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-2.3844 1.3278 0.6688 1.4552 -1.4216 -0.9659 0.2387 2.5474 -1.4763 0.9726 -2.1778 0.55 1.7572 -1.6118 1.7453 -1.6186 -0.3556 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C558100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 194.4917 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 111.91 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 1 18410846690175267428 10533779 47 7997686537135637501 10675989 125 18339928109127209650 11115154 58 13901904497324574963 11135609 201 18260826003729052603 11456790 92 14056713556734232391 11578080 2 18343018908879101350 1200032 147 18409451379896176482 12422481 6 14202215264150291514 1361 87 12966834793178890781 13811026 1 18408325501057832166 13947947 74 18343867710101625745 14294032 229 18272088365952628567 14664723 55 18341342149083036080 15082195 135 17917435294255098746 15150948 74 18412259558042436889 15510800 12 9943806672836734908 15538507 32 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1.93 34.63 0.65 -0.54 32.3 3.01 -2.28 -0.23 -1 -0.63 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1912.428 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 495.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 8 13 11 2 6 4 10 9 14 16 5 3 15 17 12 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.43 10 -0.65 100 0.4 101 0.5 11 -0.57 14 0.06 15 0.14 2 -0.57 20 -0.28 21 0.14 26 0.49 28 0.28 3 -0.65 32 -0.14 35 0.06 4 -0.57 41 0.66 42 0.66 43 0.34 44 0.28 45 0.28 46 0.34 47 0.66 5 -0.57 6 -0.68 7 -0.68 73 0.15 8 -0.68 9 -0.68 92 0.5 95 0.4 97 0.4 99 0.4 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 22 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 10 11 47 anion 3 18 36 37 hydrophobe 3 3 4 41 anion 6 12 13 14 16 17 19 rings 6 12 14 15 20 26 32 rings 6 13 16 18 24 28 29 rings 6 15 20 21 22 23 25 rings 6 21 22 33 34 35 38 rings 47 13 12 1 0 0 0 0 1 5