REMARK Name = BDB047794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.931 -0.234 -0.587 0.00 0.00 -0.009 A ATOM 2 C LIG 1 -1.730 -1.350 -0.301 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -3.112 -1.222 -0.088 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -3.679 0.062 -0.161 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -2.904 1.204 -0.432 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -1.527 1.034 -0.640 0.00 0.00 +0.015 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.943 -2.400 0.213 0.00 0.00 -0.018 A ATOM 8 C LIG 1 -5.080 -2.698 -0.553 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -5.870 -3.817 -0.269 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -5.538 -4.673 0.789 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.410 -4.377 1.565 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -3.622 -3.258 1.277 0.00 0.00 +0.009 A BRANCH 10 13 ATOM 13 C LIG 1 -6.401 -5.868 1.112 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -7.380 -5.573 2.011 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -5.699 -6.905 1.650 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.038 -6.379 0.021 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 -3.519 2.541 -0.486 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -3.027 3.595 0.300 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -3.610 4.866 0.251 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -4.707 5.115 -0.584 0.00 0.00 +0.055 A ATOM 21 C LIG 1 -5.198 4.071 -1.379 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -4.613 2.801 -1.326 0.00 0.00 +0.009 A BRANCH 20 23 ATOM 23 C LIG 1 -5.322 6.491 -0.656 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -6.648 6.470 -0.970 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -4.728 7.275 -1.598 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -5.230 7.181 0.516 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 5 17 BRANCH 1 27 ATOM 27 C LIG 1 0.554 -0.385 -0.806 0.00 0.00 +0.264 C BRANCH 27 28 ATOM 28 O LIG 1 1.220 0.057 0.374 0.00 0.00 -0.487 OA BRANCH 28 32 ATOM 29 C LIG 1 5.390 -0.046 0.661 0.00 0.00 +0.122 A ATOM 30 C LIG 1 4.571 0.360 1.717 0.00 0.00 +0.049 A ATOM 31 C LIG 1 3.181 0.384 1.578 0.00 0.00 +0.049 A ATOM 32 C LIG 1 2.585 -0.009 0.381 0.00 0.00 +0.121 A ATOM 33 C LIG 1 3.397 -0.425 -0.673 0.00 0.00 +0.049 A ATOM 34 C LIG 1 4.793 -0.445 -0.532 0.00 0.00 +0.049 A BRANCH 29 35 ATOM 35 O LIG 1 6.721 -0.019 0.948 0.00 0.00 -0.475 OA BRANCH 35 37 ATOM 36 C LIG 1 7.675 1.048 -1.036 0.00 0.00 +0.067 C ATOM 37 C LIG 1 7.734 -0.135 -0.056 0.00 0.00 +0.200 C ATOM 38 C LIG 1 9.051 -0.021 0.738 0.00 0.00 +0.067 C BRANCH 37 39 ATOM 39 C LIG 1 7.809 -1.499 -0.770 0.00 0.00 +0.348 C ATOM 40 O LIG 1 7.268 -2.541 -0.435 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 8.601 -1.495 -1.865 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 8.575 -2.425 -2.175 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 29 35 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11