14257 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 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 1 1 1 1 1 1 2 2 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 11 2 3 12 13 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 30 31 32 33 34 35 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 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 -0.0054 -1.2697 1.2902 -2.5308 2.5534 -3.8296 3.816 -5.0886 5.0785 -6.3483 6.3342 -0.006 -0.0233 -1.2663 -1.2756 1.2849 1.3142 -2.5155 -2.5227 2.5592 2.5435 -3.8248 -3.8579 3.8367 3.7945 -5.1052 -5.0779 5.1186 5.0539 -7.2373 -6.3753 -6.4032 6.406 6.3403 7.2248 -0.4319 0.4318 0.3843 -0.4365 -0.4794 0.3744 0.3842 -0.4884 -0.4774 0.363 0.3759 -1.072 -1.1004 1.0933 1.0712 1.0381 1.0393 -1.1176 -1.0637 -1.0983 -1.1616 1.0896 0.9655 1.0536 1.0172 -1.2071 -1.0652 -1.0951 -1.1594 -0.2721 1.0726 0.9286 1.0495 0.981 -0.2602 -0.0094 -0.012 -0.0371 0.0039 -0.0602 -0.0283 -0.0137 0.0614 0.0019 0.0118 0.0817 0.8816 -0.8792 0.8624 -0.9028 -0.9181 0.8427 -0.8561 0.9042 -0.9654 0.7985 0.8038 -0.9522 -0.8821 0.8818 -0.7659 0.9933 -0.9028 0.8598 0.0775 0.8449 -0.9238 -0.7782 0.994 0.0902 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000037B100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -5.9386 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12091667 2 18408604764996719435 12815109 37 18410856563934756865 13533116 47 18338793417201039162 14123238 8 18410856559639809070 1420 363 18040439888440715491 14251718 22 18410573993746666995 14251764 46 18410572889934810154 17834072 33 18271525385374493852 17834076 25 18410573989446424930 20645477 70 18130229238192280478 20719005 15 18410575084663078918 20767249 213 18411138047506689868 21130983 4 18411421730529464672 23402539 116 18343578556155159375 23521765 1 18341894090834051077 366044 4 18334576849763202402 42788 4 18410575088958065701 4463277 17 18411418410092502905 8209 1 18410855460128174821 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 226.37 16.76 0.8 0.62 0.23 0.01 0 -1.02 0.39 -0.01 0 0 0 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 394.927 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 150.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 72 26 107 11 99 73 14 60 91 41 2 101 61 51 40 7 21 106 62 20 19 84 103 79 35 5 12 36 63 37 31 34 98 30 102 104 71 18 97 39 100 68 47 24 83 67 15 10 3 69 105 9 45 6 48 29 92 23 54 13 50 22 27 94 75 55 74 76 8 38 78 46 80 56 49 82 33 25 57 4 65 43 64 52 95 88 16 53 87 86 32 28 96 93 66 17 77 44 89 59 42 85 58 70 81 90 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 10 hydrophobe 1 11 hydrophobe 11 0 0 0 0 0 0 0 1 1