62142 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 51 52 53 54 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 13 7 40 8 41 9 42 12 49 8 9 23 10 24 11 25 12 26 27 28 29 14 30 31 15 32 33 16 34 35 17 36 37 18 38 39 19 43 44 20 45 46 21 47 48 22 50 51 52 53 54 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 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 1 1 7 3 8 9 23 1 1 8 4 7 10 24 1 1 9 5 11 7 25 2 1 10 1 8 12 26 1 1 11 1 2 9 27 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 44 45 46 47 48 49 50 51 52 53 54 -3.0727 -1.6572 -6.376 -6.7037 -3.8928 -3.1815 -5.4028 -5.483 -4.0139 -4.3053 -2.915 -4.2993 -0.5758 0.7461 1.9514 3.265 4.4663 5.8114 7.0079 8.3161 9.509 10.8059 -5.6717 -5.4975 -3.88 -4.3401 -2.9305 -5.2045 -4.2052 -0.6619 -0.5952 0.8214 0.7458 1.9582 1.8597 3.2513 3.3668 4.3634 4.463 -7.2436 -6.6967 -4.0101 5.9363 5.7953 7.0601 6.8668 8.2498 8.4683 -2.384 9.3531 9.596 11.0082 10.763 11.6458 0.7242 -1.1263 -1.6714 1.0963 -2.7713 3.4388 -0.9324 0.5291 -1.5145 1.3307 -0.5886 2.7641 -0.3213 -0.9252 -0.1067 -0.7134 0.1222 -0.4566 0.4171 -0.1705 0.7197 0.1561 -1.0391 0.5786 -1.7087 1.3694 -0.5508 3.3048 2.7933 0.6923 -0.2604 -1.955 -1.0011 -0.0616 0.9229 -0.776 -1.7363 1.1394 0.2092 -1.2692 1.0635 -2.6202 -1.4559 -0.5858 0.5105 1.4265 -0.283 -1.1724 2.9469 1.7269 0.8162 -0.8396 0.0793 0.8073 0.1985 0.0725 0.6637 -0.1032 -0.4786 -0.2204 -0.0761 0.3651 0.187 -0.1941 -0.3346 0.3277 -0.3741 0.0842 -0.3879 0.1119 -0.3355 0.1123 -0.2708 0.2635 -0.0847 0.4736 -1.1343 1.4608 1.2578 -1.2914 -1.4324 0.0371 1.4183 0.0339 -1.4688 -0.2868 1.1788 -1.4837 -0.0214 1.2067 -0.27 0.0628 -1.4291 0.4862 -1.075 -1.4321 -0.3227 1.2018 -1.3622 0.1344 1.3526 -0.1561 0.0402 0.319 -1.1732 0.0664 1.5647 0.2117 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F2BE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.2099 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.958 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18410573951240774780 10087517 78 18334295344595113788 10299344 5 18113053840569849434 10411042 1 18051130595714539959 10666366 153 18059303072617210382 10670039 82 18408316683511468872 10730089 173 18411700971880393409 11315181 36 18187364337753232463 12082328 90 18412261727664786910 12091667 2 18411701006250921622 12107183 9 17613711523188028531 13073987 5 18335422322633751410 13403585 85 18413108355411916581 13885169 127 18410575076959491062 14251764 18 18040152925308164178 14251764 46 18040433308735648570 14428016 248 17822299007549184804 14933364 13 18413671310108451152 15328684 2 17968926493389442808 15419008 47 17775280561092175576 15461852 350 17632570582592101638 15510794 2 18131074823581032566 16989713 51 17488454359387761447 17093844 174 18408040714756392362 18336668 15 18113623378191493149 20281389 69 18410573968699757656 21150785 3 12607403291930352296 21315763 28 18408604786429416436 21792961 116 17561367245666758890 22224240 67 17022901268696708898 23559900 14 18343295985888091097 246663 6 12251902586704229234 33684 2 18186237351267461490 4073 2 18259709999675397162 444735 82 18340486790369078424 5758199 1 17894630358138379130 58260988 114 15720252724215881691 59521270 166 10735888248955223251 59521660 218 15140973898198769604 59567204 34 18412262805369710249 636775 72 18201441320737037449 67123 10 18408886257485647626 8209 1 18272370889443976566 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 30.21 2.25 0.68 82.96 1.38 0.01 4.47 3.46 -6.18 -0.03 0.07 -0.03 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 800.117 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 38 158 23 146 234 141 207 167 285 248 76 189 57 176 128 111 103 123 152 2 279 98 209 210 116 143 62 122 286 20 33 151 106 71 40 235 186 19 48 165 287 31 261 223 66 4 93 140 78 237 271 253 51 46 65 90 145 63 274 92 87 255 268 196 148 139 84 14 215 74 177 127 263 34 30 8 147 44 29 89 129 206 170 166 136 256 12 236 193 85 120 156 125 80 53 242 175 259 249 288 37 117 9 114 41 36 162 280 105 212 266 227 172 270 82 113 54 96 179 230 126 264 3 18 124 11 267 241 56 27 265 17 115 107 86 42 100 213 68 225 200 45 58 246 254 95 185 198 135 211 77 251 231 154 102 99 178 149 199 10 226 91 75 88 282 278 83 110 108 15 258 43 272 197 276 160 97 217 22 109 275 112 281 134 21 157 138 50 73 69 104 118 137 218 7 81 164 273 191 188 228 183 61 6 202 190 187 250 229 144 239 247 221 203 55 39 47 204 208 32 49 155 72 243 142 16 132 119 174 214 67 131 163 201 153 284 159 59 238 64 205 252 79 233 171 173 28 181 5 52 283 161 222 130 180 169 269 195 60 24 26 216 244 13 182 184 219 224 194 101 260 94 192 245 25 220 70 232 35 133 262 240 150 121 277 257 168 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 17 1 -0.56 10 0.28 11 0.56 12 0.28 13 0.28 2 -0.56 3 -0.68 4 -0.68 40 0.4 41 0.4 42 0.4 49 0.4 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 6 1 7 8 9 10 11 rings 22 5 5 0 0 0 0 0 1 1