REMARK Name = BDB020045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.679 0.700 -1.309 0.00 0.00 -0.026 A ATOM 2 C LIG 1 2.837 -0.039 -0.126 0.00 0.00 +0.016 A ATOM 3 C LIG 1 1.740 -0.636 0.515 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.467 -0.491 -0.058 0.00 0.00 +0.143 A ATOM 5 F LIG 1 -0.581 -1.056 0.565 0.00 0.00 -0.204 F ATOM 6 C LIG 1 0.282 0.214 -1.250 0.00 0.00 +0.073 A ATOM 7 C LIG 1 1.396 0.804 -1.869 0.00 0.00 +0.021 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.929 -1.376 1.771 0.00 0.00 -0.003 A ATOM 9 C LIG 1 2.051 -2.786 1.812 0.00 0.00 +0.065 A ATOM 10 C LIG 1 2.225 -3.424 3.055 0.00 0.00 +0.051 A ATOM 11 C LIG 1 2.282 -2.679 4.227 0.00 0.00 +0.124 A ATOM 12 F LIG 1 2.449 -3.306 5.398 0.00 0.00 -0.205 F ATOM 13 C LIG 1 2.171 -1.298 4.200 0.00 0.00 +0.039 A ATOM 14 C LIG 1 1.996 -0.649 2.978 0.00 0.00 +0.012 A BRANCH 9 15 ATOM 15 C LIG 1 2.007 -3.622 0.554 0.00 0.00 +0.418 C ATOM 16 F LIG 1 2.198 -4.953 0.783 0.00 0.00 -0.166 F ATOM 17 F LIG 1 2.964 -3.269 -0.350 0.00 0.00 -0.166 F ATOM 18 F LIG 1 0.817 -3.534 -0.102 0.00 0.00 -0.166 F ENDBRANCH 9 15 ENDBRANCH 3 8 BRANCH 6 19 ATOM 19 C LIG 1 -1.048 0.366 -1.906 0.00 0.00 +0.247 C ATOM 20 N LIG 1 -2.136 -0.209 -1.290 0.00 0.00 -0.304 N ATOM 21 H LIG 1 -2.017 -0.587 -0.355 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -1.137 0.985 -2.961 0.00 0.00 -0.270 OA BRANCH 20 23 ATOM 23 C LIG 1 -3.506 0.013 -1.756 0.00 0.00 +0.114 C BRANCH 23 24 ATOM 24 C LIG 1 -4.473 -0.458 -0.673 0.00 0.00 -0.026 A ATOM 25 C LIG 1 -5.411 0.438 -0.133 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -6.314 0.031 0.863 0.00 0.00 +0.055 A ATOM 27 C LIG 1 -6.262 -1.291 1.327 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -5.337 -2.191 0.800 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.450 -1.778 -0.193 0.00 0.00 +0.005 A BRANCH 26 30 ATOM 30 C LIG 1 -7.313 0.998 1.452 0.00 0.00 +0.417 C ATOM 31 F LIG 1 -7.445 2.154 0.744 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -6.977 1.374 2.718 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -8.566 0.470 1.543 0.00 0.00 -0.166 F ENDBRANCH 26 30 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 -3.773 -0.683 -3.101 0.00 0.00 +0.147 C BRANCH 34 35 ATOM 35 C LIG 1 -5.036 -0.177 -3.751 0.00 0.00 +0.307 C ATOM 36 O LIG 1 -5.723 0.750 -3.354 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -5.344 -0.865 -4.878 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -4.695 -1.556 -5.108 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 20 23 ENDBRANCH 6 19 BRANCH 1 39 ATOM 39 C LIG 1 3.862 1.337 -2.014 0.00 0.00 +0.159 C BRANCH 39 45 ATOM 40 C LIG 1 6.128 4.344 1.203 0.00 0.00 +0.152 C ATOM 41 N LIG 1 5.846 3.204 0.367 0.00 0.00 -0.320 N ATOM 42 C LIG 1 4.620 3.017 -0.277 0.00 0.00 +0.204 A ATOM 43 N LIG 1 3.569 3.741 -0.131 0.00 0.00 -0.268 NA ATOM 44 H LIG 1 2.819 3.377 -0.717 0.00 0.00 +0.190 HD ATOM 45 N LIG 1 4.828 1.894 -1.089 0.00 0.00 -0.313 N ATOM 46 C LIG 1 6.149 1.473 -0.966 0.00 0.00 +0.107 A ATOM 47 C LIG 1 6.767 2.273 -0.087 0.00 0.00 +0.106 A ENDBRANCH 39 45 ENDBRANCH 1 39 TORSDOF 11