99558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 7 8 10 22 10 6 18 19 9 20 21 7 10 11 12 13 9 14 15 16 17 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 7 10 11 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 0.872 -2.6131 -2.2067 -2.6065 4.7931 -1.7212 -0.2734 2.3913 3.5719 -2.2075 -1.8098 0.0409 -0.1817 2.5613 2.2674 3.4122 3.7062 -3.5514 -2.3088 4.9766 5.5849 -2.906 0.3024 1.5206 0.857 -1.7513 -0.0186 -0.692 -1.0001 -0.3734 0.5371 0.6182 -0.6458 -1.9502 -1.0875 -1.372 -0.4699 1.5367 0.6422 -1.5944 -2.6483 -0.936 0.5698 2.3619 0.6003 0.7687 -1.3621 -0.0572 -0.3672 0.4308 0.0442 -0.1056 0.2081 -0.1601 1.5231 0.4904 -1.0448 0.3119 -1.19 -0.2115 1.2909 0.2919 0.3248 0.0372 -0.1111 0.358 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000184E600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.2229 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 17894907421603206968 14325111 11 18410856564425490818 15775835 57 17968091988867801736 18186145 218 18408604747616448776 190213 19 14490190514453384906 1986462 14 18410295826353879174 20645464 45 18412270514455561895 3248919 1 18271515417003358618 528716 315 18412829100933141976 6333449 129 18410572894335311494 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 187.94 6.95 1.34 0.87 8.3 0.14 0.11 -0.73 0.78 -1.38 -0.07 -0.36 -0.2 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 333.152 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 123.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 45 43 9 4 30 31 23 24 13 16 62 39 6 59 21 10 22 41 19 28 36 2 54 42 34 37 51 7 12 38 14 25 56 33 61 18 46 52 49 60 44 17 29 27 32 47 5 40 11 35 48 50 53 3 58 8 57 20 15 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.46 10 0.66 18 0.36 19 0.36 2 -0.65 20 0.36 21 0.36 22 0.5 3 -0.57 4 -0.99 5 -0.99 6 0.33 7 0.23 8 0.23 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 3 2 3 10 anion 10 1 1 0 0 0 0 0 1 1