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-2.8309 1.896 0.3993 2.6016 1.8534 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014E1D0A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.4225 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 18126842690501097183 12788726 201 18265353857142667580 14026016 164 18334577979587449532 140371 6 17905326222601367069 144659 178 18049717718254908184 14747282 125 17988347239651654234 14790565 3 18196932175947775594 15297060 5 18200595791467105881 15420108 30 18337100173098347846 16120349 306 18268156344298284425 19311894 1 18268147737299400022 20764821 26 18120942960114703653 21796203 349 16252551217599572121 23559900 14 16532568869025269196 3493558 16 17478324232485204377 373842 8 18118963586224546721 581034 39 18267569248502176008 6287921 2 17474947632113176112 9543594 6 18120939408666775804 9961470 85 17832706768978641461 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 667.39 11.02 8.75 1.86 12.81 1.65 0.26 -7.13 -2.27 -4.21 -0.97 0.55 -0.1 -3.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1345.935 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 391.2 Conformer RMSD 7 2009.12.11 1.8 Diverse Conformer ID List 6 2012.02.08 1 87 117 144 114 161 43 107 10 81 135 44 150 146 46 74 3 36 32 13 156 90 28 7 15 129 136 50 24 170 20 40 176 181 52 34 106 125 109 148 37 172 66 29 47 163 86 166 4 126 99 143 92 138 26 59 51 97 167 151 91 105 96 164 175 54 134 69 162 171 85 30 121 140 16 63 130 139 160 178 65 18 152 76 79 9 71 127 2 93 70 39 8 159 142 23 118 123 62 55 83 67 48 169 42 82 179 73 12 116 120 77 19 119 94 80 6 112 182 122 53 173 38 113 180 61 174 110 45 141 149 88 124 33 22 25 111 101 5 35 17 27 57 64 128 98 102 115 95 31 89 11 157 133 147 153 41 154 58 21 137 131 165 132 56 168 104 145 75 177 155 158 68 84 103 108 78 100 14 49 72 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 16 0.14 19 -0.28 2 -0.57 20 -0.29 21 0.14 22 0.28 23 -0.12 24 -0.12 25 0.47 26 0.09 27 0.09 28 0.47 29 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 67 0.15 76 0.15 77 0.15 78 0.15 79 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 12 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 21 hydrophobe 3 15 17 18 hydrophobe 6 23 24 25 26 27 28 rings 6 26 27 30 31 32 33 rings 33 2 0 2 1 1 0 0 1 5