60895368 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 11 12 12 13 13 14 14 15 16 16 17 18 18 19 10 5 10 26 11 34 35 15 19 6 20 21 9 22 23 8 10 24 25 11 12 13 15 14 16 27 18 28 17 29 30 17 31 32 19 33 36 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 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 0.2328 0.7321 -2.2295 2.9068 2.1675 2.8828 -1.582 -2.0629 2.498 -0.1235 -2.3683 -2.2058 1.4273 -2.8164 3.1994 -2.654 -2.9594 1.0955 1.8597 2.4818 2.4394 3.968 2.6646 -1.7213 -2.1956 0.3464 -1.9688 0.8496 -3.0571 4.0432 -2.7635 -3.3072 0.2675 -2.4515 -1.8742 1.642 2.2329 2.1895 0.3586 -1.8856 2.2705 1.0666 2.0808 0.6784 -0.2382 2.1775 -0.1291 0.1801 -0.9882 -1.4349 -0.7263 -1.1256 -1.9332 -2.1865 -2.5873 3.1812 2.3832 1.2076 1.0062 2.6575 2.6104 2.1693 0.7949 -0.6533 -2.0752 -0.1849 -1.5142 -2.9502 -2.7896 -0.2468 1.2857 -3.5143 -1.5763 0.6905 -2.2087 -1.2124 0.5539 1.1622 0.0198 0.2049 0.5092 -0.402 -0.8906 1.4998 0.983 -0.6913 -0.5815 1.6993 0.6037 0.3603 -0.7238 1.075 -0.5013 1.0837 2.2365 0.9443 -0.7195 1.63 2.3641 1.8397 -1.5361 -0.998 2.7075 0.7591 0.7142 -2.9885 -2.393 -1.2439 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A1308800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.9833 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12054548 360 18196948686128823022 12553582 1 18196371416495649250 12596599 1 17846788433021500574 1420 336 17691113847216325843 14251705 54 18265054828317742955 14251745 187 18410012096529731872 14251757 17 18046874183906491949 15635459 17 18409441514108448847 17357779 13 18409724067032098310 17492 54 17398928952962456399 20645476 183 17178293893286194884 22721475 48 18336827502751735928 22802520 49 18268434525145329090 23419403 2 15510605581782245984 238 59 17979037755982010604 2748010 2 18335412517133399592 598444 67 17832155922157852257 6287921 2 18057339463906617806 6443956 14 18338518650804703009 81228 2 18117552933885521977 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.2 5.48 3.15 1.58 0.16 0.36 -0.26 -2.02 0.27 1.17 -0.38 -0.7 0.02 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 779.487 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 125 78 241 24 225 135 198 18 105 187 85 108 186 126 183 21 95 222 100 51 216 122 17 146 98 3 112 28 159 210 19 40 103 128 46 174 9 143 211 170 117 109 189 151 42 190 179 218 89 69 212 149 191 118 208 169 27 45 184 115 134 133 145 65 49 141 207 110 138 226 150 32 130 188 148 223 64 124 153 144 10 164 236 77 221 199 74 22 206 8 7 35 113 175 209 140 136 93 163 193 2 52 213 139 240 237 16 238 79 39 129 196 62 233 160 178 66 197 177 239 68 107 229 167 185 57 121 119 228 6 81 219 182 201 224 41 147 165 171 137 155 72 156 215 230 90 58 99 214 101 114 86 205 92 80 70 106 227 13 33 83 14 53 217 73 234 231 47 5 176 88 204 161 71 127 59 152 29 44 232 91 20 162 4 82 56 87 76 26 34 242 158 154 104 15 172 203 168 30 202 111 194 25 220 173 67 243 31 192 131 195 235 75 123 181 63 132 94 200 36 61 180 142 54 102 60 23 55 37 48 120 96 84 166 157 38 116 97 50 11 43 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.57 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.73 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 4 -0.62 5 0.3 6 0.14 7 0.2 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 4 9 13 15 18 19 rings 6 8 11 12 14 16 17 rings 19 0 0 0 0 0 0 0 1 2