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-0.9316 2.2214 2.48 1.3455 2.5675 -0.5435 0.5898 -0.7988 0.1277 2.0944 1.18 1.0336 0.7803 -0.9726 -0.0713 -0.923 2.2632 2.7553 1.4262 -0.0691 -0.3917 3.1344 0.443 1.178 1.6622 -2.8942 -1.3207 -1.436 -3.808 -2.2444 -3.136 -3.964 -2.5023 -3.3085 0.4762 0.9045 -3.0936 1.2055 0.1413 -0.5552 1.1883 1.032 -2.9169 1.5091 -0.8581 1.4319 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A16BF300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.6185 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.023 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18201147870842216273 10190108 129 18267879461574647019 10190206 1 18267586995328278116 11007060 377 18199190775058524816 11434127 23 18269560614262478302 11445158 3 17834673791043249181 11621639 254 18050581929630180197 13004483 165 17329981404947334243 13540713 5 18270955739962709959 13690498 29 17774442814588086549 13726171 33 17775300356216263649 13911987 19 18189888902223618199 14114211 68 18263064665196179447 14394314 77 17182785368036279778 15439362 3 18189624852019073520 15927050 60 18339654420768366626 16090146 7 18044098075611818540 19304152 47 18262532467329760441 19319366 153 18340494369645678955 19958102 18 18264211473620100876 21639891 77 17541667548338869666 21703447 108 17628316572816626459 22393880 68 17917424358699034209 22899556 105 18129373980848589895 23559900 14 18048032970146084169 3388396 114 18268698571640702855 4058900 60 18337688437958419984 4409770 3 17975138952559905426 563151 40 18271820046085608049 563151 97 18409165527941972933 6058803 2 18269546144539217303 9961470 85 18411706509285280234 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 788.61 15.79 7.92 2.44 16.94 9.51 1.33 -20.23 9.25 3.61 -2.94 -1.59 0.46 -6.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1640.077 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 450.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 118 8 55 111 119 106 103 69 72 114 139 75 76 88 116 93 54 61 90 126 12 113 24 71 37 2 36 105 138 23 79 49 15 127 35 13 38 102 68 95 133 50 125 22 130 21 94 41 112 11 53 80 129 107 97 109 135 110 32 82 84 58 65 92 25 45 28 26 136 33 100 85 63 51 73 134 16 104 115 66 137 9 128 27 6 78 48 43 86 121 70 19 120 52 31 47 74 18 91 99 81 108 42 98 83 89 117 39 87 67 5 64 7 46 77 124 57 96 60 123 131 56 3 10 17 14 34 20 29 62 40 4 132 30 44 101 122 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.33 12 0.27 15 0.33 18 0.27 19 0.57 2 -0.57 20 0.28 21 0.3 22 0.3 23 0.23 27 0.54 28 0.09 29 0.1 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 5 -0.53 59 0.37 6 -0.81 61 0.4 64 0.37 7 -0.73 74 0.15 75 0.15 76 0.15 8 -0.73 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 cation 1 7 donor 1 8 donor 4 22 24 25 26 hydrophobe 6 28 30 31 34 36 39 rings 6 29 32 33 37 38 40 rings 6 6 9 10 11 12 15 rings 6 9 10 13 14 16 17 rings 40 5 5 0 0 0 0 0 1 12