REMARK Name = BDB001240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.725 0.622 -1.361 0.00 0.00 -0.118 S ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 -3.641 -2.286 -1.990 0.00 0.00 +0.047 C ATOM 3 C LIG 1 -2.940 -1.174 -1.264 0.00 0.00 -0.008 A ATOM 4 C LIG 1 -3.597 -0.418 -0.284 0.00 0.00 +0.125 A ATOM 5 C LIG 1 -2.931 0.604 0.393 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -1.614 0.918 0.058 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -0.952 0.198 -0.938 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -1.620 -0.839 -1.601 0.00 0.00 +0.021 A BRANCH 4 9 ATOM 9 O LIG 1 -4.882 -0.736 0.053 0.00 0.00 -0.474 OA BRANCH 9 10 ATOM 10 C LIG 1 -5.877 0.166 -0.452 0.00 0.00 +0.206 C ATOM 11 C LIG 1 -7.088 -0.704 -0.848 0.00 0.00 +0.060 C ATOM 12 C LIG 1 -7.756 -1.099 0.468 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -7.330 -0.049 1.488 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -6.483 0.961 0.718 0.00 0.00 +0.060 C BRANCH 10 15 ATOM 15 C LIG 1 -5.531 1.067 -1.661 0.00 0.00 +0.349 C ATOM 16 O LIG 1 -5.533 0.735 -2.838 0.00 0.00 -0.246 OA BRANCH 15 17 ATOM 17 O LIG 1 -5.165 2.322 -1.322 0.00 0.00 -0.478 OA ATOM 18 H LIG 1 -4.912 2.730 -2.177 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 4 9 ENDBRANCH 1 7 BRANCH 1 19 ATOM 19 C LIG 1 1.573 -0.840 -0.670 0.00 0.00 +0.138 C BRANCH 19 20 ATOM 20 C LIG 1 3.053 -0.710 -0.788 0.00 0.00 +0.109 A ATOM 21 S LIG 1 3.885 -1.139 -2.224 0.00 0.00 +0.030 S ATOM 22 N LIG 1 5.379 -0.764 -1.593 0.00 0.00 -0.189 NA ATOM 23 C LIG 1 5.188 -0.331 -0.339 0.00 0.00 +0.169 A ATOM 24 N LIG 1 3.878 -0.302 0.155 0.00 0.00 -0.222 NA BRANCH 23 25 ATOM 25 C LIG 1 6.302 0.095 0.516 0.00 0.00 +0.020 A ATOM 26 C LIG 1 6.063 0.547 1.820 0.00 0.00 +0.015 A ATOM 27 C LIG 1 7.123 0.955 2.637 0.00 0.00 +0.046 A ATOM 28 C LIG 1 8.440 0.921 2.172 0.00 0.00 +0.130 A ATOM 29 C LIG 1 8.687 0.473 0.875 0.00 0.00 +0.046 A ATOM 30 C LIG 1 7.626 0.064 0.056 0.00 0.00 +0.015 A BRANCH 28 31 ATOM 31 O LIG 1 9.369 1.347 3.077 0.00 0.00 -0.406 OA BRANCH 31 32 ATOM 32 C LIG 1 10.729 1.348 2.678 0.00 0.00 +0.575 C ATOM 33 F LIG 1 11.148 0.103 2.367 0.00 0.00 -0.133 F ATOM 34 F LIG 1 10.927 2.168 1.623 0.00 0.00 -0.133 F ATOM 35 F LIG 1 11.482 1.799 3.706 0.00 0.00 -0.133 F ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 25 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 10