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0.2374 0.6369 -2.045 -2.1414 -1.6549 1.1103 1.3489 -0.3799 0.2666 1.4745 1.8485 -0.9152 -0.5314 -0.8173 0.7698 1.1705 -1.5894 -1.2143 0.9552 0.4523 -1.1628 0.0789 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000180DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.0552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.925 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18265335186750597688 10411042 1 18121501521440197771 1100329 8 18409728452183521889 11405975 8 18338513152708227848 11524674 6 17275096211562055646 11578080 2 13325753738084075250 12236239 1 17531248314709061626 12553582 1 18189035573747023826 12643181 29 18411697652556826590 12788726 201 17702100257880090744 13140716 1 18335972172783549697 13583140 156 16628822105522215146 13914758 101 14764071103725876986 14178342 30 18119795061664939545 14420673 8 18410858741926794286 14790565 3 18049443647443028728 15042514 8 18265615571481205731 15183329 4 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17988362568232042049 9709674 26 18120370118846045714 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.59 13.77 3.57 0.96 22.37 0.05 -0.1 -2.49 -1.26 -2.85 -0.08 0.21 -0.16 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1082.033 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 2 8 3 7 6 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 0.14 11 -0.29 12 -0.28 13 0.08 16 0.08 17 -0.15 18 -0.14 19 0.14 2 -0.53 20 0.09 21 0.14 23 0.63 3 -0.65 33 0.15 4 -0.57 40 0.15 48 0.45 53 0.5 6 0.28 7 0.28 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 23 anion 3 7 14 15 hydrophobe 4 21 22 24 25 hydrophobe 6 1 5 6 7 9 13 rings 6 5 6 8 10 11 12 rings 6 9 13 16 17 18 20 rings 26 2 2 0 0 0 0 0 1 13