57836821 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 46 47 48 49 50 51 52 8 8 8 8 6 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 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 5 6 12 37 12 16 52 6 7 25 9 26 8 27 28 10 29 30 11 31 12 32 33 13 34 14 35 15 36 18 38 17 19 39 21 40 41 20 42 22 43 23 47 48 44 45 46 24 49 24 50 51 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 5 1 7 6 25 2 1 6 1 9 5 26 2 1 16 4 17 19 39 3 1 9 6 31 11 34 13 2 1 13 11 35 14 36 15 2 1 15 14 38 18 20 42 1 1 19 16 43 22 49 24 2 1 23 20 50 24 22 51 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 4.347 2.1716 2.1102 -0.6606 3.8412 3.2204 4.7593 4.043 1.8576 3.1436 0.7202 2.4299 -0.5951 -1.7274 -3.0408 -1.0282 -0.5518 -4.2191 -2.5179 -4.4636 -0.8023 -3.1907 -5.2206 -4.6261 3.3523 3.4223 5.4074 5.4247 4.7907 3.4414 1.8008 3.7562 2.37 0.7771 -0.6415 -1.6584 1.7018 -3.0685 -0.5109 -1.0231 0.5236 -5.1149 -3.103 -0.3801 -1.8724 -0.332 -5.0946 -3.5636 -2.5717 -6.3065 -5.2408 -0.9129 2.7453 -3.6331 -2.3846 -3.4538 1.4174 2.5995 0.5079 -0.5764 3.0066 -1.4708 2.4748 -2.5114 2.9081 2.3705 2.8009 -2.3304 -2.5382 2.3195 -2.155 1.2591 -1.3534 -1.1195 0.0949 -0.9781 0.9592 2.7348 1.0764 0.0265 -1.1913 -0.0944 3.8097 -1.9789 -0.8911 1.6734 3.6966 1.5983 -4.3101 3.5873 -1.4579 -3.4358 -2.7557 2.7641 -2.9827 -1.5535 -1.1623 -0.4464 1.7045 0.9514 -0.328 0.1397 -1.7797 -3.2579 -0.7639 0.2238 2.12 0.2549 -0.5756 0.1103 0.1486 0.9678 -0.2789 0.1133 0.1959 0.9462 -0.2201 0.2601 -0.166 -0.546 -1.9905 0.261 -0.4371 1.2964 -2.9167 0.0899 0.7256 0.181 -1.4247 1.1681 0.8278 -0.5784 1.4836 1.7489 -1.0107 -0.6401 -0.4003 0.9287 -0.968 1.0181 0.7559 -0.9186 -0.1288 -2.4116 -1.9779 -0.1723 -0.8386 -3.9065 -3.0407 -2.5234 2.0777 1.8342 0.4878 0.7454 -0.2184 1.1737 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0372851500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.8951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.583 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 18131634452327365831 12978246 48 18409726274629568208 13122387 1 18050280375959934720 14117953 113 17474099900179448205 16120349 306 18342181119789486729 21623110 236 18268996384868030385 338550 245 18334860532585198668 45266715 3 17408770639379139261 463206 1 18336834211501513944 57091435 65 18337115574660887659 6433294 58 18409730642753973256 9543594 6 18340483464903348384 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 10.29 5.4 1.54 1.63 0.46 -0.82 -3.73 2.88 -1.36 -0.31 0.01 1.32 -1.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 915.494 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.7 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 155 211 118 234 220 236 233 222 63 98 70 81 64 62 44 9 121 204 143 38 89 189 18 221 122 112 109 237 209 101 123 117 24 163 132 146 87 134 53 120 77 144 170 28 203 82 83 49 165 23 32 224 59 223 227 124 140 179 229 162 213 72 34 8 195 55 91 99 113 228 40 119 58 217 126 19 188 218 205 45 52 105 239 215 7 172 161 136 67 158 235 157 29 76 167 13 137 212 33 88 107 110 194 226 142 152 230 35 202 127 60 27 75 3 103 207 85 214 79 145 184 135 190 164 37 97 133 186 90 219 84 17 151 92 174 131 5 95 78 30 128 56 182 187 94 197 191 74 185 178 183 61 102 26 156 177 238 14 111 50 42 150 36 46 149 12 86 96 54 57 201 232 65 241 43 100 173 25 216 198 93 10 199 20 21 139 210 4 160 193 41 153 108 168 125 68 106 115 138 192 169 2 240 166 71 69 196 73 51 208 22 129 175 47 148 39 66 176 159 116 171 11 154 130 141 147 231 15 181 31 16 225 48 200 206 104 180 114 6 80 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.3 10 0.06 11 -0.15 12 0.66 13 -0.15 14 -0.15 15 -0.15 16 0.42 18 -0.29 19 -0.29 2 -0.65 20 0.28 22 -0.15 23 -0.29 24 -0.15 25 0.1 26 0.1 3 -0.57 31 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.15 4 -0.68 42 0.15 43 0.15 49 0.15 5 -0.05 50 0.15 51 0.15 52 0.4 6 0.09 7 0.09 9 -0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 3 2 3 12 anion 24 3 2 1 5 5 0 0 1 1