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1.1476 0.6232 0.2383 -0.5256 -0.7281 -0.5441 -0.5486 0.1944 -0.9393 -0.7557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0350E66F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.1602 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.85 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18187368701265880452 10483366 6 18268156370837675606 10864689 126 18410856521127989612 11070050 100 16588020182624710763 11273773 38 18337388244954635024 12107183 9 18262504919652130402 12769317 202 18339634534689217983 13944108 23 17976539416899159925 14068700 686 17261868266199147297 14117953 113 18195520402948587198 14790565 3 18411133641740993995 14931854 50 18270689666517540676 15082195 135 18196065808873448519 15183329 4 18342176618701099233 15238133 3 18335976537346041634 15276724 80 18270679900580048463 15320467 1 18410571756586534437 15322687 12 18411978057363721601 15351339 4 18268991973113834185 15890870 6 18336829697590677253 15975801 100 17676478398669472588 15979999 66 17621601605855726583 16992727 255 18261122889618315812 18608769 82 18335991977637575635 20465049 17 18410578383298449152 21133410 62 18262252031950991801 21585483 110 18263074436689642453 221357 26 18055078924103692390 22393880 68 18340205314383850696 22440779 20 16595105638109256314 23559900 14 18201437034153310888 245318 6 18041294213740210661 24893992 56 18408323281261340811 27425 322 17386006242583195225 2838139 119 18410854386534486047 3298306 158 18343013411500226089 508180 173 18412269449778284008 508706 21 18267862976514296199 5109719 28 18338805499429072937 5252454 2 18114452418352896631 53794403 172 18337673121899593261 57527295 17 18115027549994671090 5776283 40 18336554914574765236 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.41 15.58 5.55 1.23 13.24 1.47 0.16 -12.44 -6.65 1.5 0.73 -1.35 -0.07 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1324.427 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.6 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 25 64 168 197 95 202 171 71 126 124 88 163 172 187 118 194 85 114 7 102 142 83 169 104 123 164 99 52 190 188 76 196 77 146 148 122 181 141 14 203 139 155 28 140 33 110 156 39 73 57 204 165 74 151 47 119 49 149 107 112 138 8 162 63 186 201 82 59 116 17 191 42 153 137 129 21 86 157 113 154 61 166 145 127 128 193 68 30 176 38 109 6 26 183 103 111 80 87 182 40 70 143 93 65 132 66 19 27 29 34 24 133 101 170 179 106 150 51 18 105 130 115 9 45 147 75 20 134 43 50 35 31 180 125 67 41 198 167 69 152 90 192 60 22 15 144 81 98 62 184 120 23 72 91 46 84 11 2 160 12 121 56 48 4 189 135 117 159 94 195 44 200 78 58 199 92 96 89 175 5 173 55 36 79 177 136 3 161 10 108 131 13 53 37 16 97 32 185 54 100 174 158 178 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.28 10 -0.04 11 0.14 12 0.18 13 -0.15 14 -0.15 15 0.54 16 0.3 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.54 27 0.09 28 -0.15 29 0.16 3 -0.57 30 -0.15 31 0.16 36 0.15 37 0.15 4 -0.66 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.18 8 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 1 7 9 10 11 rings 6 20 21 22 23 24 25 rings 6 6 27 28 29 30 31 rings 6 9 11 13 14 18 19 rings 31 0 0 0 0 0 0 0 1 2