15919788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 9 10 10 11 11 12 13 12 22 14 23 14 6 7 16 6 8 10 11 8 9 15 14 17 18 12 19 13 20 13 21 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 4.4689 -4.8593 -2.9968 -0.5755 0.8753 0.7482 -1.2875 -0.417 -2.7359 2.1451 1.8316 3.2379 3.0813 -3.5163 -0.6798 -0.9618 -3.0151 -3.0216 2.2673 1.7106 3.9401 4.399 -5.3488 -0.8887 -0.1315 -0.0979 1.0863 -0.5996 0.7898 -0.0642 -1.125 -0.0298 -1.1744 1.6365 -0.3398 1.0437 -0.1054 -2.1681 2.0203 0.8932 -0.884 -2.2531 2.7136 1.6789 -1.856 -0.1573 -0.4118 -0.1945 -1.4936 0.4308 0.2582 0.1959 0.639 0.5384 0.913 0.0509 -0.0645 -0.2104 -0.2668 -0.3846 0.6531 0.4455 1.4327 1.5364 0.0947 -0.1087 -0.4709 -0.338 -1.0443 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F2EAAC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.5947 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.744 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11401426 45 18413665816402200544 11471102 20 18408606976340556384 12236239 1 17846782905957324443 124424 183 17894352168252266202 12500047 106 16588026835344565458 12932764 1 17313381257653158259 13571099 22 18409453608857491768 13690532 89 18412265008618861130 14251717 144 18341896285805250846 14350558 41 16415488129339986942 14576447 43 18201429315901966071 14911166 2 18334862710043622062 14943859 89 15285360617373429065 14993402 34 18273217499536581246 15219456 202 18114750446228349073 16945 1 18409175406772370482 18186145 218 18187359939405976041 19026448 4 16588316015708687680 19026448 5 16917076559355416800 200 152 18202562860676080208 20201158 50 18335989700830011970 20645477 70 18410015429303410822 21119208 17 18131349704854073863 21639500 275 18267861855570244348 22485316 2 12391516373564287437 23402539 116 18201156551334812884 23402655 69 18411979148491110389 23557571 272 17095249111997126031 23559900 14 18334582361060402122 25 1 18040992908630228003 2748010 2 18120950657064824186 77492 1 17775291568580982281 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 265.52 7.46 1.29 0.88 3.47 0.19 0.12 -0.71 1.84 -1.05 -0.06 0.6 -0.02 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 579.524 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 145.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 3 4 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 0.66 15 0.15 16 0.27 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.45 23 0.5 3 -0.57 4 0.03 6 -0.15 7 -0.33 8 -0.15 9 0.24 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 14 anion 5 4 5 6 7 8 rings 6 5 6 10 11 12 13 rings 14 0 0 0 0 0 0 0 1 21