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-1.3737 0.7212 -0.4784 1.291 2.6491 1.9323 3.4957 -0.3314 3.8278 -0.5495 4.6389 3.0199 3.9748 -2.2196 -3.4449 3.1312 5.9547 4.17 4.9934 5.0954 -4.2999 -4.5445 3.3221 5.3587 -4.9483 -5.4597 -3.9008 -5.8484 -6.1034 -5.7044 -4.1559 -5.0559 1.7031 -0.6169 0.8029 -0.7895 -1.8082 -1.012 1.4984 0.9655 -0.2246 -1.423 1.4354 0.6608 3.1964 2.4889 4.428 2.9678 0.5419 -0.2793 4.3908 2.8937 0.2889 -1.468 -0.5598 4.8593 -1.2924 -3.0574 -2.2019 2.3918 6.61 5.7903 6.4938 5.7052 -1.347 5.9108 -2.7242 3.3362 2.3095 3.5433 6.3375 5.3004 5.314 -4.7477 -3.1987 -6.3444 -6.8088 -6.404 -3.6537 -5.2544 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6DBDE00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 169.251 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 369 16163767105656663303 10622 236 15389401896667345365 12128747 34 15450202673586183726 12422481 6 14249437114502399242 12633046 712 15167312625568517358 13383668 40 15740690475769011294 13636023 51 15235995801373105350 144659 178 15965591005137691731 14950920 106 15604450952085852214 17909252 39 15671725795613957813 19319366 153 15308620906313534432 23559900 14 14952263569854936895 3493558 16 15953207278651506252 6669772 16 14874879091247682189 77296 10 15739280760132956816 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.23 14.34 6.58 2.54 7.94 3.11 -0.69 9.26 -1.42 -5.92 2.7 1.21 -0.95 -2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1794.615 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 481.8 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 3 8 37 22 42 11 52 46 20 26 40 4 38 50 14 44 31 12 35 39 28 30 18 36 27 2 51 45 47 49 29 21 15 6 10 33 41 7 24 48 5 53 19 32 25 16 34 43 17 23 9 13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.56 11 0.28 12 0.3 13 0.3 15 0.3 16 0.28 18 0.54 2 -0.36 20 0.28 23 0.28 24 0.09 25 0.08 26 0.3 27 0.69 28 -0.15 3 -0.68 30 0.1 31 -0.15 32 -0.15 33 0.12 35 0.37 36 0.37 37 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 7 -0.66 72 0.15 76 0.15 77 0.4 78 0.15 79 0.37 8 -0.55 86 0.15 87 0.15 88 0.15 89 0.15 9 -0.84 90 0.15 91 0.15 92 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 6 24 25 28 30 31 32 rings 6 33 34 37 38 40 41 rings 6 34 38 39 42 43 44 rings 44 4 4 0 0 0 0 0 1 2