5367980 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 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 13 2 7 11 5 12 12 10 12 13 24 8 9 10 14 15 16 17 18 19 20 21 22 23 25 26 27 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 7 11 -1 3 1 5 -1 3 10 20 7 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 3.1558 3.0658 -1.43 -2.6883 -0.3711 -3.649 2.0765 2.6778 1.9777 0.7288 2.077 -2.597 -5.0239 2.7749 3.6749 2.0446 2.9658 1.5093 1.3609 0.7207 1.0558 2.4863 2.0993 -3.4462 -5.391 -5.1156 -5.6063 -0.7574 -1.7376 -0.2733 0.8879 0.4288 -0.6022 0.6629 1.3836 1.6149 0.0893 -1.3224 0.0823 -0.4567 0.7146 1.7788 2.2218 1.8617 2.5593 1.2343 -0.6306 -1.5159 -2.2736 -0.6337 -1.244 -1.4377 0.2529 -0.1077 -0.3149 0.8029 0.5629 -0.9778 -0.0281 0.5161 0.1574 1.366 -1.0366 0.5606 -1.6484 -0.0565 0.0965 2.2293 1.1409 1.6792 -1.4422 -0.7315 -1.856 1.4007 -1.3205 -2.0038 -2.4938 1.2762 -0.2146 -0.7289 0.9526 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051E8AC00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.8588 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.388 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12346645 6 17989205979776413560 12616999 72 17988094377504307518 12932764 1 17847060012535953333 13296908 3 18334853909629245805 14251717 144 17917997157017564751 14252887 29 17988646255470246498 15477762 27 18260832587887354958 18186145 218 18335423439567399785 20279233 1 18113902688387823275 20339313 130 18341057349743167772 20559304 39 17346606257145525328 20645477 70 18201720656497507895 20671657 53 18339367344810754546 20871998 22 17773603715554200574 21730867 7 18201718491912936448 22485316 2 18131347557644764771 23557571 272 18333449837596915381 522135 26 18186805781266492419 5374978 207 17632580457207172625 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 243.81 7.96 1.52 1.22 11.32 0.12 -0.22 1.5 0.82 -1.88 -0.1 -0.74 -0.03 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 449.932 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 6 196 124 18 189 188 53 31 144 167 175 192 179 16 171 89 168 72 185 191 101 181 180 49 187 98 155 66 138 33 190 174 86 153 182 159 154 8 176 103 69 178 112 21 170 97 197 58 37 15 184 28 47 25 194 162 7 59 149 61 104 172 147 140 195 183 127 81 116 75 143 54 119 87 186 70 150 123 96 173 77 5 131 134 158 145 22 129 136 71 164 157 4 80 120 51 38 161 95 50 142 92 139 23 113 106 2 152 163 45 56 78 118 40 88 148 55 65 67 133 169 130 100 108 105 122 121 156 35 36 79 160 165 39 42 43 64 24 135 62 17 137 166 151 117 9 177 12 110 30 19 60 32 90 193 84 141 27 63 82 111 102 114 10 52 109 125 83 1 34 91 41 107 46 126 13 99 85 76 57 73 48 20 11 115 74 3 132 14 44 26 94 128 146 93 29 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 0.11 10 0.33 11 0.19 12 0.78 13 0.3 2 -0.5 20 0.06 24 0.37 3 -0.09 4 -0.57 5 -0.51 6 -0.73 7 0.25 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 7 8 9 hydrophobe 13 1 0 1 1 1 0 0 1 2