60542125 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 16 16 8 8 8 7 7 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 2 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 22 23 24 24 24 25 25 25 12 14 16 17 11 21 24 22 25 8 11 31 15 16 9 10 26 10 29 30 27 28 12 13 32 33 34 35 15 36 37 17 18 38 19 20 21 39 23 40 22 23 41 42 43 44 45 46 47 1 1 1 1 2 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 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 12 1 11 13 32 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 4.6002 0.3918 3.1551 -3.3453 -5.3154 2.1774 0.8075 1.1263 1.3538 0.4702 3.1211 4.1179 5.3541 3.1552 1.9737 -0.0945 1.9409 -1.4405 -1.7523 -2.4293 -3.0528 -4.0416 -3.7299 -2.2776 -6.2658 0.4777 0.8422 -0.5978 0.8811 2.3187 2.2146 3.6564 6.0751 5.0746 5.8549 2.9026 3.4224 2.7214 -0.949 -2.2592 -4.4477 -2.6888 -1.4841 -1.899 -7.223 -6.4195 -6.0021 -1.2528 -2.5923 0.2099 1.5677 0.3879 1.7375 -1.4175 2.1522 3.2176 3.4935 0.7847 0.5012 1.3836 -1.9693 -2.0674 -1.6249 -2.7573 -1.1028 -0.0069 -1.6949 0.4971 -0.0949 -1.191 2.1141 -0.2749 1.3301 4.1698 3.5533 3.0924 3.7085 2.1654 0.6793 1.1713 2.4403 1.2594 -1.4065 -2.9811 -3.3357 0.4232 -2.5653 -1.704 2.9561 2.5192 1.3938 0.2406 -1.3138 -0.1915 0.619 -1.4038 -1.4653 1.5607 -0.0055 -0.0199 0.861 -0.9043 -1.9364 -0.7553 -0.3787 0.7352 0.6214 1.4323 0.5071 -0.0725 -0.6867 -0.0527 0.7519 -0.8385 0.7707 -0.015 -0.8195 2.3327 -0.8375 -1.1884 0.0045 -0.9255 -2.9028 -1.9683 0.9013 1.7125 1.4182 0.7004 -0.3458 2.3368 1.7575 -1.1605 1.341 -1.4649 -1.4502 2.8994 1.6956 3.0659 -0.7069 -0.5262 -1.8974 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039BCCAD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.4741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18335428924551886506 10670039 82 18059582343320876394 10688039 33 17603858954115592668 10708813 3 18413394241373073792 11513181 2 17559683828032893799 12166972 35 18410849988814911705 12236239 1 18342451543504023475 12422481 6 18194113015739223698 12507557 5 18260546774777449707 12553582 1 18187945962066682044 12633257 1 17531239604188389978 13140716 1 18045785847087462372 13583140 156 17821733853539283083 13965767 371 17981616969969353928 14464042 87 18272368668112435081 14840074 17 18334298682359630852 15238133 3 17895194454594529542 17349148 13 18341892991781560595 192875 21 18341618173819854325 20691752 17 18118422660636494634 20715895 44 18123745358415612533 20739085 24 18334859394592568342 21033648 29 16805592647177721719 21133410 90 17986928822740576801 21298829 104 18411418397724975005 22113638 7 18267300018102906868 23557571 272 16988843848006298963 23558518 356 17686897632841832374 4409770 3 16178212089752944742 474 4 18334859441267762723 6287921 2 17771359577566525863 7064713 232 18058163934349920008 8509985 295 18040712584651849310 9981440 41 17184182289123116736 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 494.62 10.42 3.69 1.62 6.64 1.73 -0.22 0.39 -1.26 -2.24 1.2 0.16 0.77 -1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1011.637 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 212 186 243 51 74 220 140 193 12 210 171 57 241 7 251 172 37 203 28 190 216 249 224 103 237 213 115 47 236 55 162 202 175 151 229 42 106 95 13 93 54 215 146 86 66 61 102 169 159 76 187 109 144 225 173 29 23 64 226 233 20 114 235 232 145 177 211 222 160 208 82 132 136 52 99 230 56 154 3 134 253 155 40 167 127 48 223 9 78 165 87 126 118 149 81 234 50 15 113 120 142 199 139 189 88 107 248 244 30 41 60 196 59 218 179 184 214 174 238 227 18 17 207 53 21 200 247 143 124 153 4 135 108 123 71 219 150 22 16 100 191 240 98 110 239 125 5 92 156 90 121 96 198 70 34 138 10 182 205 141 58 137 89 44 62 68 178 105 147 250 8 131 130 152 27 69 79 63 129 122 65 185 128 168 148 242 228 204 164 195 43 116 117 101 49 72 91 24 181 25 26 6 217 19 221 157 2 170 84 36 246 35 158 80 83 46 163 75 111 183 197 31 45 85 38 133 11 104 33 231 14 209 180 32 97 252 73 192 201 166 112 161 94 176 188 77 119 194 206 67 39 245 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.46 10 -0.2 11 0.57 12 0.29 14 0.41 15 0.05 16 0.33 17 -0.11 18 0.05 19 -0.15 2 -0.08 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.28 25 0.28 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.57 30 0.1 31 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.36 6 -0.58 7 -0.57 8 0.05 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 2 7 15 16 17 rings 6 18 19 20 21 22 23 rings 25 1 0 1 0 0 0 0 1 2