REMARK Name = BDB013487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.544 1.943 -0.443 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.388 2.114 0.332 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.868 2.411 -0.237 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -0.961 2.566 -1.637 0.00 0.00 +0.059 A ATOM 5 C LIG 1 0.201 2.406 -2.416 0.00 0.00 +0.013 A ATOM 6 C LIG 1 1.429 2.099 -1.829 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.263 2.872 -2.339 0.00 0.00 +0.418 C ATOM 8 F LIG 1 -3.110 1.807 -2.363 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -2.107 3.240 -3.643 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -2.961 3.890 -1.762 0.00 0.00 -0.166 F ENDBRANCH 4 7 BRANCH 1 11 ATOM 11 C LIG 1 2.903 1.550 0.147 0.00 0.00 +0.060 C BRANCH 11 22 ATOM 12 C LIG 1 5.519 0.769 -1.155 0.00 0.00 +0.046 C ATOM 13 C LIG 1 4.495 -0.266 -0.779 0.00 0.00 -0.017 A ATOM 14 C LIG 1 4.734 -1.637 -1.026 0.00 0.00 +0.116 A ATOM 15 N LIG 1 5.821 -2.257 -1.592 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 5.593 -3.562 -1.613 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 4.379 -3.767 -1.073 0.00 0.00 -0.247 N ATOM 18 C LIG 1 3.874 -5.110 -0.969 0.00 0.00 +0.175 C ATOM 19 C LIG 1 3.791 -2.596 -0.677 0.00 0.00 +0.089 A ATOM 20 C LIG 1 2.575 -2.283 -0.071 0.00 0.00 +0.030 A ATOM 21 C LIG 1 2.333 -0.929 0.175 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.255 0.084 -0.173 0.00 0.00 -0.034 A ENDBRANCH 11 22 BRANCH 11 23 ATOM 23 C LIG 1 3.088 1.769 1.662 0.00 0.00 +0.133 C BRANCH 23 24 ATOM 24 C LIG 1 3.039 3.231 2.029 0.00 0.00 +0.306 C ATOM 25 O LIG 1 3.410 4.145 1.310 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 2.577 3.446 3.283 0.00 0.00 -0.481 OA ATOM 27 H LIG 1 2.337 2.636 3.773 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 3 28 ATOM 28 C LIG 1 -2.063 2.516 0.694 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 N LIG 1 -2.858 1.248 0.749 0.00 0.00 -0.169 NA ATOM 30 S LIG 1 -2.520 0.333 2.167 0.00 0.00 +0.065 S ATOM 31 O LIG 1 -3.307 0.874 3.253 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 -1.076 0.251 2.298 0.00 0.00 -0.153 OA ATOM 33 C LIG 1 -3.089 -1.296 1.804 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -4.421 -1.536 1.496 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -4.872 -2.852 1.347 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -3.981 -3.920 1.452 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -2.636 -3.678 1.723 0.00 0.00 +0.002 A ATOM 38 O LIG 1 -5.359 -0.560 1.356 0.00 0.00 -0.486 OA ATOM 39 C LIG 1 -5.173 0.295 0.217 0.00 0.00 +0.186 C ATOM 40 C LIG 1 -4.780 -0.413 -1.083 0.00 0.00 +0.053 C ATOM 41 C LIG 1 -2.190 -2.369 1.908 0.00 0.00 +0.032 A ATOM 42 C LIG 1 -4.322 1.529 0.545 0.00 0.00 +0.154 C ENDBRANCH 28 29 ENDBRANCH 3 28 TORSDOF 8