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-1.8608 2.4418 -2.0646 1.6907 -0.5678 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428767700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.4254 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17604439603988249027 105312 117 18410856577015175566 10674148 151 12391516373749150911 12166972 35 12895065236837971544 12633257 1 15936418844207127583 12760667 363 9655575202085307345 13402501 40 18413668011025753776 14251764 30 8862940580587927284 14341114 328 16370734715996971948 14420673 8 10087633819801524053 14931854 50 17703504407344171681 14950920 106 15647346276466528124 15131766 46 18126846002818447633 15183329 4 16702305637218463744 15510800 12 9799107666137048677 16120349 189 18187638077277760749 16126227 98 18411141355169824993 17780758 139 12612746913223256173 17980427 26 18194387914594510031 18393751 57 18186241719401818707 18608769 82 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520 18334851727628143271 6327066 14 18408037407758162149 636775 8 11098121234230562568 6695519 79 18193585319183934267 7288768 16 18333732403574518315 7808743 9 18335136513992269418 7918774 8 9439394748574591317 7970288 3 9799684904908307628 9981440 41 18187931634361491427 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.82 18.45 3.74 1.42 11.16 3.44 0 -18.98 0.7 -3.75 -0.66 0.42 -0.21 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1157.343 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 65 180 69 201 120 22 168 58 137 97 200 166 37 131 165 151 159 186 109 150 132 54 15 152 138 72 86 202 208 61 209 32 169 13 143 164 95 204 118 75 119 205 93 125 111 158 10 193 63 48 144 43 41 170 177 52 92 194 55 171 77 40 135 6 190 146 26 83 157 174 207 5 179 53 178 8 196 70 66 212 128 80 16 162 99 121 115 129 113 175 172 7 90 147 45 9 160 123 79 198 156 34 185 187 206 192 35 47 210 102 50 141 38 116 71 44 127 148 67 11 203 211 81 101 28 30 142 57 17 23 33 184 64 19 145 183 188 130 163 96 104 20 176 154 106 74 14 21 39 167 197 112 155 107 88 173 100 36 117 91 25 68 215 56 84 195 46 31 133 98 213 114 105 149 87 191 214 199 18 49 73 110 59 136 3 76 82 4 51 139 60 140 94 153 189 62 126 161 89 27 103 124 134 78 42 181 24 29 122 12 182 108 85 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.34 16 0.57 17 -0.29 18 0.12 19 -0.15 2 -0.55 20 -0.3 22 0.31 23 0.16 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.62 36 0.15 37 0.15 4 0.14 41 0.15 42 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 11 hydrophobe 1 2 donor 1 20 hydrophobe 1 3 acceptor 3 4 7 8 hydrophobe 6 21 22 24 25 26 27 rings 6 3 18 19 21 22 23 rings 6 6 9 10 12 13 14 rings 27 1 0 1 0 0 0 0 1 3