46523178 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 16 16 8 8 8 8 8 7 7 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 2 2 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 25 26 27 28 28 3 4 8 16 16 20 15 24 28 26 28 12 14 15 17 38 11 12 15 29 13 30 31 32 33 14 34 35 36 37 18 19 39 40 21 41 22 23 21 25 42 24 43 27 44 26 45 46 47 27 48 49 50 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 10 11 12 15 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 44 45 46 47 48 49 50 -1.6084 0.1334 -2.666 -0.3822 -1.4306 3.7896 4.297 -2.2622 -0.4513 -2.7324 -3.8556 -2.4564 -3.6691 -3.4436 -1.4858 -1.1814 0.8611 -1.691 1.7791 0.024 -0.9925 2.3289 2.0754 3.165 0.9706 3.4548 2.9249 4.5047 -3.0323 -4.8074 -3.9512 -3.3166 -1.5864 -2.825 -4.5591 -3.2957 -4.3285 -0.6155 0.7615 1.2737 -2.5249 -1.2281 2.1088 1.6433 0.7846 2.0051 0.8722 3.1545 5.5761 4.1763 1.1896 2.0161 1.7209 0.6875 -2.5885 -0.1209 0.9418 -0.008 -3.1445 -2.4087 -1.9946 -1.3534 -0.5746 0.4185 -2.7233 2.4242 -3.4875 3.6712 -2.2997 3.5096 4.2999 -1.8189 -1.6798 -0.7239 3.8024 -0.1171 -0.5719 0.9337 -3.3417 -2.0371 -2.6957 -1.297 -1.6021 -0.532 -0.2827 1.4043 0.4694 -3.282 -3.9301 -4.2637 4.1136 5.2828 -2.2855 -2.0547 4.7934 3.7856 3.0693 -0.09 0.8144 1.8968 -1.6723 0.5329 -2.5042 -2.2537 1.8102 -1.8616 0.241 -0.6352 -0.2273 -0.1858 0.7672 -1.2566 1.2995 0.167 0.5906 -0.4854 0.2711 -0.197 0.3002 1.3633 0.8739 -0.8905 1.5269 -0.8136 2.4613 0.3871 1.577 -1.1861 -0.6818 0.2214 1.605 -1.9363 -1.8698 1.9966 1.869 0.6122 -0.4784 -1.2195 1.269 -0.3835 -0.7263 1.2618 -1.8447 2.4515 2.8888 2.102 3.269 2.5204 -1.3843 -1.5935 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C5E32A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.3802 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.922 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18409730659817888751 10675989 125 17617907285161477612 11513181 2 17050216675903507774 12156800 1 16612593159240332832 12553582 1 18412539942133461809 12788726 201 18340489962967327496 128993 33 17979080387980319054 13122387 1 18410851019132062417 13402501 40 18195239155795235648 14081887 123 18409445886500986414 14114207 22 16171649654538623714 14955137 171 18049758331365413347 151778 21 17329448150534901512 20715895 44 17389356261698034287 20764821 26 18194653021265459353 21141583 151 18341337794328329210 22749437 52 17902495004937831886 23558518 356 17835795296855188247 3493558 16 17908390612905442034 35225 105 17911255930883981737 3797600 57 18334860537006318596 392239 28 18339072822008670752 469060 322 17241351138389355097 5312544 6 17689716359817506069 539174 4 16609962852448909812 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 544.62 6.79 5.56 2.04 4.06 3.56 -0.32 -1.65 -1.07 -2.3 2.58 0.01 0.94 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1145.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.1 Conformer RMSD 7 2010.07.16 1.2 Diverse Conformer ID List 6 2012.02.08 1 60 46 232 187 257 273 226 212 239 21 190 98 285 294 213 65 62 73 278 79 51 282 121 240 177 96 88 215 263 127 103 91 29 97 93 155 280 183 76 162 86 255 16 272 180 198 185 138 250 230 254 68 296 14 131 94 41 87 25 258 108 9 132 156 47 160 191 31 17 276 146 152 8 154 158 193 167 85 102 153 168 53 298 159 125 284 236 233 161 235 216 164 270 134 128 19 206 34 58 262 201 107 145 37 275 111 165 292 30 283 203 105 244 101 196 112 220 261 227 142 118 264 11 149 290 224 245 15 143 33 42 200 109 192 44 104 74 188 90 210 189 237 286 184 178 238 289 99 139 140 202 287 35 18 186 28 175 144 89 222 242 225 150 205 133 288 271 113 72 55 114 137 95 269 40 211 209 214 251 78 129 2 253 170 141 243 4 77 64 207 59 50 274 147 24 234 106 100 20 43 172 123 122 116 54 32 70 61 229 265 110 266 157 57 246 92 194 75 10 241 45 23 176 279 267 67 48 130 260 181 136 248 56 135 49 13 36 249 199 218 223 38 115 173 277 22 293 39 84 66 126 148 6 163 297 52 80 228 119 174 195 247 82 281 208 81 182 83 171 197 120 259 221 256 69 268 217 27 124 151 295 26 63 179 291 3 204 7 12 169 71 219 117 5 231 252 166 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.5 10 0.06 12 0.36 14 0.36 15 0.57 16 -0.02 17 0.44 18 -0.15 19 -0.14 2 -0.08 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.18 26 0.08 27 -0.15 28 0.56 3 -0.65 38 0.37 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.57 6 -0.36 7 -0.36 8 -0.85 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 16 18 20 21 rings 5 6 7 24 26 28 rings 6 19 22 23 24 26 27 rings 6 8 10 11 12 13 14 rings 28 1 0 1 0 0 0 0 1 2