600 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 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 9 11 11 11 12 12 13 13 14 14 15 15 5 8 9 10 12 16 11 23 13 24 15 14 25 16 26 27 12 13 17 15 18 14 19 16 20 21 22 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 11 3 12 13 17 3 1 12 2 11 15 18 3 1 13 4 11 14 19 3 1 14 6 13 16 20 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 3.3322 -0.8566 -0.268 -1.9428 1.7837 -4.1208 -2.7995 4.1325 3.3993 3.8207 -0.5117 -0.2472 -1.9589 -2.8201 1.2441 -2.1867 0.1743 -0.6522 -2.4085 -2.9258 1.399 1.7473 -0.38 -2.8664 -4.6564 5.1128 4.2263 0.1956 1.2526 -2.3245 -1.0067 0.59 -0.138 2.201 0.9784 -1.3488 0.4515 -1.1656 0.0895 -1.2211 -0.1466 0.3799 1.213 -1.2112 -0.028 -2.2085 -0.3314 1.2991 -0.4427 -3.1025 -1.0138 0.4949 0.9486 -1.8551 0.4081 -0.4099 -0.9613 1.7538 0.143 0.2417 0.2701 -0.7589 -0.0664 1.804 -0.1656 -1.0096 0.3384 -0.3208 -1.1486 -0.1179 0.6881 -2.0234 0.1828 -1.3956 -1.7232 -1.6658 -0.3887 2.0586 -0.2668 -0.7641 0.0809 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000025800000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -1.2037 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.951 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10799339 124 18410572864602940826 11127187 94 8935003667915212393 11132069 177 18408600332047371981 12251169 10 18410006676191508812 12824470 246 16372127926168249475 12932764 1 17846777438363736382 13024252 1 12107778610608366751 13380535 76 18336830771627815799 13581323 91 18408885161071605628 14144814 61 18259704501805339556 15076042 46 18260838132373525693 15775835 57 18202565094085688230 16945 1 18337972150691797239 17804303 29 18266464200651226430 17846911 113 18413670218933732269 18186145 218 16845570911691311020 19422 9 17967534571364903624 20510252 161 18271811202695321473 20528008 55 18201434813443845182 22485316 2 16008742537386532976 23402539 116 18411130360306566687 23419403 2 16195333114138141703 23559900 14 18340210678982633126 2748010 2 18048052787298845079 5706482 22 18340195324205660519 69090 78 18202274827463962231 7364860 26 17769379322902488799 90316 7 17604144826833249077 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 280.3 6.87 1.75 1.2 4.59 0.17 -0.35 -1.3 -1.7 -0.85 0.14 0.54 0.14 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 553.279 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 8 200 67 136 3 206 203 182 114 178 88 189 63 25 165 220 216 83 205 68 188 1 171 215 169 140 192 225 66 212 167 13 176 168 40 218 29 214 58 190 226 101 124 217 196 51 64 142 20 55 46 193 221 181 74 197 157 4 204 6 152 219 72 107 48 223 162 119 199 211 185 28 209 104 44 34 143 166 159 7 30 201 100 222 174 175 116 180 154 153 151 17 21 210 195 148 129 47 81 9 177 92 126 110 106 213 135 2 69 43 194 208 75 207 78 145 125 139 173 5 179 26 224 198 137 50 202 141 65 41 90 32 158 15 98 187 184 73 94 84 128 95 149 85 155 130 138 163 191 133 97 186 118 93 82 45 172 134 120 54 33 147 86 105 22 160 71 99 161 122 27 108 103 156 24 53 109 56 11 102 23 146 62 117 12 150 127 77 31 89 115 121 164 170 60 183 52 18 19 14 123 36 35 59 113 38 42 70 144 111 49 131 10 57 61 87 112 132 91 37 79 76 80 96 16 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 1.51 10 -0.7 11 0.28 12 0.28 13 0.28 14 0.34 15 0.28 16 0.66 2 -0.43 23 0.4 24 0.4 25 0.4 26 0.5 27 0.5 3 -0.68 4 -0.68 5 -0.55 6 -0.68 7 -0.57 8 -0.77 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 2 11 12 13 14 16 rings 16 4 0 4 0 0 0 0 1 1