21901960 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 17 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 7 8 10 5 6 9 10 7 16 17 8 18 19 20 21 22 23 11 12 13 24 14 25 15 26 15 27 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 5.0644 -3.5413 -1.557 -0.9652 -1.5685 -1.6398 -3.0937 -3.1612 0.5701 -1.2977 1.3131 1.217 2.703 2.6068 3.3498 -1.172 -1.2685 -1.3737 -1.2981 -3.5591 -3.4463 -3.5682 -3.6209 0.8324 0.6954 3.2693 3.0986 0.3353 1.1551 -2.4938 -0.1283 -0.0205 0.9669 0.0746 0.9864 -0.0096 -1.4572 -0.9251 1.0124 -0.8186 1.1189 0.2034 0.887 -0.8669 0.8565 1.9563 -0.8579 0.2584 1.8322 0.077 -1.7311 1.7439 -1.5393 1.9184 0.147 0.5463 -1.1067 -0.0753 1.3539 -0.9492 1.3574 -0.8153 -0.0178 -0.6547 0.7275 -0.7127 0.7781 -0.6621 0.0833 1.8306 1.9843 -2.0082 -0.6162 1.0177 2.3777 -1.3793 -1.2186 1.275 -1.3188 1.3626 -1.2105 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014E328800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.7329 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 17530964670056786308 11132069 177 18410001157490829704 12119455 92 18335981978768873125 12251169 10 17458352939385495753 12500047 106 18060132146268771198 12932764 1 18336262427037364332 13024252 1 16443059513330982703 13214271 11 17603585231275048508 13221675 6 18113337496751577940 13581323 91 18201719565464895283 13675066 3 18187366536876812368 14943859 89 18413671309733956864 14993402 34 18343012277227725493 15219456 202 17676489393426514464 15309172 13 18340491075679952331 15653759 3 16588026805406439816 15775835 57 18409730668359850288 15852999 172 17775284936977599351 16945 1 18343300344894800356 17844478 74 16877946009727249421 18186145 218 17489314027309117933 187816 3 17418366987602703861 200 152 18187076295745243391 20645477 56 18342457049768024516 23402539 116 17489867111648995689 23557571 272 17702665608941756264 23559900 14 17168703004245475938 2748010 2 17758946031275242686 276578 36 17774458074416699059 305870 269 17843130207833410849 3248919 1 17418097641487010684 3286 77 16588598620050858904 69090 78 18335976511001023327 74978 22 18130503127945061392 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 299.71 7.11 1.56 1.21 5.5 0.46 -0.08 -1.68 -1.17 -0.6 0.6 -0.94 0.3 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 623.722 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 169.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.18 10 0.36 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.18 2 -0.56 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.56 4 0.34 7 0.28 8 0.28 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 4 5 6 7 8 rings 6 9 11 12 13 14 15 rings 15 0 0 0 0 0 0 0 1 1