REMARK Name = BDB052078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.261 0.897 -0.213 0.00 0.00 +0.117 A ATOM 2 S LIG 1 -1.127 0.105 1.040 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -2.565 0.165 0.092 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -2.284 0.781 -1.121 0.00 0.00 +0.088 A ATOM 5 N LIG 1 -0.978 1.228 -1.267 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.812 -0.353 0.659 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -4.925 0.485 0.805 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -6.129 -0.002 1.331 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -6.236 -1.337 1.721 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -5.127 -2.175 1.578 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -3.925 -1.692 1.052 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -7.339 -1.945 2.246 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -8.508 -1.162 2.416 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -9.479 -1.942 2.940 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -8.949 -0.682 1.233 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -8.289 -0.136 3.266 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -3.241 1.012 -2.192 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.249 2.229 -2.866 0.00 0.00 +0.120 A ATOM 19 N LIG 1 -4.108 2.547 -3.868 0.00 0.00 -0.263 NA ATOM 20 C LIG 1 -4.988 1.591 -4.233 0.00 0.00 +0.111 A ATOM 21 C LIG 1 -5.049 0.338 -3.644 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.159 0.045 -2.612 0.00 0.00 +0.013 A ENDBRANCH 4 17 BRANCH 1 23 ATOM 23 C LIG 1 1.198 1.208 -0.048 0.00 0.00 +0.291 C BRANCH 23 24 ATOM 24 O LIG 1 1.901 -0.035 -0.038 0.00 0.00 -0.485 OA BRANCH 24 30 ATOM 25 C LIG 1 5.907 -2.693 0.492 0.00 0.00 +0.047 C ATOM 26 C LIG 1 5.269 -1.334 0.400 0.00 0.00 -0.005 A ATOM 27 C LIG 1 6.044 -0.167 0.487 0.00 0.00 +0.124 A ATOM 28 C LIG 1 5.418 1.079 0.398 0.00 0.00 +0.049 A ATOM 29 C LIG 1 4.031 1.171 0.222 0.00 0.00 +0.049 A ATOM 30 C LIG 1 3.256 0.017 0.135 0.00 0.00 +0.122 A ATOM 31 C LIG 1 3.880 -1.228 0.222 0.00 0.00 +0.052 A BRANCH 27 32 ATOM 32 O LIG 1 7.388 -0.362 0.660 0.00 0.00 -0.481 OA BRANCH 32 33 ATOM 33 C LIG 1 8.228 0.780 0.689 0.00 0.00 +0.349 C BRANCH 33 34 ATOM 34 C LIG 1 9.691 0.379 0.852 0.00 0.00 +0.343 C ATOM 35 O LIG 1 10.113 -0.762 0.960 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 10.527 1.450 0.869 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 10.087 2.315 0.773 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 24 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11