5320844 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 8 8 8 8 8 8 8 8 8 8 8 8 6 6 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 22 23 24 25 26 27 27 27 28 30 31 31 32 33 16 17 17 19 13 41 14 42 15 43 18 44 25 28 20 48 26 51 29 30 52 32 53 14 15 34 16 35 17 36 18 37 38 39 40 20 21 23 24 45 23 24 25 46 47 26 29 28 29 30 31 33 32 49 33 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 13 3 14 15 34 1 1 14 4 13 16 35 1 1 15 5 17 13 36 2 1 16 1 14 18 37 1 1 17 1 2 15 38 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 -4.034 -3.0957 -7.8203 -7.3148 -5.468 -3.4125 3.158 -1.6485 1.6676 4.3977 6.8868 7.6219 -6.5608 -6.3974 -5.4412 -4.9707 -4.069 -4.7503 -1.7946 -1.0738 -1.2005 0.8517 0.2521 0.1254 2.2526 2.5924 4.9837 4.4958 4.0283 6.3588 5.3816 6.7553 7.2426 -6.6047 -6.6473 -5.6013 -4.7466 -3.8528 -4.9007 -5.4158 -7.9017 -7.0936 -5.3337 -2.8308 -1.7424 0.8178 0.5808 -0.9981 5.0042 8.3133 0.7712 6.1832 8.531 -0.4619 1.6736 1.0463 -1.7597 2.6583 -3.1376 0.9957 1.2727 -2.3741 -2.8857 -2.0954 2.5953 0.5291 -0.8717 1.4599 -1.3855 0.8089 -2.732 1.2541 1.0544 1.0291 0.3994 0.6262 0.6009 -0.0529 -1.3548 -0.6017 0.703 -1.7191 -0.84 1.78 1.5463 0.2388 0.4834 -0.8486 1.7538 -1.5065 0.6892 -2.6621 -3.5025 1.9471 -1.7959 2.4176 -2.4421 1.1989 0.4698 0.4327 1.0817 2.7994 0.0549 -2.0039 -2.7614 2.252 -0.3159 -0.2553 0.1912 0.6667 0.9323 -0.2161 0.0293 -2.5943 -0.0704 0.0713 0.1999 0.2478 0.6235 0.0336 0.1574 0.2415 0.3297 -0.4407 -0.2047 -1.3786 1.034 -0.0746 -1.3135 1.0991 -0.0058 -0.0013 0.1134 0.0935 0.0627 0.1785 0.1383 0.2037 0.2237 1.7186 -1.0342 -0.8869 1.3102 1.3994 -1.5232 -0.0411 0.5489 1.613 1.8648 -0.568 1.9597 -2.2295 2.072 -3.2916 0.1226 0.2745 -0.1111 0.1689 0.2905 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051308C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.9141 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17704354385376509485 10299344 5 18343865511225328905 10391435 84 18188203308022385203 10462674 296 17266647808737911951 10595046 47 18412265012755729080 10835480 77 18337386055049504045 10939801 23 18411701023230519094 11135926 11 18335128783104637895 11315181 36 18413110568101062433 11524674 6 17275101735021613703 117089 54 17899706949332636803 11719270 70 18131349683569687158 12236239 1 17917988348524839540 13782708 43 17677326101076167986 13914758 101 8862948281416693036 14394314 77 18409733937748139993 14461889 52 18408882967039702170 14849402 71 18339645663072016040 14856354 85 18201442506168304389 14933364 13 18413108355417399256 15021287 119 17676496047085587549 15183329 4 9151180852286072100 15352257 5 18412261739863964314 16110190 28 18411982460027102679 18335252 98 18410857694059834088 18608769 82 18340763827841978536 19315958 150 18341619166547701599 21130935 74 18409731725222778266 22224240 67 18259983790807213904 23516275 137 18196110870842994579 23559900 14 18341323500814844865 23569943 247 17460869592942958490 24771293 8 17967537887043597460 3383291 50 17604440703784876235 350125 39 18339640144269973382 3663271 9 18342178838671112097 4073 2 18333736844248858362 4325135 7 18409167722912392868 4340502 62 18411699881433291646 437795 51 17988357178464570200 44317340 157 17703784860761919160 4625314 4 18408604739005395772 4760202 70 18125434456523786549 5265222 85 18202281437466135823 5969126 39 16805317778298478429 999808 66 18114473340172752635 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.69 22.72 2.84 1.02 0.98 1.52 0.48 -0.64 -4.19 -0.24 -0.05 -0.68 -0.4 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1338.456 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 216 211 243 253 68 155 174 199 252 63 104 265 56 60 34 98 64 242 227 14 168 11 26 171 165 92 33 186 75 221 205 18 130 177 19 76 158 195 193 2 52 244 82 175 268 209 192 90 200 66 266 239 67 116 196 271 254 12 103 263 89 105 126 181 143 241 136 203 3 256 151 28 201 223 150 15 17 86 234 10 248 117 31 169 188 27 249 260 109 154 29 261 48 55 198 77 7 167 32 138 20 128 202 183 140 8 159 190 85 146 4 207 156 172 95 129 38 178 62 50 114 59 185 157 153 238 5 230 125 134 9 42 191 259 47 182 110 135 6 236 131 176 39 219 21 87 71 49 218 139 161 83 123 142 152 102 137 41 149 189 94 173 245 91 57 108 25 113 112 36 212 251 54 233 88 97 197 65 61 72 119 222 255 228 269 115 100 93 264 144 187 78 16 247 70 213 106 22 262 127 118 258 246 147 232 215 231 44 163 180 162 121 124 46 194 81 99 166 30 235 164 270 257 226 96 40 145 267 237 37 179 225 217 79 210 107 23 170 58 240 224 24 80 220 74 53 69 101 132 184 84 214 45 160 141 250 35 208 148 73 206 13 120 111 229 133 51 122 204 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.56 10 -0.57 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 0.08 2 -0.36 20 0.08 21 -0.15 22 0.03 23 -0.15 24 -0.15 25 0.05 26 0.09 27 0.09 28 0.08 29 0.47 3 -0.68 30 0.08 31 -0.15 32 0.08 33 -0.15 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.45 49 0.15 5 -0.68 50 0.15 51 0.45 52 0.45 53 0.45 6 -0.68 7 -0.16 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 1 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings 6 27 28 30 31 32 33 rings 6 7 25 26 27 28 29 rings 33 5 5 0 0 0 0 0 1 156