65869 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 35 16 16 16 8 8 7 7 7 7 7 7 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 2 2 2 2 3 3 4 4 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 24 23 5 6 7 13 14 18 24 25 22 31 15 22 19 25 25 26 26 40 41 26 42 43 16 17 15 27 28 29 30 20 32 21 33 19 34 35 24 23 36 23 37 38 39 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 40 41 42 43 0.0206 -3.2986 1.3074 4.0561 -3.3062 -4.545 -2.2994 -0.985 2.1419 1.7758 0.135 0.8822 -2.3853 1.4108 0.1345 -1.4329 -2.6394 2.9562 3.1539 -0.7122 -1.9187 -1.2428 -0.955 4.268 2.5091 0.9689 1.5758 2.2585 0.2358 -0.0497 -2.5141 -1.2405 -3.3786 3.0701 3.7064 0.0335 -2.118 -0.705 5.1689 0.0847 -0.4577 0.2523 1.4172 4.0985 -0.9189 -2.4754 0.7581 -1.9477 -0.3995 -1.4124 -2.9451 0.2083 2.0663 2.7131 0.5611 0.4617 -3.1376 -3.8787 0.2548 1.7238 -1.741 -0.6983 1.3441 2.8129 -2.355 2.6232 -0.5725 1.0311 1.8253 -2.3268 -3.8279 -4.3292 -4.7091 -1.031 -0.7304 1.8911 -1.2802 -2.5349 1.1793 3.8026 -2.5113 -1.1694 3.6854 2.4194 0.3713 -0.2293 -2.0824 0.1753 -1.7266 1.0748 -0.8466 0.7044 1.4698 0.2567 -0.5732 0.8656 2.5198 2.4076 -0.445 -0.0406 0.3253 -1.4278 0.0633 -1.823 -0.7718 -1.9176 -0.4265 1.3654 -1.4169 0.0138 0.3839 1.8722 0.6748 0.0183 1.3212 -0.3666 2.4 -1.8367 0.8405 -2.8098 -1.7442 -2.6912 -0.0237 2.3149 0.0254 2.2358 3.2884 3.1801 2.0668 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001014D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.9945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18200310060145655764 12156800 1 15970549759533985294 12633257 1 18271528722664452938 13402501 40 18413107285896553066 14251745 187 18410852148708616971 15322687 12 16746769603978351981 15664445 248 18113620088430920013 17093844 170 18408040710429659621 19930381 70 17774730740500128743 20600515 1 17677040373443446573 20905425 154 18192707852073315599 23526113 38 18056180394020017828 238 59 18055602149413716839 2803657 2 16754658582954459478 35225 105 17465330470540891670 3524813 1 18411987948626087062 445580 8 15960048813566666146 469060 322 17900298283884906115 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 510.93 6.1 4.98 2.23 1.55 0.34 -0.48 0.86 0.01 -1.23 0.78 0.42 -1.25 1.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1010.714 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 106 14 173 316 16 168 47 141 6 20 62 128 89 265 294 284 68 71 121 300 5 42 307 152 15 251 70 50 198 164 136 273 12 107 302 67 214 7 248 188 299 37 204 256 274 180 286 249 194 57 13 293 240 318 65 172 189 73 9 134 233 310 38 270 239 39 242 149 202 60 171 108 133 254 150 207 279 72 257 3 119 82 212 163 85 116 321 154 226 110 305 83 33 190 69 53 320 306 36 35 158 123 115 219 314 184 264 10 64 55 313 4 2 203 27 159 8 283 319 160 258 24 100 206 135 58 272 48 247 25 197 54 49 155 244 86 304 56 11 217 145 199 261 144 148 175 161 263 282 46 174 213 21 66 118 167 113 61 91 303 223 280 200 296 81 40 185 292 18 126 127 312 43 177 285 142 125 140 137 124 238 34 221 41 101 229 153 298 252 208 76 29 311 157 183 99 30 295 210 19 52 241 271 138 132 211 22 23 235 96 28 95 63 255 232 84 220 234 109 170 281 179 169 291 230 178 139 315 243 17 79 288 216 215 196 44 268 250 147 90 181 224 32 80 102 112 266 31 103 111 122 277 228 245 187 262 151 156 98 309 191 231 166 120 278 162 267 88 246 77 259 104 308 94 78 227 129 297 97 87 51 269 176 114 218 260 130 131 74 236 192 276 26 117 75 222 289 275 195 93 317 287 45 182 186 92 253 322 193 143 290 105 301 225 209 237 59 205 201 165 146 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.11 10 -0.58 11 -0.85 12 -0.85 13 -0.01 14 0.23 15 0.25 16 -0.15 17 -0.15 18 0.41 19 0.05 2 1.45 20 -0.15 21 -0.15 22 0.63 23 0.11 24 -0.11 25 0.5 26 0.55 3 -0.46 31 0.42 32 0.15 33 0.15 36 0.15 37 0.15 38 0.06 39 0.15 4 -0.08 40 0.4 41 0.4 42 0.4 43 0.4 5 -0.65 6 -0.65 7 -0.79 8 -0.7 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 11 donor 1 12 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 4 10 11 12 26 cation 5 4 9 19 24 25 rings 6 13 16 17 20 21 23 rings 26 0 0 0 0 0 0 0 1 6