REMARK Name = BDB061606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.440 -1.867 -2.866 0.00 0.00 +0.047 C ATOM 2 C LIG 1 2.017 -1.996 -1.430 0.00 0.00 -0.008 A ATOM 3 C LIG 1 2.864 -1.707 -0.345 0.00 0.00 +0.137 A ATOM 4 C LIG 1 2.472 -2.042 0.964 0.00 0.00 +0.097 A ATOM 5 C LIG 1 1.167 -2.526 1.182 0.00 0.00 +0.021 A ATOM 6 C LIG 1 0.273 -2.716 0.123 0.00 0.00 -0.025 A ATOM 7 C LIG 1 0.711 -2.452 -1.178 0.00 0.00 +0.012 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 3.424 -1.964 2.131 0.00 0.00 +0.421 C ATOM 9 F LIG 1 4.116 -0.793 2.224 0.00 0.00 -0.166 F ATOM 10 F LIG 1 4.369 -2.950 2.094 0.00 0.00 -0.166 F ATOM 11 F LIG 1 2.807 -2.107 3.344 0.00 0.00 -0.166 F ENDBRANCH 4 8 BRANCH 3 12 ATOM 12 O LIG 1 4.129 -1.238 -0.573 0.00 0.00 -0.474 OA BRANCH 12 13 ATOM 13 C LIG 1 4.332 0.192 -0.577 0.00 0.00 +0.200 C ATOM 14 C LIG 1 5.790 0.351 -0.093 0.00 0.00 +0.067 C ATOM 15 C LIG 1 4.279 0.696 -2.032 0.00 0.00 +0.067 C BRANCH 13 16 ATOM 16 C LIG 1 3.434 1.155 0.262 0.00 0.00 +0.348 C ATOM 17 O LIG 1 2.406 0.902 0.868 0.00 0.00 -0.247 OA BRANCH 16 18 ATOM 18 O LIG 1 3.881 2.434 0.264 0.00 0.00 -0.478 OA ATOM 19 H LIG 1 3.231 2.901 0.832 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 3 12 BRANCH 6 20 ATOM 20 C LIG 1 -1.136 -3.194 0.382 0.00 0.00 +0.184 C BRANCH 20 21 ATOM 21 N LIG 1 -1.985 -2.131 0.861 0.00 0.00 -0.208 N ATOM 22 C LIG 1 -2.651 -1.194 0.059 0.00 0.00 +0.351 A ATOM 23 O LIG 1 -2.684 -1.214 -1.164 0.00 0.00 -0.244 OA ATOM 24 N LIG 1 -3.223 -0.297 0.949 0.00 0.00 -0.250 N ATOM 25 C LIG 1 -2.837 -0.738 2.169 0.00 0.00 +0.230 A ATOM 26 N LIG 1 -2.107 -1.808 2.188 0.00 0.00 -0.157 NA BRANCH 24 27 ATOM 27 C LIG 1 -4.023 0.835 0.654 0.00 0.00 +0.052 A ATOM 28 C LIG 1 -4.356 1.175 -0.666 0.00 0.00 +0.027 A ATOM 29 C LIG 1 -5.156 2.290 -0.956 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -5.645 3.106 0.069 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -5.322 2.775 1.390 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -4.523 1.659 1.676 0.00 0.00 +0.027 A BRANCH 30 33 ATOM 33 C LIG 1 -6.525 4.295 -0.232 0.00 0.00 +0.417 C ATOM 34 F LIG 1 -6.225 5.380 0.537 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -7.844 4.031 -0.009 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.439 4.717 -1.524 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 9