70658315 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 17 39 17 4 5 18 19 6 20 21 8 22 23 7 11 9 13 10 24 25 12 26 27 17 28 29 14 32 16 30 31 15 33 15 34 35 36 37 38 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 -6.2301 -4.5045 -0.2378 0.5007 -1.7222 1.9693 2.4452 -2.5693 1.5152 -4.0584 2.8559 1.5766 3.8078 4.2186 4.6945 0.6526 -4.9139 -0.1447 0.2591 -0.0033 0.4188 -2.1097 -1.8224 -2.4247 -2.2337 1.8172 0.484 -4.4149 -4.2074 1.2962 2.6007 2.4986 4.193 4.909 5.7554 0.9273 -0.3878 0.7147 -6.7923 -0.0693 1.3863 -1.7249 -0.9176 -1.9892 -0.7226 0.4761 -0.7128 1.6037 -1.0088 -1.7628 2.7096 0.6346 -1.6042 -0.4055 3.8696 0.2378 -1.2118 -2.6958 0.0276 -1.4662 -2.651 -2.5288 -0.1454 -0.0656 2.0343 1.2849 -1.6281 -1.5558 2.3005 3.0894 -2.7023 1.5626 -2.4141 -0.2822 4.3252 3.5352 4.6405 0.7343 0.1849 -0.0535 -0.5185 0.556 -0.2376 0.2744 -0.2568 -0.1952 -0.5632 -0.0075 0.5529 0.4987 -0.5095 0.3003 -0.2309 0.1633 0.042 -1.4844 -0.6434 0.7713 1.5058 -1.0219 0.7118 -1.1231 0.623 -1.5291 -0.7403 -0.8383 0.9303 1.4771 0.5965 0.9663 -0.9239 0.517 -0.4278 -0.7933 0.0992 0.9377 0.2071 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436290B00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.8665 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18333453140300126139 10366900 7 17530962493120037123 10688039 33 17967814903590728917 11045977 3 17968101954052070707 116883 192 18197785397445462630 12166972 35 18131912676430012139 12507557 5 18412546526750875907 13583140 156 18188501267242165051 14341114 176 18187654604617915779 14464042 87 18202007594751779625 14790565 3 17688030130088233532 15210252 30 17968386766081558460 15420108 30 17769917285289699360 1601671 61 18341895177751122302 18335252 114 18339069394946236253 20671657 1 18266741479022733237 21033648 29 17386549346109297149 212847 35 18334296474097328103 21285901 2 17916317043405377622 21478907 32 18121780522235625322 21503847 285 18260266377689694227 221357 26 18335697230995512469 22289505 5 18335415742616694982 23402539 116 18202274792988205262 23402655 69 18409449223870339294 23558518 356 17755860075704057554 3014063 31 18410572868460584296 345986 75 17897988163032348170 34934 24 18340764953313275022 351380 180 18409166615264595575 5939293 188 18341048622643708204 7832392 63 18268706276421433598 84936 182 17837772596888272528 8509985 295 18408881828266693519 9981440 41 17402322067426429816 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 338.11 10.94 3.2 0.74 15.33 3.69 0 -1.64 -0.05 -1.5 -0.3 -0.24 -0.02 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 670.671 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.7 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 4 233 78 172 31 140 6 208 94 160 131 201 2 176 77 218 25 216 244 173 219 8 180 105 195 15 159 232 74 96 84 157 197 148 62 118 212 79 138 133 41 230 101 228 37 142 237 185 153 154 240 12 202 222 181 213 102 169 104 243 141 13 165 193 72 204 210 28 68 177 115 17 14 146 149 116 75 145 192 225 236 152 227 135 93 35 207 50 151 67 179 158 214 130 83 88 211 226 139 203 220 71 235 46 92 129 200 11 126 156 191 43 108 52 221 186 238 163 53 99 137 9 22 111 127 121 89 223 178 205 231 136 170 51 155 38 168 187 27 161 45 198 20 184 107 234 55 34 164 64 1 5 162 132 80 59 95 70 21 224 36 229 33 65 166 196 109 100 56 183 16 206 3 66 103 175 7 47 119 32 215 10 128 189 167 98 23 86 48 40 58 144 194 242 241 26 57 123 209 150 76 39 110 81 120 42 61 199 44 91 171 117 122 63 54 125 69 147 97 29 30 190 112 106 182 134 113 114 90 124 174 188 85 239 143 217 18 19 87 82 60 73 49 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 0.06 11 -0.15 13 -0.15 14 -0.15 15 -0.15 17 0.66 2 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 39 0.5 4 0.14 6 -0.14 7 -0.14 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 17 anion 5 3 4 5 8 10 hydrophobe 6 6 7 11 13 14 15 rings 17 0 0 0 0 0 0 0 1 1