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2012.11.26 66.8316 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.07 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10079526 769 17984135964352602585 10256941 240 17481409895915061504 10556698 54 18339349800318127189 10673678 19 18189065192258702631 10675989 125 17976831886728423651 10974685 15 18196086875097334639 11828422 8 18114450184975424627 13383668 262 15334562758370012909 13642711 20 18342457032213485919 15406563 190 17824554199384888865 15721738 15 18339931398444391342 15950262 2 16300108742418242030 15968369 26 18340477902720396098 16067690 210 16963229930120924928 20715895 44 18115315466446372974 20764821 26 17912389772897413938 20771845 165 18266180728272149553 20775438 99 18202271537597836140 21857420 4 17689132536169480125 21987440 362 18261940903950681277 3388396 114 17837507258283340110 3882209 13 17977381634590641682 4066623 53 17691106159620738915 4173938 306 17915728972410418352 4394409 98 18409736144912917570 45266715 3 18343292669820391173 508706 21 17478908528958985590 6669772 16 18057891431422980626 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 850.21 15.35 8.38 3.1 21.9 5.29 -0.51 -18.84 -13.54 -4.58 0.22 -0.51 -2.27 6.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1837.526 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 472.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 153 79 120 26 155 172 36 18 84 145 192 200 111 140 169 115 191 110 50 47 130 42 77 61 48 113 5 180 51 63 97 90 106 202 122 176 28 156 46 164 100 19 40 54 85 73 152 59 199 67 128 43 57 188 35 133 127 157 89 10 34 163 129 60 20 37 184 194 166 78 136 95 182 32 94 161 185 193 154 12 142 160 31 174 121 53 168 4 69 93 112 21 119 7 80 162 103 196 201 39 149 123 38 108 197 70 52 56 55 186 116 118 33 6 72 151 177 74 68 167 22 137 27 114 144 141 88 175 15 125 71 23 62 135 64 29 181 86 92 134 147 139 44 124 165 98 195 101 25 14 109 17 9 3 179 30 81 99 117 187 173 8 107 159 65 198 24 178 66 76 58 158 16 82 1 170 138 83 91 143 131 13 105 132 104 189 11 126 148 146 190 41 102 87 96 49 150 183 75 171 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.12 10 -0.81 11 -0.73 12 0.05 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 22 0.71 23 -0.24 24 -0.15 25 -0.15 27 0.44 28 0.09 29 -0.15 3 -0.57 30 0.11 31 -0.15 32 -0.15 33 0.63 34 -0.15 35 0.14 36 0.04 37 0.42 38 -0.15 39 -0.06 4 -0.02 40 -0.15 41 -0.06 42 0.16 43 0.14 44 0.87 5 -0.43 55 0.37 6 -0.57 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.23 71 0.15 72 0.15 8 -0.23 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 cation 1 11 donor 1 12 cation 1 13 acceptor 1 3 acceptor 1 6 acceptor 3 19 20 21 hydrophobe 5 12 23 24 25 26 rings 5 2 36 38 40 42 rings 5 4 13 30 34 35 rings 5 7 8 39 41 44 rings 6 10 14 15 16 17 18 rings 6 24 26 28 29 31 32 rings 44 0 0 0 0 0 0 0 1 2