69228479 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 15 15 16 17 18 18 18 19 19 7 27 9 15 18 14 34 14 19 35 8 9 10 14 20 21 11 22 23 24 12 13 16 25 17 26 16 17 28 29 19 30 31 32 33 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 7 1 8 9 10 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 -2.2759 -2.1129 3.6514 -4.1255 -2.3397 6.3753 -2.8299 -3.8954 -1.795 -3.5185 -0.3643 0.3202 0.3008 -3.3442 2.3345 1.6695 1.6501 4.4312 5.8686 -4.6474 -4.4012 -4.2604 -4.0142 -2.7875 -0.1821 -0.2248 -1.8858 2.1981 2.1225 4.0791 4.38 6.4917 5.9271 -3.7803 7.2944 -0.8291 -0.7362 -0.0304 2.5256 1.9342 0.4421 -0.8989 0.2134 -0.7323 -2.2593 -0.5483 -1.53 0.6073 1.62 -0.2001 -1.3559 0.7815 0.7388 0.2575 0.0932 0.1501 -2.4243 -2.351 -3.0719 -2.4394 1.3826 0.0513 -2.1247 1.7079 0.6274 1.7907 0.8214 -0.81 3.4389 0.1248 1.6275 -1.9925 0.4346 -0.2743 0.9942 0.8855 0.3245 0.2239 -0.8039 0.1543 -0.4797 0.237 -0.8893 0.3721 0.1347 0.5442 -0.5821 -0.4799 -0.4308 1.0135 -0.7478 0.9438 -0.8179 0.2377 0.556 -1.4409 1.7564 1.1012 -0.895 -1.5128 -0.1766 -1.1311 -0.6655 -0.1797 0.8839 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042057BF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.1514 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.815 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 17917991715351743534 11315181 36 18113897208410421412 12251169 10 18113907061091804679 12507560 40 18339934705711562423 13214271 11 18411138043348989807 13583140 156 17847058904408017090 13675066 3 18202569501217785310 14251764 75 16838276536852995249 14573314 32 17988372490117789308 15209294 21 18335421248986411696 17093844 174 18412539921317865440 17844677 252 18340495564316603988 19784866 170 18260553277431684820 200 152 18262793098977740255 20645477 56 17346880087180708222 20645477 70 15625958521233906116 21150785 3 12535334728313991520 23402539 116 18342454863945902804 23557571 272 17918000498739140219 2916195 48 18200868595748448608 34934 24 18335419002650216929 3545911 37 18413111641040630049 5104073 3 18261959539750040610 633830 44 18335141994935217310 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 355.8 10.82 1.94 1.12 16.37 0.43 -0.17 3.01 1.48 -2.89 0.23 -0.4 -0.08 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 732.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 140 72 97 52 176 171 204 91 40 93 88 123 34 22 208 198 109 214 7 33 184 66 202 186 76 122 161 158 102 135 180 68 73 209 215 118 16 185 26 121 71 124 205 212 86 139 63 48 90 43 81 165 24 70 195 79 112 206 193 155 159 104 44 106 177 134 133 59 196 167 149 105 119 151 192 111 57 152 148 107 96 170 181 183 115 67 147 69 190 20 82 172 153 64 145 127 100 173 179 50 132 136 188 2 160 146 65 5 83 89 58 56 178 144 174 98 101 141 77 197 61 175 113 129 11 194 117 199 114 182 85 31 80 17 211 6 142 87 42 162 213 3 8 189 131 163 143 37 95 157 39 14 166 92 150 191 94 45 110 84 74 62 125 27 137 28 187 103 25 47 201 168 36 154 41 32 15 207 13 75 46 12 51 29 120 210 138 21 200 126 53 203 55 99 54 108 164 9 18 156 78 38 23 19 35 169 10 130 60 4 49 30 116 128 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.68 11 0.09 12 -0.15 13 -0.15 14 0.66 15 0.08 16 -0.15 17 -0.15 18 0.28 19 0.28 2 -0.57 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.36 34 0.5 35 0.4 4 -0.65 5 -0.57 6 -0.68 7 0.34 8 0.06 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 3 4 5 14 anion 6 11 12 13 15 16 17 rings 19 1 0 1 0 0 0 0 1 1