REMARK Name = BDB047702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.777 -1.232 -0.908 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -2.876 -2.000 -1.285 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -4.177 -1.557 -1.010 0.00 0.00 +0.133 A ATOM 4 O LIG 1 -5.173 -2.393 -1.428 0.00 0.00 -0.481 OA ATOM 5 C LIG 1 -6.539 -2.049 -1.140 0.00 0.00 +0.124 C ATOM 6 C LIG 1 -6.757 -0.718 -0.463 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -5.770 0.110 -0.085 0.00 0.00 -0.007 C ATOM 8 C LIG 1 -7.091 -3.166 -0.247 0.00 0.00 +0.060 C ATOM 9 C LIG 1 -7.274 -2.054 -2.486 0.00 0.00 +0.060 C ATOM 10 C LIG 1 -4.398 -0.341 -0.360 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -3.287 0.427 0.014 0.00 0.00 +0.016 A ATOM 12 C LIG 1 -1.990 -0.016 -0.259 0.00 0.00 +0.046 A ENDROOT BRANCH 7 13 ATOM 13 C LIG 1 -6.166 1.372 0.565 0.00 0.00 -0.017 A ATOM 14 C LIG 1 -6.374 1.418 1.949 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -6.748 2.617 2.578 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -6.927 3.768 1.794 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -6.721 3.725 0.414 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -6.342 2.531 -0.199 0.00 0.00 +0.008 A BRANCH 15 19 ATOM 19 C LIG 1 -6.993 2.654 4.065 0.00 0.00 +0.417 C ATOM 20 F LIG 1 -6.192 1.799 4.760 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -8.271 2.313 4.387 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -6.785 3.884 4.613 0.00 0.00 -0.166 F ENDBRANCH 15 19 ENDBRANCH 7 13 BRANCH 1 23 ATOM 23 O LIG 1 -0.463 -1.547 -1.116 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.185 -2.812 -1.718 0.00 0.00 +0.232 C BRANCH 24 25 ATOM 25 C LIG 1 1.325 -2.976 -1.823 0.00 0.00 +0.082 C BRANCH 25 26 ATOM 26 C LIG 1 1.995 -2.993 -0.450 0.00 0.00 +0.232 C BRANCH 26 27 ATOM 27 O LIG 1 3.403 -3.193 -0.586 0.00 0.00 -0.492 OA BRANCH 27 31 ATOM 28 C LIG 1 6.106 -0.018 -0.923 0.00 0.00 -0.046 A ATOM 29 C LIG 1 4.734 0.256 -0.968 0.00 0.00 +0.007 A ATOM 30 C LIG 1 3.792 -0.774 -0.856 0.00 0.00 +0.046 A ATOM 31 C LIG 1 4.209 -2.094 -0.700 0.00 0.00 +0.121 A ATOM 32 C LIG 1 5.576 -2.373 -0.669 0.00 0.00 +0.046 A ATOM 33 C LIG 1 6.519 -1.347 -0.779 0.00 0.00 +0.007 A BRANCH 28 34 ATOM 34 C LIG 1 7.122 1.096 -1.040 0.00 0.00 +0.053 C BRANCH 34 35 ATOM 35 C LIG 1 7.516 1.822 0.280 0.00 0.00 +0.068 C ATOM 36 C LIG 1 8.586 2.880 -0.061 0.00 0.00 +0.023 C BRANCH 35 38 ATOM 37 C LIG 1 8.753 1.418 2.540 0.00 0.00 +0.005 C ATOM 38 C LIG 1 8.074 0.807 1.317 0.00 0.00 +0.015 C ENDBRANCH 35 38 BRANCH 35 39 ATOM 39 C LIG 1 6.293 2.540 0.846 0.00 0.00 +0.311 C ATOM 40 O LIG 1 5.743 2.336 1.915 0.00 0.00 -0.250 OA BRANCH 39 41 ATOM 41 O LIG 1 5.814 3.505 0.033 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 5.058 3.872 0.538 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 13