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-0.0959 -1.1258 0.2789 -0.6111 0.7937 0.3487 2.8952 0.5788 -2.7656 1.9317 -2.1962 0.1476 -1.8675 0.6446 -0.9674 1.5422 2.1551 3.4052 3.6436 0.0829 0.2625 -0.2103 -0.3576 1.6214 -0.6899 0.3739 -0.7541 -0.4511 -0.1219 0.155 -0.4431 -0.1913 0.1328 0.2126 -0.0964 0.4578 0.2061 0.4824 -0.7572 1.1435 -0.7962 1.1046 0.1348 -1.501 -1.0256 -0.3083 0.6769 0.2261 0.7174 -1.4956 1.9022 -1.5591 1.8362 -2.2676 -1.7752 -1.4819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036558AA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.4413 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.794 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17836369246490023550 10688039 33 17968095283340229588 10906281 52 18336284391452572006 11089746 13 17775562061147098841 11186622 174 18411134697801788955 11545043 162 16950855790407900409 11578080 2 17201335589923578328 11646440 116 18335149674247208249 12011746 2 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67856867 119 18059287777178586465 9971528 1 18335700576221362380 9981440 41 17257927629330693209 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 489.95 14.65 2.55 1.02 12.45 0.98 -0.05 0.56 -2.06 -1.45 0.57 0.6 0.13 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1046.627 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 277.7 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 12 6 13 8 11 10 14 5 7 9 2 3 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.11 10 0.09 11 0.09 12 0.47 13 0.09 14 0.47 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.11 25 0.28 26 0.42 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.65 5 -0.65 6 -0.57 7 -0.57 8 -0.75 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 10 11 16 17 18 19 rings 6 15 20 21 22 23 24 rings 6 9 10 11 12 13 14 rings 25 0 0 0 0 0 0 0 1 3