68496215 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 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 11 14 9 14 30 11 33 34 18 21 7 8 11 23 9 24 25 10 26 27 28 29 12 13 15 31 16 32 18 17 35 17 36 37 19 20 38 22 39 22 40 41 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 6 7 8 11 23 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 2.3446 -1.9355 -1.1764 1.9251 -3.0437 1.7673 1.1928 3.0966 -0.1519 2.9205 2.0346 2.8097 2.8686 -1.997 2.647 2.7059 2.5951 -3.0252 -3.8888 -4.8323 -3.9744 -4.8827 1.0353 1.9045 1.0619 3.6786 3.7345 -0.0791 -0.4668 -1.3011 2.8459 2.9611 1.6851 2.0869 2.5601 2.6671 2.4687 -3.8502 -5.5272 -3.9719 -5.6097 3.7261 0.1962 1.5291 2.7473 0.4389 1.3618 1.4863 0.5744 2.2121 -0.924 2.7372 -1.6484 -1.5842 0.5621 -3.0332 -2.969 -3.6935 -0.0315 -1.0033 -1.5255 -0.0922 -1.0665 0.844 2.0197 0.4883 0.8193 0.8943 3.2269 2.298 1.7709 -1.1448 -1.0341 1.9179 3.5977 -3.5973 -3.4834 -4.7717 -1.3622 -2.2888 0.2992 -1.4593 0.0846 -2.3566 -0.6164 2.1188 0.9742 0.1323 -1.2953 0.144 -1.3574 0.1003 0.7444 1.2872 -1.1272 -1.1858 1.2465 -1.168 0.0189 -0.293 -0.7724 0.1053 1.7985 1.4169 0.7661 -1.9378 -1.7272 1.0433 -0.6913 -0.9552 -2.4035 0.3626 2.2495 -2.0597 2.6523 2.6479 2.1705 -2.1238 -0.0129 -1.7952 -0.2318 2.8104 2.1184 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04152B5700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.0229 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18116444656504288995 114674 6 18259985997898496178 12363563 72 18120641453563297582 12506688 2 18265327314133287084 12553582 1 18270396092733819910 12596599 1 18197503926362890179 12596602 18 17631456824942965187 13402501 40 18041000673741474754 13533116 47 18341900727450287987 13583140 156 18201997781126268485 14251757 5 17617102408500086516 14251764 30 17700434497975935878 14848160 33 18335132055700691271 14863182 85 18044101373957278524 14957384 54 11742965007514760838 15142526 21 17340119361870124937 15422964 175 18187079572589285757 15635459 17 18113897186640406803 15664445 248 16371021744593172765 17138139 8 16762510770924336447 20645477 70 18336530712122036813 20775530 9 18191026698910529626 21315764 371 17767127875412972835 23466295 7 17473837125775388646 23559900 14 17531239556880277455 3117164 225 18268164071782745953 31174 14 18410575084684301599 3737641 26 18339934697211370334 5486654 36 18193845842402390497 59755656 520 17838894090407076336 6328613 192 11095297713855653574 7097593 13 18131354085499461889 7288768 16 16693833049676245913 7987 15 18114467768850829283 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.07 8.95 4.3 1.83 11.11 0.32 -0.07 -6.02 -2.41 -5.92 -0.64 0.53 0.29 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 892.477 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 126 163 64 52 152 31 230 212 13 66 94 118 121 207 63 37 182 223 25 211 213 194 172 53 42 26 24 159 3 129 21 89 218 107 110 83 95 40 125 49 215 122 92 57 191 142 135 145 5 181 185 32 111 60 183 8 164 232 189 147 198 151 76 48 15 114 105 204 160 210 202 98 229 97 192 11 58 127 19 18 131 72 113 78 231 33 90 217 70 59 123 117 199 161 35 148 130 88 73 169 106 209 139 2 168 214 166 149 222 81 174 140 150 179 102 104 167 56 178 157 45 177 112 195 100 144 115 80 51 9 224 165 128 201 109 44 200 39 226 158 28 154 108 96 4 86 190 77 227 71 196 228 203 29 17 99 116 143 156 180 175 176 197 193 188 220 184 65 55 43 79 14 69 187 34 208 61 12 84 68 146 20 7 162 124 153 101 171 62 103 67 93 6 186 155 46 120 173 75 205 50 16 132 47 134 85 170 87 27 91 221 36 138 137 54 22 10 206 41 74 136 82 133 30 23 225 219 216 38 119 141 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 -0.14 11 0.57 12 -0.15 13 -0.15 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 0.4 19 -0.15 2 -0.57 20 -0.15 21 0.16 22 -0.15 3 -0.73 30 0.37 31 0.15 32 0.15 33 0.37 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.8 40 0.15 41 0.15 5 -0.62 6 0.06 8 0.14 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 10 12 13 15 16 17 rings 6 5 18 19 20 21 22 rings 22 1 0 1 0 0 0 0 1 6