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-0.6444 -0.0106 -2.2918 1.929 -2.7231 -1.588 3.0382 1.5237 -2.6355 -1.4769 1.2214 -0.3052 0.0114 0.182 -0.0281 -0.0839 -0.0488 0.8629 0.3277 0.3392 -0.1764 0.3319 -0.182 -0.6601 -0.6716 -0.1984 -0.327 -0.1278 0.0979 0.1255 0.2519 0.2132 0.0656 0.4873 1.9576 1.0914 -0.5494 -0.5646 0.752 -1.0279 -1.0669 -0.4424 -0.1091 0.3593 0.284 -0.0126 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E067A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.6213 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 13840530836551715032 10299344 5 18411984663313358378 10968037 39 18335139799557952239 11265709 11 18409166610384501172 11315181 36 18272653463504982473 11524674 6 16702300161214517567 12107183 9 18341058424181597305 12236239 1 18341897398022289593 12516196 113 18411699889701693656 12553582 1 18263064600401637810 12592606 108 18410852196887187303 12596602 18 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126 17823711956572522099 999808 66 17895205428262832211 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.92 18.51 2.07 0.72 10.59 0.81 0 -7.87 3.06 0.07 -0.26 -0.39 0 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 943.983 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 17 11 16 9 13 6 7 20 15 12 14 10 5 19 8 18 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 0.1 11 -0.15 12 0.05 13 -0.15 14 -0.15 15 0.17 16 -0.11 17 0.44 18 0.71 19 0.05 2 -0.28 20 -0.15 21 -0.15 22 -0.01 27 0.4 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 4 -0.87 5 -0.57 6 -0.49 7 0.14 8 -0.14 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 5 1 5 15 16 17 rings 5 2 19 20 21 22 rings 5 4 7 8 9 10 rings 6 8 10 11 12 13 14 rings 22 0 0 0 0 0 0 0 1 3