8182 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 13 14 4 15 16 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 33 34 35 36 37 38 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 1 1 1 1 1 1 1 1 1 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 0.6369 -0.6173 1.9074 -1.9222 3.1955 -3.1736 4.4663 -4.4784 5.7161 -5.7267 6.9847 -6.9888 0.6515 0.6097 -0.6034 -0.5979 1.8735 1.9338 -1.9165 -1.9675 3.2239 3.1737 -3.1783 -3.1288 4.426 4.5174 -4.5441 -4.4488 5.6774 5.7512 -5.7956 -5.6534 7.0702 6.9961 7.8654 -6.9627 -7.87 -7.1066 0.4895 -0.3889 -0.3636 0.4139 0.4637 -0.4663 -0.3885 0.3367 0.4849 -0.5365 -0.3534 0.3087 1.1286 1.1512 -1.0261 -1.0598 -1.0174 -1.0187 1.0824 1.0528 1.1325 1.1037 -1.1454 -1.0942 -1.0876 -0.9895 0.9318 1.0476 1.067 1.1996 -1.2149 -1.1575 -0.9226 -1.0591 0.2907 0.9726 -0.3343 0.9231 0.1105 0.1277 0.0641 0.1026 0.0185 0.0467 -0.002 0.034 -0.1206 -0.0964 -0.1089 -0.1761 1.0012 -0.7635 1.0206 -0.7403 -0.8164 0.9437 -0.7672 0.993 0.8876 -0.8724 0.9081 -0.8517 -0.846 0.9139 0.9532 -0.8013 -1.0486 0.7099 0.7617 -0.9967 0.8223 -0.9457 -0.1955 -1.0461 -0.2661 0.7222 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FF600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -5.8985 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10968037 39 18408040719652603351 12091667 2 18260267452333487811 12714333 28 16805040722315242889 13533116 47 16588011391174958200 14123238 8 18410856559639789592 1420 363 13398633861456539468 14251764 46 17346598573491159078 17834072 8 18409449193356739903 17834076 25 18409448089555432546 18006028 8 17203889660724211441 20281389 69 17531242864052918780 20621476 8 18040997306602723733 20645477 70 18270120102177554254 20767249 213 12396301460794664598 21130983 4 11891336443713894294 22224240 67 13614516355568751908 23402539 116 18341890813821542271 23521765 1 18341894090834051079 33684 2 18408602556534359219 42788 4 18411419514204767256 57583515 80 18334859420325318953 8209 1 18410573985156732405 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 246.95 19.91 0.79 0.63 0.15 0 0 -0.38 1.58 0 0 0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 432.352 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 163.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 97 20 40 206 135 9 146 157 15 88 196 3 130 112 96 56 51 168 21 14 33 173 60 43 84 13 109 177 81 211 107 194 32 89 39 77 208 8 45 141 98 57 143 44 10 126 136 165 62 106 61 201 7 74 110 125 4 200 36 205 159 133 75 192 34 83 6 186 149 103 164 17 116 128 2 185 72 119 68 138 193 42 22 108 158 104 161 202 11 31 52 131 47 181 134 91 151 187 148 38 102 58 154 191 28 64 120 145 82 180 105 48 59 16 127 67 85 23 189 76 35 142 65 163 50 54 117 137 63 140 90 115 94 26 209 214 150 121 53 99 24 203 190 169 139 78 5 179 18 197 30 66 156 170 19 162 87 37 207 195 174 55 113 178 171 73 101 29 213 129 95 70 25 199 92 114 188 80 198 184 93 79 172 144 210 123 27 41 12 69 152 49 86 166 183 160 182 122 124 167 175 118 176 100 111 155 132 71 204 153 46 212 147 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 11 hydrophobe 1 12 hydrophobe 12 0 0 0 0 0 0 0 1 1