46931055 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 15 8 8 8 8 8 8 8 8 8 8 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 3 4 4 5 5 6 6 7 8 8 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 2 3 7 9 13 15 12 18 14 30 16 19 31 17 32 18 19 13 16 20 21 22 15 17 23 24 25 26 27 28 29 33 34 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 4 13 16 20 3 1 14 5 15 17 23 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 -0.3288 0.8025 -1.4891 3.2007 -4.1559 0.9005 -0.9706 -4.751 0.1812 4.826 0.2992 2.5213 1.5121 -3.1208 -2.0548 1.8358 -3.7474 4.3323 0.2069 3.2242 0.8122 2.0302 -2.713 -1.2657 -2.4962 2.5852 1.3225 -2.9982 -4.2304 -4.5305 -0.4987 -5.1296 4.759 -0.4776 -2.4083 -1.2798 -1.6513 0.8075 -0.9113 2.0396 -2.634 1.7794 -3.6648 -0.8319 3.5754 0.2794 -0.7621 0.0687 -0.4475 1.4361 1.3611 0.148 3.0957 -0.1693 -0.3404 -1.5858 0.1969 0.2976 -0.6661 2.1872 1.0898 2.1542 1.2127 -1.0502 -3.2083 2.6047 0.6462 3.4679 -0.5454 -0.8098 0.2857 0.9744 0.8432 0.005 -2.0141 1.1494 0.1001 0.7996 -1.6198 -0.1671 0.3025 0.737 -0.2227 -0.8827 0.2303 1.3352 -0.5008 -0.8812 1.0324 0.8064 1.7452 -0.3511 -1.2009 -1.1607 -1.7871 0.1445 -0.7413 -0.0435 -2.6542 0.8012 2.2193 0.277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC1C6F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.8089 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.62 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18195817258235035003 12403259 327 17313397733469511425 12403260 363 18338515373886963959 12633257 1 17967824842445381353 14178342 30 18341063921517871713 15003188 8 18339633439594247057 15420108 30 18057875862562242911 17041 49 18262233451632012624 17093844 170 17975693887988476325 192875 21 18196920287620283431 20600515 1 18343302591426914472 20671657 1 18045791340308708932 21524375 3 18272654579838289647 23419403 2 16761376659013779587 23558518 356 18049158070809382811 23598291 2 18192706967610232710 3286 77 17531531013287241363 4175511 71 18261670501821113628 5939293 188 18336558174064292965 6992083 37 18267010825317800486 7097593 13 18046622580052738730 7832392 63 18193841676642828852 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 336.17 7.6 3.93 1.29 0.93 0.26 0.3 1.75 -4.86 0.78 1.83 -0.13 0.05 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 631.263 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 207.4 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 2 138 42 72 219 112 85 251 212 116 236 148 66 32 266 142 70 80 55 258 16 13 74 183 100 65 134 94 196 243 144 150 57 172 159 228 190 6 51 56 79 77 104 234 9 31 39 217 226 240 225 99 92 153 192 33 53 67 17 137 63 151 214 247 230 169 140 262 181 194 202 47 97 62 21 48 20 188 71 4 235 125 12 193 179 11 265 75 147 248 149 93 117 36 261 161 239 173 204 264 43 124 271 110 52 68 23 253 95 252 143 128 8 269 180 44 227 50 106 250 182 108 201 109 222 221 73 167 272 174 28 165 259 37 195 213 114 254 197 129 40 218 14 90 35 10 7 45 185 187 91 127 103 58 154 118 19 122 27 69 263 38 15 242 87 176 164 54 171 155 26 168 199 260 133 189 249 246 88 215 210 141 115 24 200 203 162 78 231 30 102 25 83 123 224 130 84 237 5 220 34 209 241 60 29 96 136 89 160 232 1 267 223 132 126 82 59 41 145 119 233 158 229 156 98 46 257 186 111 86 245 135 139 175 81 268 22 61 206 113 208 184 163 177 120 211 157 216 121 170 105 205 18 152 191 107 166 146 255 207 3 64 270 49 76 101 238 178 131 198 244 256 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 1.51 10 -0.57 11 -0.57 12 0.28 13 0.28 14 0.28 15 0.28 16 0.28 17 0.28 18 0.66 19 0.66 2 -0.55 3 -0.55 30 0.4 31 0.5 32 0.4 33 0.06 34 0.06 4 -0.43 5 -0.68 6 -0.43 7 -0.77 8 -0.68 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 acceptor 1 11 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 19 2 0 2 0 0 0 0 1 1