38258 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 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 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 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 23 23 24 24 27 27 19 20 23 42 24 43 21 22 25 26 17 21 23 18 22 24 17 25 30 18 26 31 19 21 32 20 22 33 25 27 40 26 27 41 19 28 20 29 34 35 36 37 38 39 2 2 1 1 1 1 2 2 2 2 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 1 1 1 1 17 9 11 19 28 3 1 18 10 12 20 29 3 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 2.2684 -4.8245 6.7756 -3.1391 6.6235 -6.8354 1.4789 -1.5053 5.2186 -4.5757 2.9921 -2.9723 4.4319 -6.1582 1.2007 -1.2037 3.8604 -3.8336 3.3925 -4.9677 5.5524 -5.9601 6.1156 -3.9175 1.855 -1.8598 -0.0128 3.8625 -3.2921 3.208 -3.2111 4.3796 -7.0696 5.5637 6.8737 -3.265 -4.6545 -0.0161 -0.0269 1.5735 -1.5567 6.0872 -3.7249 1.7982 -1.9084 -1.2304 2.9661 2.0128 1.7465 -1.4707 -1.4325 0.1963 1.1964 -0.6914 -0.615 2.2704 -0.2206 -1.9633 -1.9325 0.0067 0.1037 1.4485 -0.8153 1.5477 0.9969 -0.9187 2.372 -1.3832 -1.3357 -2.7444 -0.4588 0.4494 -0.6465 -0.6185 3.2825 -0.6296 -1.7894 -0.6315 2.0743 3.0938 -3.49 -3.2496 -1.8088 -1.7672 -1.3678 3.086 -0.833 -1.2885 -0.9173 -0.2335 0.5838 0.6139 -1.0499 -1.0266 0.0704 0.2556 0.5273 0.5737 -0.137 -0.4161 1.202 1.2208 -0.3918 -0.3357 -0.5013 -0.7586 0.2174 0.2018 0.2943 0.7872 0.118 0.1473 1.0757 -1.3824 -1.222 1.5181 1.5603 -0.1215 -0.5876 0.6588 1.0282 1.6126 1.15 1.8756 0.105 2.1334 2.1581 -1.5893 -0.9999 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000957200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.3152 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.497 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18342452655948253335 13103583 49 11602812472103659055 13167372 99 18413106156541414392 13402501 40 18408322198265417996 14394314 77 18410578358241678873 14739800 52 18337658776581568570 15183329 4 18412266112641630194 21298829 104 18410012160770157488 23559900 14 18201147862817213273 245318 6 17605573225639524509 2838139 119 18411698781278247894 445580 204 18412823620512836912 5104073 3 17676482878141079506 5385378 56 17895188871074430066 543368 44 18412260636980145391 57724786 102 17532098357345667220 59755656 520 18040996245635947795 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.84 18.81 3 1.01 3.32 0.69 -0.01 8.3 -0.92 -0.31 0.49 -0.27 -0.41 -0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 973.553 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 179 184 36 31 28 120 133 169 166 108 176 100 9 123 211 21 151 157 5 7 212 213 153 34 226 234 45 232 158 204 199 149 95 201 160 167 58 230 20 72 43 229 190 195 146 32 144 173 75 228 101 172 191 77 8 92 51 182 49 214 161 221 27 222 134 40 53 121 129 181 50 94 140 218 23 61 148 10 47 227 142 170 41 220 89 159 102 209 175 205 83 180 189 115 44 137 111 219 87 79 106 99 117 194 76 188 68 162 231 174 29 62 138 145 57 71 52 24 110 233 156 127 15 164 139 64 18 116 187 122 6 130 97 96 126 81 223 98 114 78 118 54 19 16 171 12 196 216 128 65 135 70 152 3 104 178 84 202 155 4 37 107 183 66 85 67 124 91 203 225 185 80 88 90 217 46 74 39 113 193 200 150 56 42 60 125 206 112 35 93 147 210 215 165 143 192 141 207 105 109 48 132 208 11 197 25 59 38 17 131 198 224 136 69 119 86 13 63 30 168 163 177 22 154 73 33 103 82 186 2 26 55 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.57 10 -0.66 11 -0.73 12 -0.73 13 -0.49 14 -0.49 15 -0.73 16 -0.73 17 0.66 18 0.66 19 0.57 2 -0.57 20 0.57 21 0.69 22 0.69 23 0.58 24 0.58 25 0.69 26 0.69 27 0.6 3 -0.68 30 0.37 31 0.37 32 0.37 33 0.37 4 -0.68 40 0.37 41 0.37 42 0.4 43 0.4 5 -0.57 6 -0.57 7 -0.57 8 -0.57 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 18 1 1 acceptor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 10 14 18 20 22 rings 5 9 13 17 19 21 rings 27 2 0 2 0 0 0 0 1 45