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-2.3604 -0.1933 -1.4356 0.0279 3.1432 3.0289 1.1366 0.0624 1.8625 -2.5137 -0.0893 -2.2542 3.4774 2.4266 2.2631 -2.2388 -3.8002 -3.2778 0.6653 1.6998 2.1937 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035326D400000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.6016 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.906 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10055352 69 17846497050768145635 10369192 42 18201434839093038351 10920273 25 18201168688918075889 10939801 23 18411421670537514673 11146346 178 10665221554828521265 11399510 152 16951397711974736513 1200032 147 18341896272904888762 12124843 1 13758062030564868173 12975358 362 18267302020043645353 13383665 225 17918270944978710175 13726171 33 18411980290883820114 14017579 151 9150892698978589060 14114211 68 17560804265153240179 14150022 121 17896887749614985995 14394314 77 18336264630002841684 14747281 78 18269288893637473422 14765038 42 18409165519388461391 14931854 50 13110963119548719903 15350500 16 10953461847157684497 15357212 105 18411418392923787466 15455200 100 15432601847011562193 15519825 34 12468351367115595192 15604295 49 17830166163670841956 15684389 69 18336256912948410839 16126227 98 18335983146414584022 16993427 108 7925913673094718503 1768 23 18260263075514094814 18393751 57 17676487229164554443 19303781 99 11819285502960149291 19958102 18 12607398914414886975 2026 5 8358255935110055857 392239 28 17095242540476039323 3986486 107 16702304546418323976 406291 66 8214139651352958401 4408954 87 15864075373009378299 44880568 143 17773591827380286808 474113 269 9295289417796748865 4756326 101 16589969553408180925 50009960 94 15286792264145918915 5718773 13 11025801994182714283 57527293 21 18336536119887626631 57634706 229 18336550507289460451 5874358 3 10809348862437130817 5911458 16 18335701667638732732 6201320 82 17971767820810244348 6703917 75 18340767151878588535 9689198 14 18201444674847311063 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 648.4 29.31 4.17 2.54 4.79 0.64 -0.08 -41.35 10.7 2.83 0.65 1.7 -0.67 -6.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1374.831 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.7 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 8 54 25 119 110 153 154 173 32 112 109 30 104 184 178 10 161 35 89 21 159 75 177 37 158 50 134 34 156 4 102 70 57 129 117 141 76 185 93 133 132 163 128 167 179 139 182 5 140 126 55 164 183 39 58 115 14 116 83 79 148 160 170 20 45 165 168 98 15 186 60 64 71 166 176 181 94 31 142 107 118 61 114 86 123 97 40 59 152 18 108 103 101 131 162 73 78 175 96 174 157 136 9 144 13 137 138 68 28 172 17 155 52 44 87 92 67 146 90 72 49 121 150 77 66 33 95 106 11 188 26 43 74 22 120 151 36 42 48 69 81 169 149 147 27 100 46 180 82 135 62 88 99 127 51 53 85 143 125 12 145 29 47 187 124 65 80 38 171 113 105 24 2 91 19 41 84 6 3 63 23 16 130 56 122 111 1 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.08 10 -0.14 11 0.44 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.04 17 -0.15 18 -0.05 19 0.38 2 -0.08 20 0.71 21 0.04 22 0.23 23 -0.15 24 -0.15 25 0.34 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.57 31 0.3 32 0.28 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 50 0.37 6 -0.57 7 -0.73 8 -0.57 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 5 1 16 18 23 24 rings 5 2 8 19 21 22 rings 6 10 12 13 14 15 17 rings 6 21 22 26 27 28 29 rings 33 0 0 0 0 0 0 0 1 4