10026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 3 7 3 5 6 9 10 7 11 12 8 13 14 15 16 17 18 19 1 1 2 1 1 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 1.8668 4.1376 3.0162 -1.817 -0.5263 -3.0477 0.7047 -4.3344 -1.8505 -1.8304 -0.4919 -0.4977 -3.0535 -3.0101 0.6905 0.7088 -4.3743 -4.4188 -5.2015 0.363 0.2503 -0.4759 -0.3753 0.4408 0.5304 -0.4544 -0.2789 -1.0109 -1.0417 1.099 1.104 1.1823 1.1788 -1.0957 -1.0896 -0.9167 -0.9171 0.3885 0.001 -0.0234 -0.0083 0.0284 0.0268 -0.0043 0.0168 -0.037 0.9217 -0.8427 0.904 -0.8469 0.8769 -0.8875 -0.8738 0.9118 -0.9257 0.8483 -0.0587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000272A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.2528 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410293609696930753 12932764 1 15625647320208322659 14325111 11 18410855434427040235 20719005 15 18410575088973928931 5460574 1 9151172056588539089 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 7.95 0.75 0.58 1.7 0 0 0.08 0.14 -0.14 0 -0.12 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 255.195 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 99.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 78 56 8 47 50 16 55 17 18 13 66 19 61 81 46 15 60 70 2 14 57 73 48 33 22 45 42 35 9 23 12 5 43 44 7 51 63 29 39 34 10 68 32 26 80 6 37 67 27 54 79 11 59 65 53 74 3 38 24 77 76 21 31 72 28 58 64 62 69 25 82 52 41 75 40 71 36 20 30 49 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.09 2 -0.3 3 0.12 7 0.28 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 1 1 8 hydrophobe 8 0 0 0 0 0 0 0 1 1