11281011 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 8 8 8 8 8 8 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 20 20 20 20 23 23 24 24 26 26 26 27 27 27 25 14 19 14 22 21 53 19 21 22 10 19 35 10 12 13 28 29 30 14 15 16 31 21 32 33 17 18 34 36 37 38 39 40 41 23 42 24 43 22 26 27 44 25 45 25 46 47 48 49 50 51 52 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 9 10 13 12 28 2 1 14 2 11 3 34 2 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 -0.0107 1.063 2.3356 -4.5897 0.2438 -5.3378 4.5937 -1.1003 -3.1813 -2.3321 3.3376 -3.6784 -2.3758 2.378 3.4483 2.9114 -2.3747 -1.674 0.0832 3.2518 -4.6124 3.505 -1.6381 -0.9373 -0.9192 4.181 3.4293 -4.0662 -2.8946 -2.0893 4.3522 -4.2689 -2.8684 2.7173 -1.1063 3.775 4.1814 2.4913 2.8909 3.6147 1.917 -2.9303 -1.6222 2.2248 -1.6327 -0.3741 5.2318 4.0706 3.9531 2.7321 3.2414 4.4431 -5.2071 -4.1657 2.1031 0.1228 0.6708 0.5988 -0.3674 -0.1453 2.2318 0.8673 1.8956 2.2881 1.4072 -0.4098 1.5087 3.7521 2.21 -1.3616 -0.574 1.552 -2.0027 0.4622 -0.5814 -2.5313 -1.7437 -2.7224 -2.9823 -2.0829 0.6293 2.8268 1.5145 1.8871 2.3141 1.7261 1.5704 3.0043 3.8259 4.2832 4.2761 1.1755 2.7602 2.6421 -1.219 0.1612 -2.2681 -3.285 -1.8757 -2.7862 -2.9011 -4.0138 -1.409 -3.0987 -1.7933 0.073 -0.0001 -0.3206 -0.0045 2.6276 -1.851 0.7543 -0.3951 -0.8995 -0.8019 -1.5742 0.5181 0.5577 -0.5989 -0.4073 0.088 1.988 -1.5968 0.5772 -1.096 0.4244 1.2851 -0.0461 -1.4103 0.7636 -0.2302 -0.2875 1.936 -1.4082 -1.7027 -2.5734 0.4685 0.3684 1.2207 -1.4496 -0.2405 -0.9546 0.7048 0.1831 2.3434 2.6226 2.1423 -2.5185 1.3696 0.1578 -2.1936 1.684 -0.0467 -1.3743 0.0007 2.4453 2.2986 2.234 3.1006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AC227300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.6029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11552529 35 17699563946273801861 12422481 6 18121511146133912313 12553582 1 18337945697977775614 12633257 1 18272364252838464806 12788726 201 17987529108759682960 13140716 1 18410294713804563535 13533116 47 18200583804571591245 14178342 30 18049439550238712130 14363568 33 18265061245283849754 14617045 38 18334305279297210724 14765038 42 18342747316785402992 14955137 171 18195537990761030107 151778 21 18410862057435331448 15238133 3 17274837834629344664 16067690 210 16558746814990267552 19319366 153 17821738230311631850 19930381 70 18266171721488385270 21796203 349 18192168014013771210 23559900 14 18339062879075049348 3298306 158 17612852825749275708 463206 1 16756050083591934270 5252454 2 18339365287426837992 5265222 85 18335435543201900726 563151 40 17976002035186530884 57527585 103 17025994339927404250 7097593 13 18339078306043630229 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.32 9.12 4.52 1.75 1.31 1.63 0.62 -1.53 3.73 -4.04 -0.19 1.22 -0.31 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1042.343 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 60 8 95 192 77 157 193 75 38 190 218 103 110 91 109 184 162 131 200 145 16 167 48 94 223 54 120 59 140 188 202 215 116 141 85 191 108 66 185 217 2 175 100 210 74 183 161 148 216 41 151 53 112 43 31 137 222 40 24 203 201 64 69 72 194 207 211 187 142 14 199 102 34 221 176 136 149 88 86 70 212 160 90 143 47 104 224 198 152 124 29 130 23 113 101 206 82 214 177 89 5 19 30 28 37 158 128 225 213 79 119 178 189 76 26 186 174 168 107 67 208 83 50 118 3 197 84 155 121 25 205 226 10 46 7 45 182 122 134 6 63 220 146 49 27 57 42 13 78 144 195 33 71 17 68 9 73 209 165 21 204 153 154 117 92 115 139 52 166 36 163 133 12 180 93 196 138 106 111 39 171 147 20 156 61 159 32 11 132 65 170 18 129 125 4 22 135 87 150 181 169 123 15 172 179 62 97 173 44 98 126 99 164 35 58 96 80 55 56 219 51 114 81 105 127 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.3 12 0.06 13 -0.14 14 0.56 17 -0.15 18 -0.15 19 0.78 2 -0.43 20 0.06 21 0.66 22 0.66 23 -0.15 24 -0.15 25 0.18 3 -0.43 35 0.37 4 -0.65 42 0.15 43 0.15 45 0.15 46 0.15 5 -0.57 53 0.5 6 -0.57 7 -0.57 8 -0.73 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 11 15 16 hydrophobe 3 20 26 27 hydrophobe 3 4 6 21 anion 6 13 17 18 23 24 25 rings 27 2 2 0 0 0 0 0 1 2