8993 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 17 16 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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 17 10 17 6 8 9 7 11 12 9 18 7 20 21 22 23 10 24 25 13 14 26 27 28 29 30 31 16 32 15 33 17 34 19 35 19 36 37 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 -5.8215 -3.1728 0.5852 3.8029 -0.383 1.5686 2.8059 -0.4203 0.5709 -1.7347 3.2452 4.9998 1.5487 -1.9362 -3.3259 1.5477 -4.1107 -0.3523 0.5825 1.1078 1.7988 3.2394 2.5288 -0.553 -0.0403 2.5406 2.7602 4.0376 5.7711 4.7891 5.4344 2.3343 -1.1494 -3.7232 2.2998 -1.1261 0.5632 1.016 0.5705 0.0422 1.8455 -2.0807 0.8634 0.9931 0.6955 -1.3511 0.942 3.1702 1.9548 -1.924 1.4432 1.5303 -3.3048 1.0881 -3.4199 -4.0743 1.8475 0.5415 0.0011 1.3909 0.1261 1.6721 3.1552 3.6109 3.8593 2.5445 2.423 0.9655 -1.3793 1.7404 1.8999 -3.7821 -3.9742 -5.1522 0.0632 -1.2033 -0.2277 0.205 -0.7093 0.4374 -0.4418 -1.0675 -0.0731 -0.3771 0.4747 -0.6282 0.736 0.8726 1.175 0.8992 0.1328 -0.5269 0.259 0.5774 1.4595 -0.6172 -1.4278 -1.9971 -1.3993 1.312 -0.4041 0.7927 -0.1202 -1.5966 -0.8105 1.2434 1.5531 2.1119 1.5203 -1.0477 0.3709 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000232100000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.9899 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18411698803307407565 1100329 8 18411132507563906794 11582403 64 16664536339326532205 12532896 13 18339082704406249622 12549972 3 17701537540546285704 12553582 1 17691688883450733471 12788726 201 17761482995590557074 13052359 8 18265614479793997922 13140716 1 18408038507175195098 13533116 47 18267024956451229545 136203 1 17905891731627127722 13955234 65 18337393717201900083 14787075 74 17986107637856410061 14790565 3 18265335195488582789 14866123 147 18265895946550558946 14955137 171 18193554472396530178 15842332 3 17916292841438821733 17138139 8 17769341119558833527 1813 80 17553485782324672262 18785283 64 18261110721474552378 18915476 22 18189319187786396277 19591789 44 18409449198047638438 204376 136 18335985349738192125 20510252 161 17834387200585934338 20645477 70 18189610537156300173 21049683 118 18124570205993266840 21054139 6 18341323513757255919 21524375 3 18343864433146716412 2255824 54 18268991977387552543 23419403 2 17551849897927145558 23557571 272 17765157559414450348 23558518 356 17757548934554890184 23559900 14 18049995607086387937 23845131 108 18335136527209974659 266924 78 18120625012301706719 283562 15 17760074521237729810 3091708 16 9334834461380303994 31174 14 18118683210574548695 33824 294 18336549330915897769 3729539 64 18121242908642385110 4340502 62 18410864274181963397 458136 41 18409729534477947677 474 4 18411982455283852753 5312544 6 18411693275462464335 59755656 520 18410854408199051268 6025842 7 18338511937886623613 621550 34 18260547780259083917 633830 44 18273501169089041412 7097593 13 17766281968724528465 7364860 26 18265897951666724490 81228 2 17685775018663754496 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 381.79 8.51 4.63 1.06 5.97 5.25 -0.02 -9.31 0.08 -5 0.66 0.38 -0.07 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 768.013 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 226.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 243 200 255 252 239 226 188 208 238 99 151 244 153 245 110 77 176 44 191 241 80 100 209 92 140 89 171 121 36 234 247 119 74 154 57 102 246 237 168 42 87 143 206 85 131 136 23 123 115 24 240 227 182 46 120 260 51 93 207 169 96 41 157 122 218 233 174 27 210 50 215 101 161 156 201 217 223 192 195 259 180 7 58 235 251 148 60 133 186 172 194 212 205 202 28 94 167 79 216 116 249 196 66 5 224 82 135 189 109 150 159 165 228 162 178 248 163 43 45 173 62 75 111 144 31 177 187 190 236 1 114 257 95 199 250 30 112 181 261 104 185 175 184 193 52 130 17 29 126 53 134 146 221 256 72 106 78 84 64 160 183 21 108 38 141 170 76 155 67 258 12 142 105 118 98 230 166 204 59 129 33 222 20 137 65 86 164 128 68 152 61 73 90 83 124 254 220 55 40 107 81 56 8 197 198 10 6 132 19 69 242 70 14 103 138 179 203 232 11 214 219 97 253 127 145 211 9 225 16 125 3 35 91 39 37 213 117 158 139 231 34 47 25 54 13 147 113 26 22 229 88 71 15 149 49 48 18 32 2 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.12 10 -0.14 11 0.27 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.16 18 0.16 19 -0.15 2 -0.08 3 -0.84 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.81 5 -0.62 6 0.37 7 0.27 8 0.55 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 cation 1 4 cation 1 5 acceptor 5 2 10 14 15 17 rings 6 5 9 13 16 18 19 rings 19 0 0 0 0 0 0 0 1 1