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-0.577 0.5168 -0.9937 1.3262 -0.1127 0.2311 -2.0624 -0.6105 1.4324 0.1897 -1.456 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00ABAC1700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.2508 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 18335148634775237876 10985338 8 17905025290705979408 11062273 29 18267849740026483296 14747282 540 17398092874029857509 15064981 113 17904779017735140884 15082195 135 18341888653806667457 15198563 99 18129114320742952294 15347590 135 11458721486147229071 15357212 105 18336831983362656857 15721738 15 18126290985009985568 15968369 26 17981887751137016914 16994733 274 16950573133898925663 18365409 1 16984920666096576313 20642791 239 18336273353344859346 21716022 299 18059306460639745600 23559900 14 18130779062683291443 23576562 1 18412262835729152949 24771750 20 18337957908200591255 4017518 198 17412185731686560520 4046055 25 18129395804394493494 4066623 53 18194113028814009832 4353968 344 17982748381438550270 508180 173 18335145267093512042 5776283 40 18334295345196389931 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.97 21.09 7.94 2.98 22.87 10 0.32 -5.85 22.76 -10.36 2.37 -3.38 0.84 4.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1831.465 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 480.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 52 204 46 90 183 144 193 189 199 53 156 50 175 205 55 102 146 59 78 155 106 135 197 38 177 170 198 69 122 42 185 161 184 202 71 154 21 171 83 51 105 56 143 84 151 182 57 158 195 162 200 61 176 114 179 96 167 70 36 133 121 82 160 39 131 164 119 120 110 80 89 5 130 74 97 125 33 54 173 116 85 196 118 186 48 134 23 115 88 126 159 43 166 140 73 128 79 132 141 190 139 165 150 32 49 109 157 75 66 172 81 163 180 123 63 67 187 98 68 101 136 14 148 194 188 22 92 24 127 138 112 147 47 152 124 93 62 168 192 77 76 95 29 103 181 117 108 26 64 10 15 174 86 45 16 142 91 35 34 111 28 72 99 149 13 2 19 44 11 104 153 27 137 100 30 18 113 191 201 178 41 40 145 6 3 37 25 7 65 17 94 58 31 20 9 87 203 12 169 60 107 129 8 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 -0.12 10 0.05 11 -0.66 12 -0.41 13 0.3 16 0.27 17 0.27 18 0.27 2 -0.08 21 0.71 22 -0.24 23 -0.15 24 -0.15 26 0.44 27 0.3 29 0.06 3 -0.57 30 -0.15 31 -0.15 32 0.57 33 0.3 34 0.09 35 0.11 36 -0.15 37 0.28 38 0.63 39 -0.15 4 -0.43 40 0.14 41 0.04 42 -0.15 43 -0.15 44 0.16 5 -0.57 55 0.37 6 -0.02 62 0.15 7 -0.57 73 0.15 74 0.15 75 0.15 78 0.15 79 0.15 8 -0.81 80 0.15 9 -0.73 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 cation 1 12 acceptor 1 3 acceptor 1 5 acceptor 1 7 acceptor 1 8 cation 1 9 donor 3 18 19 20 hydrophobe 5 10 22 23 24 25 rings 5 11 27 28 29 32 rings 5 2 41 42 43 44 rings 5 6 12 35 39 40 rings 6 23 25 30 31 34 36 rings 6 8 13 14 15 16 17 rings 44 0 0 0 0 0 0 0 1 4