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0.5768 -1.2852 -0.5643 -0.4355 -1.9843 -1.9605 -0.4284 -0.5059 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6681400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.8049 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.991 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18412831313326654819 106641 1 13623534550504207649 10670039 82 18342458101856008593 10835480 77 18341334500706163456 11007060 377 18411706491035026640 11135609 187 18335986467484301906 11315181 36 18342745138693671377 11456790 92 9727350299482723679 11524674 6 16559033800652897630 11578080 2 17024854984156652399 12011746 2 18341887494481657233 12166972 35 14333119801894122699 12236239 1 17240759579658521971 12741549 16 14405186157850282651 12954195 1 18201443527906570064 13540713 4 18055345001221324819 13668630 136 15051736391241340196 13690498 29 18199185281410725231 13782708 43 16630521864567846919 13811026 1 18343300371492824640 14251752 14 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215 18410008814916514518 6328613 192 18334014973361246068 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.78 21.01 2.19 1.38 23.1 0.45 -0.32 -2.85 11.71 -0.62 0.06 0.07 -0.18 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1246.607 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 3 9 6 2 4 10 5 7 8 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 0.14 14 0.42 17 -0.28 19 -0.29 2 -0.68 21 0.14 24 0.28 27 0.28 3 -0.68 50 0.15 64 0.4 67 0.4 70 0.4 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 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 3 28 29 30 hydrophobe 5 4 5 8 11 13 rings 6 10 17 18 21 22 24 rings 6 4 5 6 7 9 12 rings 6 6 7 10 14 17 19 rings 30 10 10 0 0 0 0 0 1 1