15 21 0.15 25 0.15 26 0.36 27 0.36 3 -0.34 4 -0.87 5 -0.34 6 -0.14 7 0.37 8 -0.15 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 4 donor 3 2 3 14 cation 3 2 5 15 cation 5 2 3 5 14 15 rings 6 6 8 9 10 11 12 rings 15 0 0 0 0 0 0 0 1 1