647104 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 16 16 17 18 18 19 19 20 20 21 14 15 6 14 33 13 16 37 15 17 38 7 8 22 9 23 24 10 25 26 11 27 28 11 29 30 31 32 13 14 35 36 15 34 17 18 19 20 39 21 40 21 41 42 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 13 4 12 15 34 3 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -1.4253 1.5068 -2.0712 0.7828 2.5483 -3.0457 -2.3864 -4.1915 -1.9606 -3.7625 -3.1199 -0.4009 0.9574 -1.3387 1.6573 1.7515 2.6489 1.8124 3.603 2.7691 3.6653 -3.4637 -1.5137 -3.098 -5.0096 -4.5928 -1.1417 -1.5725 -4.6366 -3.0592 -3.875 -2.7639 -1.8761 1.602 -0.2898 -0.8681 0.1926 3.1249 1.1145 4.2938 2.8103 4.4049 2.6538 3.2174 0.8298 0.1924 1.187 0.2837 -0.6762 -0.3992 -1.9924 -1.7158 -2.6584 2.3093 1.6331 1.9775 2.0826 -0.6381 -0.1499 -1.9946 -0.9837 -2.8322 -2.3262 1.1256 -0.2054 -0.8966 -0.6025 0.2706 -1.8094 -2.672 -2.2026 -1.5218 -2.9803 -3.5606 0.3118 1.9443 3.4005 2.027 -0.1867 1.4925 -2.4102 -0.6005 -3.8811 -2.9801 -0.8991 -0.6206 0.3883 1.1855 -0.7197 -0.53 -1.526 0.2244 -0.8755 0.8721 -0.1408 1.265 1.116 0.1223 -0.1638 0.6452 -0.3089 0.9865 -0.8983 0.4086 -0.531 -1.0959 -1.9943 -2.332 -0.4783 0.9945 -0.1712 -1.6426 1.32 1.6905 -0.8685 0.3692 1.2395 1.948 1.2904 2.2171 1.9179 -1.4985 1.7098 -1.6445 0.688 -0.9836 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DFC000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.4843 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.704 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18057043501757369362 12054548 360 18411700988970669738 12400797 292 18409172133886127328 12506688 2 18342174487837397609 12553582 1 18340199704924823747 12596599 1 17915763013798719251 12788726 201 17702676440723430441 13533116 47 18127973225548401339 13931106 250 17468177956743946036 14178342 30 17624679542648713723 14251757 5 17979089184406391814 16752209 62 18052237524011266485 17349148 13 17749675065816769498 17492 54 16886661013898908061 20291156 8 18412264995449012190 21634736 98 18410580582590723282 21731516 1 18272360984268106247 221490 88 18335710472036801114 23379529 103 18271823310282508366 23557571 272 18127960924366082826 238 59 17617923069171032287 3323516 105 18189623902593631883 6287921 2 17754185489429540847 90525 40 17400924098642248528 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 6.94 3.82 1.22 2.07 0.79 -0.01 -5.11 0.83 -0.86 -0.01 0.09 0.05 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 858.81 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 58 56 19 17 48 47 11 86 21 80 81 35 18 76 84 23 64 24 57 12 46 83 66 27 87 10 29 39 69 31 50 15 42 70 78 59 60 63 13 22 16 14 53 65 54 26 2 32 40 79 89 43 34 44 37 51 49 74 8 52 68 36 62 88 25 67 71 45 38 75 82 41 4 72 55 30 61 3 7 73 33 9 85 28 6 20 5 77 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 12 0.06 13 0.43 14 0.57 15 0.57 16 0.1 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.73 33 0.37 37 0.4 38 0.37 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 5 -0.55 6 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 6 16 17 18 19 20 21 rings 6 4 5 13 15 16 17 rings 6 6 7 8 9 10 11 rings 21 1 0 1 0 0 0 0 1 4