52794166 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 15 16 17 18 18 19 19 20 22 22 23 24 24 24 7 8 20 24 21 39 16 21 9 11 13 9 10 15 21 25 26 14 27 14 28 16 18 19 17 29 30 31 32 33 17 34 20 35 22 36 23 23 37 38 40 41 42 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 8 1 15 21 25 1 1 13 6 29 17 34 16 2 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 -3.889 3.7033 -2.1174 2.5852 -2.5429 -1.5964 -3.4317 -3.4129 -2.0647 -4.3303 -2.4952 3.2707 -0.1713 -3.862 -4.6127 2.2411 0.8116 2.9991 4.5109 3.9677 -2.6657 5.4794 5.2079 2.4154 -2.7205 -1.3933 -5.3961 -2.1489 0.0898 -4.5618 -5.304 -5.1733 -4.3129 0.582 2.0481 4.7392 6.4447 5.9663 -1.6262 1.6149 2.2697 2.3743 -0.7005 -2.7375 -3.6649 3.0673 -2.7849 2.1453 0.5745 -1.6624 0.8385 1.6176 3.1884 0.8724 2.4208 2.9245 -2.2334 1.9144 1.5077 -0.4587 1.2231 -1.4389 -2.7417 0.243 -1.088 -3.0265 -1.213 0.0102 1.4179 4.2132 3.4513 3.7364 -2.7197 -1.4365 -2.9722 0.4901 -0.6972 2.2541 0.5157 -1.8471 -4.3556 -2.7886 -2.543 -4.1069 -0.3291 -0.349 0.6876 -0.4046 -1.3609 -0.147 -0.1959 0.6112 -0.2837 0.0286 0.0774 0.061 -0.2385 0.165 1.3466 -0.1691 -0.0697 -0.2559 0.5947 -0.0395 -0.1437 0.8114 0.4941 -0.8911 1.335 -0.4921 0.0986 0.1879 -0.4693 0.3401 0.6488 1.8468 2.0963 0.2181 -0.7146 0.8519 1.2278 0.6652 0.1938 -0.182 -1.8631 -1.0649 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0325933600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.9227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.664 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411702131400107772 11014199 57 17765988789867750926 11036077 51 18269841904909867017 11552529 35 17917426587781246817 12422481 6 18195276397989273595 12553582 1 17978230783699332261 12978246 48 18411420647886593218 13255334 9 18410015399280512924 13402501 40 18341050692438409598 13583140 156 17917982910611290712 13911882 115 18201441355391284502 14844126 61 18410007767281935993 14866123 147 18410577301947586755 15042514 8 18335706061733473369 15250474 111 18410290358581092628 15352361 1 18337107963973564457 17492 89 18335423525055237147 1813 80 17313959493633264764 19141452 34 18336265635046307213 19301679 30 18191319367410654227 19315092 285 16626297704572368827 21065198 57 18411979144043805296 21315759 227 18187359973581481426 21673915 165 18410852170657979744 221490 88 18408889559508954992 23559900 14 18412256225553691976 3383291 50 18409725180267885395 338550 245 18334582343168357076 3633792 109 18194951947612938509 4073 2 18410855434954879584 463206 1 18409168788233321368 5081480 168 16986062032222816926 5104073 3 18413103957634918824 5309563 4 17689160423366408963 532947 4 17618785752539824757 56633871 153 18122917679515716219 6433294 58 18412265042941572246 6823239 73 18201169741601587038 9709674 26 18411702058433298820 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.56 11.95 4.86 0.89 6.86 1.92 -0.04 2.47 -2.49 -3.5 0.3 -0.2 0.5 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 985.12 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.2 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 52 163 228 277 31 60 181 225 265 262 213 129 92 94 67 259 187 266 51 183 243 162 120 211 286 247 33 252 271 36 258 101 140 134 267 191 251 80 270 255 154 291 203 172 282 118 256 78 283 130 204 253 254 215 202 272 4 184 275 207 45 135 12 278 110 25 263 23 156 72 224 119 261 229 54 128 50 166 217 195 142 136 109 138 53 276 158 260 168 97 232 89 84 182 186 290 40 212 197 46 179 201 199 147 190 87 205 165 3 132 115 153 192 91 99 122 100 210 234 146 273 193 34 150 264 157 59 285 93 236 114 127 90 105 242 149 77 268 245 196 82 73 62 39 189 180 246 178 206 58 24 32 167 8 96 218 108 241 29 107 176 173 226 139 248 22 27 10 145 161 117 220 177 6 83 65 95 235 137 116 126 30 288 151 214 155 240 152 35 287 49 292 144 133 281 279 227 208 143 237 121 112 38 28 63 175 174 159 164 21 81 66 85 14 70 239 169 9 141 71 293 131 20 238 76 257 148 64 75 223 98 47 37 274 57 111 68 113 61 209 170 185 88 48 56 160 231 42 18 13 125 219 104 230 2 43 106 15 284 250 69 289 44 102 16 123 198 200 269 55 249 7 79 19 171 216 74 233 221 5 194 103 124 188 86 222 26 41 17 280 244 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 -0.15 11 -0.15 12 0.09 13 -0.18 14 -0.15 16 0.47 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.66 22 -0.15 23 -0.15 24 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.57 5 -0.57 6 0.03 7 0.08 8 0.34 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 5 21 anion 6 12 18 19 20 22 23 rings 6 6 7 9 10 11 14 rings 24 1 1 0 1 1 0 0 1 1