5204584 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 55 56 57 58 59 60 61 62 63 64 65 16 8 8 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 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 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 24 24 24 25 25 26 26 27 27 28 28 29 31 32 32 32 33 33 34 35 35 36 36 36 37 2 3 9 11 23 24 25 32 29 33 23 30 12 14 26 30 59 13 15 19 38 39 17 20 21 22 16 40 18 23 18 41 42 43 44 45 46 47 48 27 49 28 50 30 36 51 29 31 31 35 34 52 34 53 37 54 33 55 56 57 58 60 37 61 63 64 65 62 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 24 4 30 36 51 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -3.4431 -2.2329 -4.7322 -0.3195 4.5391 6.3314 -1.1489 2.6396 -3.3171 2.2918 -3.4461 -3.8056 -4.4887 -2.1339 -2.3816 -2.3598 -4.4668 -3.4024 -4.6207 -5.6435 -2.1897 -0.94 -1.2277 0.8124 4.454 3.3069 -1.0517 0.1981 5.3295 2.0158 3.4326 5.7963 6.1483 0.1423 4.1981 0.5042 5.2113 -2.9797 -4.4482 -1.5742 -5.2704 -3.4042 -5.0065 -5.4745 -4.0191 -6.327 -6.238 -5.3273 -3.1152 -0.8728 1.0859 -1.0958 1.1292 2.7453 5.7064 6.5595 5.3648 7.0847 1.6775 1.0292 4.1649 5.8961 1.3625 -0.3476 0.2306 -0.7115 -0.5026 -0.6312 3.0455 -2.0079 -1.7249 4.1084 3.5463 -2.2385 1.9817 0.461 -3.4412 0.5104 -2.4207 1.3569 2.3022 1.4555 2.3516 -4.3079 -0.434 -2.1753 -2.8424 3.257 3.9011 -0.9721 1.0455 -2.3518 -3.0188 -0.8289 3.1374 -0.0428 -2.6844 -2.956 -2.7736 1.2032 5.1355 0.2671 -4.0161 -3.1474 1.3097 1.509 3.0805 -5.1832 -3.7571 -4.6649 -0.286 -0.2618 -1.4758 -1.8609 -3.0288 4.2091 -2.1631 -3.3432 -0.1663 -3.6251 -2.0694 -3.5351 -3.519 1.795 -2.9094 2.0193 0.3914 5.8135 5.6841 4.8578 1.6215 2.4081 2.2986 0.0844 -1.4657 0.7744 -1.7815 1.6121 0.8018 -0.1097 0.3223 1.5266 -0.603 -0.0158 0.2219 -0.8035 -1.6286 -1.7288 0.5882 -0.5241 -1.3878 0.5692 -0.9095 0.09 -0.5725 0.0918 -2.1748 -0.2178 0.5068 0.6369 -0.7717 -1.3797 0.07 -1.5898 1.1536 0.9243 1.3618 1.9569 2.3629 0.9456 -2.3584 -2.5348 1.1203 0.1814 -0.254 -1.3692 0.3771 -0.5813 -1.8611 1.6377 -0.9282 -3.2435 0.2379 -1.6056 -1.9318 -1.8727 0.5743 0.1347 -0.8996 -2.202 1.8615 2.1964 0.9696 0.5086 1.9486 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004F6A6800000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.2987 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.886 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 296 17840291552891012126 11756154 5 18337383843362216946 11828532 37 18260834851483345811 12128747 34 18192436264644681366 12422481 6 18193857048853131683 12645989 146 18272084985412388646 13402501 40 18340482262138263348 1361 87 18338239263124043764 13947930 73 18334566928662613268 14725015 67 18337381648159519285 15001296 14 18261101985584815330 150020 26 18268717288506499600 15274700 232 16038592800982856814 15351339 4 17831850261850798880 15927050 60 17549252641310277485 16067689 391 16477981927018007702 19315092 285 15766079328767388269 20764821 26 18195554547975734676 23572383 38 18411970369699374256 3298306 158 18263912251179445325 3383291 50 18336539431227348675 437795 96 18341326696038631702 508706 21 18337392625979786238 563151 74 16557313104163683928 636783 150 18264490577617738414 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 714.24 13.35 6.63 1.9 14.37 3.93 0.09 -9.86 1.38 -0.76 -0.05 -1.24 -0.32 3.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1523.751 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 6 54 128 93 149 119 184 80 239 163 253 222 43 31 221 144 16 178 49 196 131 212 123 85 41 61 1 134 120 229 224 9 211 23 13 44 143 219 113 174 129 161 86 26 102 245 250 220 145 206 195 148 157 190 140 70 234 155 15 124 217 166 14 76 247 55 257 67 141 202 139 255 132 259 137 209 200 28 72 34 156 175 194 136 111 242 100 33 235 109 227 130 36 30 75 254 251 152 165 27 96 252 205 231 105 154 225 191 150 171 176 159 256 91 45 146 238 84 114 115 2 83 182 237 52 97 77 193 147 228 158 263 241 18 260 62 216 197 8 264 35 118 71 223 170 248 40 107 160 162 25 101 10 187 240 133 262 233 5 3 106 186 218 258 94 261 249 95 17 66 127 29 69 99 110 59 19 20 64 51 183 58 201 244 230 98 243 168 50 177 24 246 189 164 74 46 265 172 138 125 208 12 112 192 108 39 153 11 60 126 198 42 81 92 63 185 87 68 53 210 214 38 169 21 116 57 103 104 117 32 65 122 167 236 78 232 82 47 199 135 173 22 151 4 121 204 203 188 73 56 226 79 89 179 48 215 37 180 213 88 90 207 7 142 181 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 1.45 10 -0.55 11 -0.01 12 0.36 13 -0.14 14 0.2 15 -0.15 16 0.09 17 -0.15 18 -0.15 2 -0.65 20 0.14 21 -0.15 22 -0.15 23 0.63 24 0.34 25 0.08 26 0.12 27 -0.15 28 -0.15 29 0.08 3 -0.65 30 0.57 31 -0.15 32 0.28 33 0.28 34 -0.15 35 -0.15 37 -0.15 4 -0.43 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.36 50 0.15 52 0.15 53 0.15 54 0.15 59 0.37 6 -0.36 60 0.15 61 0.15 62 0.15 7 -0.57 8 -0.57 9 -0.69 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 11 13 15 16 17 18 rings 6 14 21 22 27 28 34 rings 6 25 26 29 31 35 37 rings 6 5 6 25 29 32 33 rings 37 1 0 1 0 0 0 0 1 2