3289 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 16 16 15 8 8 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 2 2 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 3 7 4 5 12 8 14 15 9 16 17 10 18 19 11 20 21 22 23 24 25 26 27 13 28 29 30 31 32 1 1 1 1 1 2 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 -1.7223 1.7203 -0.0009 0.0026 0.0013 -3.1137 3.1113 -4.4344 4.432 -5.6181 5.6154 0.0013 0.005 -3.0287 -3.0519 3.0495 3.0265 -4.4929 -4.5148 4.5144 4.4888 -5.6155 -6.558 -5.5939 5.5891 6.5555 5.6147 0.8889 -0.8899 0.0041 0.8867 -0.8727 -0.9075 -0.9088 -0.4114 1.1813 -1.2133 -0.477 -0.4762 -0.7909 -0.7905 -0.4287 -0.4342 2.1329 3.5244 -1.0408 0.5888 0.5897 -1.0392 -1.8581 -0.2316 -0.2282 -1.857 0.6392 -0.6595 -0.9931 -1.0021 -0.6648 0.6328 1.9952 1.9978 4.2858 3.6702 3.6728 0.9001 0.9011 -0.2094 -0.5433 -1.4878 -0.1641 -0.1624 0.53 0.5313 -0.3551 -0.3565 0.5061 -0.0899 -1.0986 -0.4069 -0.4042 -1.0975 0.776 1.4701 1.4694 0.7809 -0.596 0.156 -1.2928 -1.292 0.1545 -0.6015 1.13 1.1252 0.695 -0.7229 -0.7275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000CD900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -3.5911 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 10756046 70 17986668366821103549 10922049 32 10592044656597580545 124424 183 18259988193180386219 14993402 34 18343302591115476727 15048467 5 17167580488002781023 17834076 25 17530684307471323842 18186145 218 10737572777366529122 187816 3 18041000635107757610 20671657 1 18194405721976577269 23402539 116 18343579625507310583 23557571 272 18271251517196197700 23558518 356 17829054212614223674 3250762 1 17551522041387472382 366044 4 9583517616125584992 68521 5 18335984168622166108 69090 78 10447921763756701026 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 267.34 10.54 2.41 0.99 0.03 3.98 0.06 -5.37 0.7 -0.01 -0.14 0 -0.26 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 438.623 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 115 165 38 140 179 177 59 104 170 106 24 29 7 131 159 175 16 36 129 185 178 125 181 65 150 168 183 117 28 166 139 156 27 11 164 120 13 121 105 35 128 51 119 173 26 137 171 32 66 123 155 154 162 46 22 157 67 151 122 153 93 107 146 114 18 152 142 14 180 2 134 138 69 172 149 95 132 45 124 96 3 126 12 174 75 34 47 167 182 37 6 148 169 110 141 61 68 127 33 9 57 30 186 144 56 98 76 109 4 49 31 176 5 82 187 130 25 108 80 143 48 20 83 8 55 23 10 42 94 77 102 58 161 100 81 163 103 116 63 147 19 90 158 145 111 73 54 135 160 99 50 43 189 60 39 118 44 40 52 86 62 97 190 188 87 53 84 64 191 88 79 41 72 71 70 133 136 184 78 17 15 85 74 101 21 92 112 113 89 91 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.48 12 0.28 2 -0.48 3 1.47 4 -0.55 5 -0.7 6 0.23 7 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 10 hydrophobe 1 11 hydrophobe 13 0 0 0 0 0 0 0 1 1