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-0.3343 0.4106 -0.8019 -0.416 -0.4249 0.7184 -0.954 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001DCA700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.1483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18342461430566003825 10595046 47 18408319969419971689 10693767 8 18196938778272819654 11524674 6 16343699950685797333 12730499 353 17968384459614944400 13668630 136 17989491805649973316 15021287 119 14908173166872579377 15142383 8 10375876260104523842 15183329 4 18409163290701361425 15348495 7 12535052170557070861 15352257 5 18131353024748087119 15799311 1 18340497698862550787 17093844 174 11600007644428034393 18927931 339 17346595284374840085 20465049 17 18202283602593681766 21150785 3 17749110006147909349 21298829 104 8718827595972498254 21344244 181 17561373864132813254 220451 1 18411418380702848561 2303208 19 17775279495718317105 23081809 10 17240473685540798265 23516275 137 18126871316986535691 23522609 53 18199494149768179201 3004659 81 18411415094815386280 335352 9 18334022667103764854 335507 130 18114188531852955117 4073 2 18113902663245708739 4325135 7 18334294258500630959 465052 167 17632578258105230620 484989 97 18341055215450500626 504579 68 18342730794057005253 999808 66 17846501448097263927 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.54 25.05 2.58 1.18 9.4 1.27 -0.08 2.42 -7.88 1.62 -0.13 0.31 0 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1020.869 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 111 11 142 33 8 73 221 36 155 61 203 94 108 150 104 205 32 229 80 97 172 10 21 96 134 81 40 114 149 204 46 77 54 85 12 2 87 127 47 145 26 113 7 193 105 76 158 25 207 13 69 167 91 53 211 100 43 72 107 166 122 4 22 70 185 35 117 202 177 75 64 28 34 180 126 128 210 184 79 78 197 115 152 125 23 102 45 160 226 130 57 67 101 138 5 151 132 19 162 58 29 15 139 27 183 209 141 188 60 159 6 168 120 187 30 217 131 89 219 62 71 175 98 66 181 99 146 38 191 148 44 170 179 24 74 65 143 135 215 198 124 3 116 55 178 123 37 88 228 31 194 50 84 20 9 129 48 176 173 140 41 186 118 92 147 93 52 169 156 220 51 171 212 133 16 224 199 49 90 109 136 112 216 14 106 195 59 206 153 86 190 164 63 42 103 161 121 182 137 154 225 119 82 83 208 56 196 174 201 39 144 17 165 189 95 163 200 214 213 110 227 68 192 157 222 218 223 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.36 14 0.34 16 0.28 17 0.08 18 -0.14 19 0.14 2 -0.53 20 -0.15 21 -0.15 22 0.09 23 0.08 25 0.42 26 0.06 3 -0.57 4 -0.71 43 0.27 46 0.15 47 0.15 5 -0.23 51 0.45 6 0.57 7 -0.42 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 3 4 5 14 cation 3 8 12 13 hydrophobe 5 4 5 6 7 14 rings 5 8 9 10 11 15 hydrophobe 6 17 18 20 21 22 23 rings 26 0 0 0 0 0 0 0 1 18