46933106 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 43 44 45 8 8 8 8 7 7 6 6 6 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 4 5 5 5 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 16 24 10 6 25 22 11 22 30 15 8 9 10 13 15 11 26 12 14 16 17 14 27 28 18 19 20 29 31 32 33 21 34 21 35 36 23 37 38 39 40 41 42 43 44 45 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 3 15 18 8 2 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 43 44 45 3.3149 0.7257 2.4959 -5.9239 -4.3026 1.3304 -0.689 -0.6865 -1.8943 0.5506 -3.097 1.6467 -1.8893 -3.0945 0.5557 2.979 1.3238 0.944 3.9886 2.3335 3.6658 -5.5976 -6.6367 4.7014 3.2553 -1.896 -1.9028 -3.9839 0.2947 -4.2206 1.9315 0.9641 0.2263 5.0442 2.0822 4.4509 -6.4343 -6.6166 -7.6301 4.7848 5.1187 5.2692 3.5234 2.6912 4.1732 -0.7499 -0.9559 2.8054 0.5369 -0.8825 2.1663 -0.1351 1.0775 -0.7884 -0.7445 -0.2292 -1.1353 1.6366 0.9835 1.7841 -1.1211 -1.5185 2.0592 -1.49 -1.8872 -1.8732 -0.4793 -1.4686 -0.7656 3.1746 -1.7354 2.583 1.478 -1.5521 -1.7612 1.6361 3.1391 1.6045 -1.5036 -2.1878 -2.1611 -2.4515 -1.5401 -1.1391 -0.4424 -1.7769 -0.0463 2.2885 3.8775 3.6627 -1.6022 -2.0645 0.031 0.4805 -0.4761 -0.4104 -0.3927 0.2969 -0.6502 -0.8568 -0.2184 0.0781 0.729 0.4712 0.5813 -0.3346 1.38 2.0365 0.5544 2.2691 1.8563 -0.1243 -0.5889 -1.9353 -1.1097 -1.1862 1.2639 0.8359 1.7266 -0.9835 2.2417 2.2081 2.7247 0.3065 3.2821 2.5495 -0.1542 -1.68 -0.2722 -2.9782 -1.8825 -1.3351 -1.6931 -1.7306 -0.7717 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC247200000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.8945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17822021890613663056 11578080 2 17678761126331185305 11796584 16 18040715832249193859 12166972 35 17531239497231101394 12236239 1 18114745923596637894 12553582 1 18271798000240212279 12644460 14 18342182214910863625 13140716 1 18129084788348014231 133893 2 17905566173311942844 13533116 47 17821446837986026155 14178342 30 17914617146830984697 14341114 176 15554445193636037923 14955137 171 17775004565786221792 15163728 17 12246251224768485787 16945 1 18125716790815773896 17349148 13 17989479728528795983 17492 54 18041014942155237606 1813 80 18341326695636983818 18222031 100 18131067113112338095 18681886 176 18202569483937663620 200 152 17313665932386116683 20028762 73 17845643859436262263 20600515 1 18271514309181423162 20645477 70 18340769329615852997 20691752 17 17750498740820806398 21033648 29 16342842236821240355 23557571 272 17489034738523385053 23559900 14 18131355193732958431 25147074 1 18056180591720493119 3004659 81 18341897390149753829 3411729 13 18128525145144806608 350125 39 18342461413740030145 4340502 62 17969219100029151530 5104073 3 18272654589245382923 5895379 119 17202504224786969953 7495541 125 18114175320327583975 8863177 126 18117285955404851667 9981440 41 17549829228248632364 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.05 10.78 2.81 1.8 18.28 2.25 -0.21 -4.77 2.18 -3.02 -0.56 -2.33 -0.47 -1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1021.8 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.8 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 5 124 74 30 60 99 72 59 82 111 76 104 39 118 58 62 25 108 109 92 119 29 68 86 14 52 122 55 100 84 80 81 3 88 90 116 27 67 112 49 113 31 125 1 35 101 45 78 115 93 13 121 46 56 69 36 114 4 96 9 123 102 37 61 87 106 71 18 65 42 20 21 95 10 54 23 51 98 63 15 75 26 120 79 91 97 107 89 19 66 85 50 12 117 38 105 40 34 110 47 77 64 53 17 70 43 94 22 32 24 103 73 57 44 83 33 6 48 2 8 41 16 7 28 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.4 11 0.12 12 0.09 13 -0.15 14 -0.15 15 0.3 16 0.08 17 -0.15 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 0.06 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.22 30 0.37 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.55 6 -0.51 7 0.09 8 0.09 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 12 16 17 19 20 21 rings 6 7 8 9 11 13 14 rings 25 0 0 0 1 1 0 0 1 5