3572089 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 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 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 29 30 30 31 31 32 33 11 21 27 18 33 22 27 14 8 9 14 10 11 12 15 16 34 11 35 36 13 37 38 18 39 40 19 20 17 41 42 43 44 45 46 23 25 26 21 47 24 48 22 24 28 29 49 30 50 31 51 52 53 32 54 55 56 57 32 58 33 59 60 61 2 1 1 1 1 1 1 2 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 2 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 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 55 56 57 58 59 60 61 -0.3286 -5.5388 1.6922 -6.8218 3.0655 1.4436 -0.625 0.6933 0.9605 -1.6148 -0.0499 -0.2791 -3.013 2.5805 1.5816 0.1132 3.2703 0.9057 -3.5587 -3.7616 -4.8469 -5.5795 4.3064 -5.0643 2.8721 1.3913 -6.7893 4.9439 4.7537 3.5099 2.5508 4.5458 2.6911 -0.1456 0.4925 1.7728 -1.5221 -1.3885 -1.1293 -0.0819 2.3975 2.0284 0.9959 0.8853 -0.5376 -0.4919 -2.9993 -3.3407 -5.6455 2.0717 0.9716 -6.9637 -7.5963 5.7516 5.6057 3.9467 5.0716 3.2001 3.2037 5.0414 3.4099 -1.1112 -1.559 3.0251 -0.1394 -3.3637 -2.0751 0.9187 -3.1778 -0.7492 1.4482 -0.3475 1.8032 1.0538 -2.2673 -3.9533 -4.0914 -1.0917 2.6676 -0.1313 1.8819 -0.4515 0.3591 -0.4683 1.5345 -0.6021 3.1999 -1.3544 0.6446 -0.9723 0.5107 3.9314 1.1339 3.7941 -2.7611 -0.7436 -0.022 2.5384 1.0584 2.4511 1.2316 -4.4764 -3.2815 -4.7056 -4.5851 -3.5436 -4.8796 -0.7813 2.8092 2.1713 -1.0824 3.0797 -2.2039 -1.3193 1.1436 -0.4015 -0.8881 -2.0178 0.8916 4.4873 2.0012 4.1604 1.0402 1.019 -1.876 -0.4461 0.3988 -0.6881 -0.0429 -1.3076 -0.948 0.892 0.112 -1.1487 0.5131 0.122 -2.2724 -0.2358 0.6767 -0.8274 1.0123 -0.3418 0.636 -0.2007 -0.0189 -0.7072 1.9207 0.3444 0.3301 0.5295 -1.3525 2.469 -0.0069 1.7735 -1.3683 -1.8782 -1.9371 -0.9705 0.9656 1.8926 -1.3844 -2.0588 -1.7645 -3.0136 -2.8118 0.3617 0.4512 -0.6976 1.676 -0.7214 -1.3643 2.4772 1.3327 -0.3403 1.0709 0.0006 -1.7378 -2.0873 -1.2824 3.4377 0.6502 2.2 -2.0866 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036817900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.8211 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.904 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18201714081625056720 10675989 125 16464448639222181917 11719270 70 18341611560002222013 12403259 226 17836083377771720634 1361 2 18410855468871213818 140371 6 18338807731999670673 14955137 171 18413389821788370580 15001296 14 18192711378520527279 15297060 5 17774158041213428050 15419008 42 18046887317900990093 15781502 13 17841745970366866174 15927050 60 18052541268499318132 17492 54 17968963962625869732 18681886 176 18411702105973299280 1979834 28 18343014476161148032 20028762 73 18272370910096218663 20739085 24 18341325600721400038 21033648 29 17987779844286061481 22149856 69 18130521824940294299 2260408 40 18057350347991985139 23559900 14 18410570657311770513 25019877 29 17703502234602007518 255183 313 18056166212539166762 338550 245 18267581484447147005 3411729 13 17970066849634119004 5309563 4 18267022760994888892 57527306 92 17749116599998875836 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.82 12.67 4.97 1.73 22.13 0.87 0.12 0.76 2.71 -4.54 -2.71 -1.87 0.1 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1382.301 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 203 15 217 153 122 120 232 226 136 116 35 230 78 47 139 54 155 3 22 105 53 92 126 211 249 114 238 250 121 5 192 170 202 257 172 132 112 186 176 73 36 88 106 184 111 46 194 129 180 245 140 8 183 221 128 93 234 237 258 185 219 160 213 214 209 150 81 167 193 218 212 70 9 216 228 164 177 24 235 143 98 91 119 28 101 127 123 42 168 157 259 154 251 187 27 162 242 87 179 108 254 141 85 239 248 222 62 48 138 67 40 204 100 165 6 79 124 7 149 115 200 49 175 148 134 97 205 243 146 181 188 261 75 199 196 252 50 30 71 74 83 163 247 166 210 236 41 206 161 13 84 240 56 233 263 68 246 137 63 23 135 65 64 178 173 131 231 61 59 265 144 201 95 256 189 80 225 32 58 159 224 118 104 89 82 262 96 197 169 107 260 25 152 223 229 29 156 72 31 76 19 198 195 227 34 11 125 191 10 90 66 17 220 57 145 109 151 207 38 37 174 52 43 103 241 110 255 244 39 208 2 21 102 130 113 20 215 44 117 77 16 182 99 60 12 94 45 147 142 4 253 26 51 14 133 86 69 33 190 55 264 171 18 158 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.57 10 0.44 11 0.57 12 0.48 13 -0.14 14 0.54 17 0.09 18 -0.04 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.56 28 -0.15 29 0.14 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.01 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 54 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 7 -0.66 8 0.3 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 8 15 16 hydrophobe 5 2 4 21 22 27 rings 5 3 18 26 31 33 rings 6 13 19 20 21 22 24 rings 6 17 23 25 28 30 32 rings 33 0 0 0 0 0 0 0 1 1