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1.3903 1.4064 -2.3073 -2.0453 1.8024 0.5749 -2.888 -1.6683 0.7486 1.0902 -0.6338 -1.9221 -1.3289 0.375 -2.2923 -0.7461 -1.3307 0.3676 0.9775 -0.3555 0.3176 -1.2624 -0.6606 -1.9753 -0.6005 0.5156 -3.4222 -2.9214 -4.2781 -3.2476 1.904 2.3311 3.3462 3.1797 1.6653 2.5787 1.6836 -2.0815 0.8829 1.035 -0.9099 1.087 1.6046 1.6359 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009B7D3700000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18127700318630955193 10305334 12 16973351480126363207 10462674 369 18262519320049076791 117089 54 18261686947093745311 12633046 712 18337109064424741925 13835254 42 18412270536288990970 14400156 147 17974034991071483631 15347590 135 18189886699406438976 15448158 6 18188494683289642191 15664458 162 17187840360604577808 19611394 137 18264476464117190928 20501277 246 18127964406988331426 22889206 1 17692538122954412033 22956985 138 17901658594580789169 32027 91 18191866941481401567 3418910 222 18409452488805633332 4144715 1 18054227632000512352 42626532 9 18271799090834604856 57816373 69 18193277623500647231 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 875.45 16.93 10.65 2.63 9.06 8.64 -0.14 -30.69 3.67 -6.35 6.4 -1.02 2.61 5.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1824.945 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 498.5 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 5 83 40 181 177 132 68 136 36 164 90 140 63 58 44 109 118 176 127 159 187 169 117 142 145 149 45 46 77 48 163 69 92 171 154 98 129 114 116 189 161 23 115 14 172 6 178 120 55 128 66 147 174 20 112 106 150 135 122 157 134 35 80 105 31 67 165 124 99 32 155 15 126 107 91 125 94 167 89 108 70 97 62 24 30 73 170 74 110 79 57 71 153 175 28 56 162 151 168 95 160 60 179 85 141 54 78 76 96 182 104 29 72 18 184 173 64 82 42 152 17 16 65 130 188 49 8 111 144 51 123 10 41 39 156 12 25 133 87 93 75 186 59 86 9 81 3 146 53 137 180 27 47 33 37 119 88 113 101 131 52 61 13 158 43 38 50 166 19 143 11 148 100 138 185 34 121 7 102 22 103 183 21 2 26 139 1 4 84 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.18 10 -0.66 11 -0.66 12 0.33 15 0.27 16 0.27 17 0.27 18 0.27 19 0.57 2 -0.18 20 0.27 25 0.42 26 0.3 27 -0.14 28 0.3 29 0.28 3 -0.18 30 0.3 31 0.3 32 -0.15 33 -0.15 34 0.57 35 0.2 36 0.18 37 -0.15 38 0.18 39 -0.14 4 -0.18 40 0.18 41 -0.15 42 0.18 43 -0.15 44 -0.15 5 -0.56 6 -0.57 7 -0.57 79 0.15 8 -0.81 80 0.15 83 0.15 84 0.15 85 0.15 86 0.15 9 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 6 27 32 33 36 37 38 rings 6 39 40 41 42 43 44 rings 6 5 11 25 26 28 29 rings 6 8 17 18 21 22 24 rings 6 9 12 13 14 15 16 rings 44 1 0 1 0 0 0 0 1 1