REMARK Name = BDB050250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.147 0.097 -2.515 0.00 0.00 +0.244 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.743 0.516 -1.286 0.00 0.00 -0.491 OA BRANCH 2 6 ATOM 3 C LIG 1 4.002 -1.528 0.349 0.00 0.00 -0.044 A ATOM 4 C LIG 1 3.373 -0.467 1.009 0.00 0.00 +0.007 A ATOM 5 C LIG 1 2.287 0.186 0.422 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.808 -0.208 -0.829 0.00 0.00 +0.121 A ATOM 7 C LIG 1 2.433 -1.262 -1.494 0.00 0.00 +0.046 A ATOM 8 C LIG 1 3.523 -1.917 -0.908 0.00 0.00 +0.007 A BRANCH 3 9 ATOM 9 C LIG 1 5.184 -2.238 0.975 0.00 0.00 +0.078 C BRANCH 9 10 ATOM 10 C LIG 1 6.509 -1.454 0.950 0.00 0.00 +0.230 C BRANCH 10 11 ATOM 11 C LIG 1 6.853 -1.089 -0.499 0.00 0.00 +0.334 C ATOM 12 O LIG 1 6.994 -1.887 -1.416 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 7.011 0.230 -0.724 0.00 0.00 -0.479 OA ATOM 14 H LIG 1 7.160 0.300 -1.688 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 O LIG 1 6.418 -0.367 1.873 0.00 0.00 -0.365 OA BRANCH 15 17 ATOM 16 C LIG 1 8.760 0.356 1.955 0.00 0.00 +0.034 C ATOM 17 C LIG 1 7.560 -0.190 2.706 0.00 0.00 +0.157 C ENDBRANCH 15 17 ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 3 9 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -1.059 1.001 -2.837 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 N LIG 1 -2.174 0.939 -1.872 0.00 0.00 -0.295 NA ATOM 20 C LIG 1 -2.870 -0.354 -1.879 0.00 0.00 +0.089 C ATOM 21 C LIG 1 -3.916 -0.416 -0.751 0.00 0.00 +0.051 C ATOM 22 C LIG 1 -4.793 0.812 -0.706 0.00 0.00 -0.042 C ATOM 23 C LIG 1 -4.406 1.929 -1.349 0.00 0.00 -0.008 C ATOM 24 C LIG 1 -3.123 2.035 -2.125 0.00 0.00 +0.112 C BRANCH 22 25 ATOM 25 C LIG 1 -6.053 0.751 0.061 0.00 0.00 -0.022 A ATOM 26 C LIG 1 -6.093 0.146 1.326 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -7.288 0.069 2.063 0.00 0.00 +0.055 A ATOM 28 C LIG 1 -8.463 0.593 1.507 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -8.441 1.192 0.249 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -7.245 1.269 -0.467 0.00 0.00 +0.008 A BRANCH 27 31 ATOM 31 C LIG 1 -7.305 -0.601 3.414 0.00 0.00 +0.417 C ATOM 32 F LIG 1 -6.169 -0.384 4.133 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -8.331 -0.184 4.208 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -7.435 -1.953 3.318 0.00 0.00 -0.166 F ENDBRANCH 27 31 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 12