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2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 14 10 15 16 47 3 1 15 11 14 21 48 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 2.714 5.9708 6.0653 7.4915 3.7012 5.8211 4.3826 -4.7035 0.2593 -7.6235 -4.8635 -3.2636 0.3981 -7.1477 -5.837 -8.3788 -8.9363 -9.5424 -6.6626 -5.3166 -5.9733 -3.5354 -2.5692 -1.2384 -0.919 -1.9589 -0.209 2.4124 0.9495 0.3804 1.2437 0.189 3.4568 2.4865 2.7152 1.3678 -0.0213 3.5501 4.3124 1.1764 1.7657 4.4992 5.2616 5.3549 6.1755 4.5993 -6.9578 -5.4799 -8.477 -8.3854 -9.5482 -8.86 -10.3166 -9.9979 -7.0256 -6.523 -5.3888 -4.6162 -6.3285 -6.6534 -2.8121 -4.8068 -1.7806 0.5997 1.73 1.9705 -0.2701 2.514 1.6309 3.3902 2.5357 3.7569 2.0771 1.8367 0.5378 0.1802 -1.0831 2.8724 4.2691 1.4842 6.0943 -4.2404 1.5939 -0.5673 0.6613 -1.1938 -1.4031 -2.6167 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0.3111 2.5116 2.1047 1.4432 2.757 1.6037 0.4637 0.4187 -2.736 -1.9138 -1.995 -1.2857 -2.6918 -2.076 -2.0969 -2.2344 1.4894 2.9798 -0.0906 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F51E2800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 169.124 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.904 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18270963569245843024 11135926 11 18337096939731713895 11204353 107 18263375814587611507 11578080 2 17168976773855568663 11719270 70 18335138708984471067 12156800 1 12691272647275227638 12522641 24 16845291614342465946 12522641 33 17989486355468323852 1361 2 18131920351489493766 13782708 43 17459191940468070579 13811026 1 18342178838586403797 14725015 67 18334573538681014448 15001296 14 18272645788203200615 15183329 4 18114188531621041461 15328829 1 18059860541643845857 15840311 113 17418379082014286485 16664035 1 18408318896100576264 19315958 150 18270392910949349416 21781051 124 17749967646982828539 21792938 703 17774715480755912367 24893992 56 18041283244878870683 3178227 256 18261106400257651793 4093350 32 17704073971494091167 44426699 60 16660371397870197618 5109719 28 18335431209147479433 513532 50 18271808974345896430 57527358 35 16557922096013783976 57527452 28 17749382651732020448 59755656 215 18333455339803176181 6679774 75 17823122566373230826 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 864.08 21.62 3.65 2.47 42.19 0.31 -0.95 -2.07 3.43 -4.74 0.07 -4.11 0.74 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1880.024 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 475.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 26 24 36 51 32 46 18 35 14 50 34 44 4 25 15 28 37 3 29 19 43 13 47 39 22 49 38 17 2 10 40 31 9 21 5 27 7 16 45 30 48 6 33 23 20 8 41 42 12 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 15 0.37 17 0.27 19 0.27 2 -0.34 20 0.37 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.15 33 -0.14 36 -0.15 37 0.14 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 78 0.15 79 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 16 17 18 rings 6 10 11 14 15 19 20 rings 6 12 22 23 24 25 26 rings 6 27 30 32 36 40 41 rings 6 33 38 39 42 43 44 rings 46 2 0 2 0 0 0 0 1 1