51605 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 8 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 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 1.7565 -3.3758 4.6617 4.1774 4.1475 2.272 3.7788 0.4806 -2.1082 0.1235 -0.4437 -1.1752 -1.7424 -3.9381 4.3153 -3.1855 -5.2383 4.8695 -3.7523 -5.805 -5.0619 5.2437 2.0313 1.8552 4.2356 4.1985 0.8473 -0.2095 -1.4544 -2.4566 4.2827 -2.1724 -5.8176 3.9485 5.6775 -3.1758 -6.8248 -5.5037 5.4101 4.4529 6.1531 -2.3224 -0.7335 1.2802 1.0899 -0.7457 -1.9055 -1.7521 -1.927 -1.1246 -1.7219 -1.7351 -1.3193 -1.3325 0.2767 0.5881 1.4001 0.1361 2.6867 2.4179 1.1539 2.2948 3.2955 -2.664 -0.9388 -2.6886 -1.4855 -1.8718 -1.9195 -1.1587 -1.2177 -1.0342 1.5307 -0.7514 3.1489 2.8512 3.3087 1.0582 3.0878 4.3722 3.123 2.8302 -0.0621 1.1691 0.566 -1.671 -0.2524 -1.3197 -1.2211 0.2443 0.8647 1.5722 -0.7763 1.8834 -0.465 0.4068 -0.5601 0.1162 -0.0437 0.3953 -0.6509 -0.8109 -1.1145 1.7299 -2.0732 -1.6318 -0.8846 -2.1965 2.3681 -1.8203 2.9211 -1.2761 0.7118 0.4853 0.1917 0.0228 -0.3262 -0.8827 -1.1718 -1.7107 1.6358 2.4674 2.1243 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000C99500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.0856 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17916596474220111522 10764073 3 11098392804263484963 11089746 13 18262518078809445790 11112241 14 18271236218328296365 12422481 6 14635419451604766735 12596602 18 14924813188367784764 12633257 1 16298666187425904678 12769317 202 18202562891384410328 133061 13 18262779853003739652 13402501 40 18408884040402243556 13551218 46 9511163154586779421 14187579 7 18198904717341569057 14251757 17 18341052934437854896 14251764 38 18341335470377021592 14428016 6 17845643871487304641 14468879 13 18337397148817647970 14739800 52 18114451267480827761 14848178 96 18261120625326167780 15003188 100 18343304760442836974 15209294 21 17168435861332311359 15342816 4 13470119632360711014 15475509 35 10737876182693777165 16120349 189 18126839633212758756 1813 80 13901614204637034747 193927 3 12607106423295286247 21033648 29 18260554467580841406 212916 134 17385730187876194371 21388113 180 18341330101958259736 21475661 188 18259989279511537692 22864921 267 8790314617113184165 23559900 14 17750810860590244654 2838139 119 18411130303902318405 328310 1195 18341616954048700854 341906 21 17676781919385921006 3459 39 17313374592027536229 345986 75 13984655941390078230 34797466 226 18202285758688461175 4371632 12 16341433976889302232 44317340 157 18271249318304966663 5104073 3 17096941166002999459 56616090 13 18409164398455049787 56633871 153 12107780826363794273 67856867 119 17897437299227959531 7237137 82 17489297642489296119 9981440 41 17822014199007829363 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.29 13.99 3.54 1.57 2 2.04 0.33 13.59 -2.04 3.58 0.4 0.8 -0.1 3.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 887.767 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 169 45 208 3 144 96 15 211 59 207 10 191 200 110 72 212 226 163 225 48 64 97 14 221 150 124 88 86 82 42 108 50 35 22 93 158 114 118 194 85 16 37 32 185 84 90 215 75 87 213 189 161 61 9 63 120 128 83 126 198 214 109 65 100 125 51 174 122 73 34 209 177 175 197 162 129 107 19 6 167 190 76 106 205 140 101 195 60 29 157 53 218 68 203 193 192 183 105 216 187 2 210 206 104 147 113 123 78 103 70 217 57 41 5 155 165 77 56 196 181 184 11 168 137 127 69 92 202 170 220 79 164 116 152 24 119 178 89 4 12 21 111 136 204 74 54 173 222 115 142 91 94 99 46 47 138 7 80 130 121 143 151 67 156 28 135 13 98 52 223 33 188 201 160 71 58 112 66 153 49 186 36 154 146 95 133 117 139 199 134 30 180 8 159 31 23 132 219 20 18 141 102 224 176 81 55 44 145 38 17 25 43 62 148 171 27 172 179 40 182 26 131 166 227 149 39 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 0.78 16 -0.15 17 -0.15 18 0.28 19 -0.15 2 -0.17 20 -0.15 21 -0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.37 32 0.15 33 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.73 6 0.28 7 0.3 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 6 14 16 17 19 20 21 rings 6 8 9 10 11 12 13 rings 22 0 0 0 0 0 0 0 1 2