176865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 9 10 10 10 7 9 8 20 8 9 6 7 11 12 8 13 14 15 16 10 17 18 19 1 1 1 1 2 2 1 1 1 1 1 1 1 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 1.7952 -4.1779 -3.2458 3.3177 -0.6098 -1.8073 0.7191 -3.1211 3.0507 4.0793 -0.6469 -0.6593 -1.77 -1.7816 0.7898 0.7848 3.9673 3.9731 5.0787 -5.0343 0.4774 -0.763 1.307 -1.2595 0.2952 -0.6566 -0.4496 0.0908 -0.0658 1.0239 0.9495 0.9696 -1.2989 -1.2833 -1.1043 -1.063 1.6584 1.6133 0.58 -0.2848 -0.013 -0.0208 0.0384 0.0325 -0.015 -0.0144 0.0064 0.0036 0.0032 -0.0208 -0.8955 0.8496 0.8722 -0.9125 -0.8705 0.9129 0.8619 -0.935 -0.0063 -0.008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002B2E100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 6.6679 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.356 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18341895203404686536 12932764 1 17418082235080539214 14123238 8 18410574019516464285 14325111 11 18410855451554083938 190213 19 17603305959679844671 20645477 70 18341614772437936150 20719005 15 18410856577062349318 22485316 2 18409444795431723495 23402539 116 18412818110655209327 449060 50 18336548312887517804 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 182.32 8.48 1.11 0.58 0.09 0.06 0 0.67 0 -0.18 -0.01 -0.03 0 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 340.137 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 113.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 30 2 47 5 33 21 67 45 74 17 52 66 12 37 15 18 63 4 14 24 38 79 28 75 71 27 62 43 46 78 40 42 77 34 68 54 72 25 20 31 41 76 16 48 23 35 60 22 64 6 9 53 70 8 39 32 59 11 19 73 49 58 50 61 51 26 7 36 56 13 29 10 65 55 44 57 69 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.43 10 0.06 2 -0.65 20 0.5 3 -0.57 4 -0.57 6 0.06 7 0.28 8 0.66 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 8 anion 10 0 0 0 0 0 0 0 1 1