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-1.1389 1.7604 -1.6328 -1.1121 -0.0278 1.519 1.4338 -0.3146 0.1377 -0.4272 0.0424 0.3587 0.2026 -0.401 -0.2547 -0.1567 0.1517 0.0526 -1.8554 -0.0166 -0.4209 0.344 -1.9229 -0.1615 0.3299 0.6109 0.8973 0.5471 0.5108 -0.1948 1.2351 -1.5211 1.1435 1.2995 -0.1317 0.2865 0.465 -1.2044 -0.6772 1.0479 -0.3224 1.1488 -2.2397 -2.4105 -2.1396 -1.5134 -0.0237 1.3932 -0.0865 -2.2366 -2.5074 -2.2277 2.1538 0.9496 -0.6812 -1.7487 0.8753 1.6206 0.4138 -0.0778 0.2454 -1.2525 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0447323400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.4197 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.915 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17346599694535600466 10076449 9 18273219682176364248 10319926 262 18339912753754022073 10366900 7 12901543559348795117 11456790 92 18130804369363290459 11524674 6 17275385412805078183 11578080 2 13253973229608472936 11646440 116 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2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 561.59 16.39 2.29 1.26 13.67 0.88 -0.28 -8.62 5.22 -0.68 -0.05 -0.27 -0.21 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1202.189 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 306.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 20 22 69 65 79 51 32 46 5 70 44 86 16 76 83 11 2 67 64 61 9 80 35 7 31 58 27 34 39 37 53 3 19 84 14 12 71 57 72 55 82 81 17 13 45 75 30 18 26 78 29 59 21 85 66 8 49 15 77 24 25 73 74 42 68 41 33 48 62 52 4 43 47 23 6 56 28 10 50 63 40 38 54 36 60 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings 29 7 5 2 0 0 0 0 1 10