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2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 132.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 15913331303421195764 10190108 129 18113332003884019294 10625338 86 15554452873232398329 11135926 11 18410284801352601351 11146851 88 17458347454875626848 11456790 92 18335426793974151729 12133447 93 18058187080108675973 12202916 173 18186807984569294411 12741549 16 17603302661799876421 13811026 1 18411986853324848610 14040222 383 17917711279699493312 14394314 77 18411982455806222069 14937079 2 18339924930182160180 15247644 1 16443065015258274563 15297060 5 17632574968276755423 15840311 113 18186804708242255916 1754911 235 10952052243243944809 18608769 82 18342737442529053751 19302320 297 18271806865443192060 19315958 150 17346887736227299862 19841028 212 17313657144919972786 20105231 36 17458340802990007770 21895431 317 17168411672598585162 21927370 108 16370727007148134685 23576562 1 11311469417309244555 24771293 8 18202001032516141277 3178227 256 18408325513984919421 4197921 191 18333170575446162492 45266715 3 15213296375507142280 6081469 158 13262395570492897550 6126387 218 18411140225878587745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 822.38 33.58 3.23 1.41 0.01 0 -0.17 -0.01 18.98 0 -0.2 0 0 -1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1788.08 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 450.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 105 102 8 154 73 143 86 50 58 137 138 120 125 11 48 104 119 14 24 57 56 5 103 39 144 16 9 44 10 63 76 134 98 161 135 37 78 26 132 140 113 61 158 70 69 47 133 40 111 151 107 45 148 31 92 80 15 84 166 65 32 131 152 51 110 74 109 30 124 90 157 136 126 87 117 160 121 114 146 116 91 52 118 101 36 122 99 164 46 159 19 147 62 156 18 162 165 60 23 100 89 27 25 123 53 128 108 94 71 77 141 7 163 68 155 93 43 42 29 54 85 145 129 130 150 81 72 41 127 34 28 106 139 13 3 115 153 142 88 12 33 79 95 35 66 112 55 20 83 4 17 82 97 149 67 38 59 22 64 6 96 49 1 21 75 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 58 1 1.51 10 -0.68 11 -0.77 12 -0.77 13 -0.7 14 -0.7 15 -0.57 16 -0.57 17 0.05 18 0.05 19 -0.53 2 1.51 20 -0.53 21 -0.57 22 -0.57 23 -0.66 24 -0.66 25 -0.85 26 -0.85 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.54 34 0.54 35 0.28 36 0.28 37 -0.07 38 -0.07 39 0.04 4 -0.56 40 0.04 41 0.14 42 0.14 43 0.87 44 0.87 45 0.55 46 0.55 5 -0.55 59 0.4 6 -0.55 60 0.4 61 0.15 62 0.15 63 0.4 64 0.4 65 0.5 66 0.5 67 0.4 68 0.4 69 0.4 7 -0.55 70 0.4 8 -0.55 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 26 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 19 donor 1 20 donor 1 23 donor 1 24 donor 1 25 donor 1 26 donor 1 3 acceptor 1 4 acceptor 1 9 acceptor 1 9 donor 3 17 21 39 cation 3 18 22 40 cation 5 17 21 37 39 41 rings 5 18 22 38 40 42 rings 5 3 27 29 31 33 rings 5 4 28 30 32 34 rings 6 19 23 37 41 43 45 rings 6 20 24 38 42 44 46 rings 46 8 8 0 0 0 0 0 1 21