8172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 5 7 6 8 9 23 10 24 6 11 12 13 14 9 15 16 10 17 18 19 20 21 22 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 1.7763 -1.7775 5.3545 -5.3543 0.6155 -0.6153 2.9653 -2.9649 4.1658 -4.1656 0.6061 0.6114 -0.6065 -0.6118 2.9854 2.9977 -2.9886 -2.998 4.152 4.177 -4.1454 -4.1707 5.3423 -6.1024 0.3768 -0.3763 -0.2577 0.2569 -0.4423 0.4437 -0.4039 0.4034 0.5225 -0.5232 -1.0948 -1.0845 1.096 1.0856 -1.0322 -1.0689 1.032 1.0683 1.2065 1.1342 -1.1953 -1.1394 -0.7655 -0.3642 -0.0187 -0.0187 0.0332 0.0333 -0.0084 -0.0084 0.0031 0.003 -0.0091 -0.0092 -0.8899 0.8807 -0.89 0.8809 0.9018 -0.8684 0.9015 -0.8686 0.8459 -0.9169 0.8551 -0.9144 0.8624 0.0246 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FEC00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.6024 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18040716969681563525 14123238 8 18410575088958046252 17834072 33 18200874088130625909 17834076 25 18409730659748784203 18342897 14 18131070433000556705 20645477 70 18201160932370832022 20719005 15 18410292514722915364 22485316 2 18410290311426070863 23402539 116 18343014502263280685 366044 4 18410292518786300378 42788 4 18410856564145818405 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 182.32 11.7 0.75 0.58 0 0 0 0 0.12 0 0 0 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 323.865 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 119 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 9 95 122 104 112 76 147 72 16 87 27 117 148 100 8 5 75 71 136 7 126 69 1 45 119 108 48 47 134 70 6 64 84 3 133 143 88 22 86 41 83 120 18 111 142 96 89 140 118 34 15 90 36 145 121 97 138 2 102 29 30 51 56 40 149 73 129 130 20 103 125 77 46 113 21 114 137 17 19 78 38 81 94 14 109 74 50 31 124 28 39 54 146 10 139 141 98 42 59 61 66 24 127 32 57 55 105 35 106 91 116 52 13 68 110 4 33 65 53 63 107 67 43 144 25 60 92 132 80 49 11 101 128 26 12 123 85 23 62 58 37 93 135 82 131 115 44 99 79 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.56 10 0.28 2 -0.56 23 0.4 24 0.4 3 -0.68 4 -0.68 5 0.28 6 0.28 7 0.28 8 0.28 9 0.28 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 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 10 0 0 0 0 0 0 0 1 1