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ncbi.nlm.nih.gov 2009.12.11 00B1B76500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.2054 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.956 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 17831830510051079725 10622 236 18341040883044478455 11135926 11 18041852834493145652 11427363 43 18055602149788321807 11524674 6 17479441353668706416 11552529 35 18057872572743459816 11720765 8 17982978380662038349 12156800 1 17111222704818274249 12539773 59 17843716414998077355 12553582 1 17553785236208297021 12788726 201 18131077064772816465 13004483 165 17916287481156093007 13911987 19 17395030080525403844 14674994 50 18053921992583285700 14725015 67 16823635362649218283 15403338 16 17968671414954237027 15420108 30 17406829584570304593 16110190 28 18119823404533336466 19026451 147 17840290439571316118 19311894 1 17624429958063301894 19319366 153 17689167024762089927 20028762 73 17617093603802611181 21133410 90 17487301977424493141 21315764 21 18046317963992646159 2132832 1 18341877611139761306 238 59 17756689098691139735 238918 7 17331963815737343894 4017518 198 17627512627214937318 44880168 125 17623844626940770394 463206 1 17839175560771672127 563151 97 18191872446828336652 6287921 2 16979856238556168425 6438754 60 17984405602520706007 7471813 234 18270102626171514862 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 592.48 8.73 5.87 2.42 6.4 2.17 -0.92 -6.57 1.12 -0.22 -0.52 -2.62 -1.14 -5.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1330.403 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 95 107 3 104 171 182 25 176 190 44 42 31 91 23 22 164 18 101 100 133 150 20 152 39 34 183 178 115 56 179 84 55 87 94 89 173 54 28 192 66 163 78 189 57 60 69 154 51 8 168 138 29 11 116 37 81 181 90 9 180 108 147 40 129 79 191 93 118 158 17 122 21 186 36 143 151 80 121 113 52 5 98 62 187 120 38 102 141 111 75 167 105 106 6 139 109 74 48 10 27 7 15 35 86 96 132 41 4 148 157 172 142 117 67 110 99 71 45 185 174 165 30 70 144 13 16 47 92 85 166 72 103 140 170 26 128 50 114 153 125 32 65 53 193 33 112 73 156 77 46 124 136 58 68 135 88 61 19 146 177 43 97 64 127 155 49 14 76 162 63 169 137 145 123 161 159 130 131 2 119 184 82 149 59 126 83 188 12 175 160 134 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.87 10 -0.14 11 0.26 12 -0.15 14 0.11 15 -0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 0.31 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 0.31 27 -0.15 28 -0.15 29 0.16 3 -0.57 30 -0.15 32 0.4 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.27 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 0.51 7 -0.05 8 0.05 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 cation 1 1 donor 1 2 donor 1 3 acceptor 1 5 acceptor 3 2 4 14 cation 5 2 7 11 14 15 rings 6 10 19 20 23 24 25 rings 6 3 4 11 14 21 22 rings 6 5 26 27 28 29 30 rings 6 8 9 12 16 17 18 rings 30 1 1 0 0 0 0 0 1 4