REMARK Name = BDB052066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.540 -0.112 0.869 0.00 0.00 +0.235 A ATOM 2 O LIG 1 0.199 0.931 0.053 0.00 0.00 -0.436 OA ATOM 3 C LIG 1 -1.118 0.709 -0.268 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -1.490 -0.456 0.375 0.00 0.00 +0.119 A ATOM 5 N LIG 1 -0.446 -0.953 1.115 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.740 1.712 -1.125 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.112 1.976 -1.059 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -3.692 2.952 -1.878 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.917 3.687 -2.779 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -1.550 3.427 -2.860 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -0.971 2.450 -2.037 0.00 0.00 +0.015 A BRANCH 9 12 ATOM 12 O LIG 1 -3.617 4.608 -3.502 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.902 5.414 -4.421 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -1.953 6.144 -3.798 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -2.332 4.665 -5.388 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -3.769 6.269 -5.008 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.776 -1.099 0.311 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.623 -1.101 1.410 0.00 0.00 +0.124 A ATOM 19 N LIG 1 -4.868 -1.636 1.405 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -5.271 -2.221 0.260 0.00 0.00 +0.215 A ATOM 21 C LIG 1 -4.488 -2.297 -0.881 0.00 0.00 +0.068 A ATOM 22 C LIG 1 -3.220 -1.721 -0.857 0.00 0.00 +0.017 A BRANCH 20 23 ATOM 23 O LIG 1 -6.524 -2.792 0.173 0.00 0.00 -0.474 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.375 -2.585 1.306 0.00 0.00 +0.169 C ATOM 25 C LIG 1 -8.811 -2.619 0.787 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -7.162 -3.697 2.328 0.00 0.00 +0.051 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 27 ATOM 27 C LIG 1 1.944 -0.136 1.366 0.00 0.00 +0.324 C BRANCH 27 28 ATOM 28 O LIG 1 2.791 -0.246 0.222 0.00 0.00 -0.483 OA BRANCH 28 34 ATOM 29 C LIG 1 7.125 -0.216 -1.929 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.319 -0.217 -0.659 0.00 0.00 -0.005 A ATOM 31 C LIG 1 6.949 -0.200 0.595 0.00 0.00 +0.124 A ATOM 32 C LIG 1 6.172 -0.169 1.757 0.00 0.00 +0.049 A ATOM 33 C LIG 1 4.773 -0.187 1.681 0.00 0.00 +0.049 A ATOM 34 C LIG 1 4.140 -0.225 0.441 0.00 0.00 +0.122 A ATOM 35 C LIG 1 4.917 -0.239 -0.721 0.00 0.00 +0.052 A BRANCH 31 36 ATOM 36 O LIG 1 8.318 -0.162 0.586 0.00 0.00 -0.481 OA BRANCH 36 37 ATOM 37 C LIG 1 8.985 -0.799 1.668 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 9.387 0.140 2.793 0.00 0.00 +0.343 C ATOM 39 O LIG 1 9.135 1.328 2.906 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 10.095 -0.492 3.755 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 10.301 0.219 4.400 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13