REMARK Name = BDB045144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.414 -0.636 0.955 0.00 0.00 +0.021 A ATOM 2 C LIG 1 0.262 -1.264 -0.106 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.461 -2.046 -1.008 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.848 -2.191 -0.868 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.522 -1.562 0.179 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -1.799 -0.788 1.089 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.475 1.518 1.833 0.00 0.00 +0.037 C ATOM 8 C LIG 1 0.325 0.183 1.924 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 1.311 2.160 2.873 0.00 0.00 +0.333 C ATOM 10 O LIG 1 0.940 3.092 3.563 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 2.550 1.626 2.933 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 2.719 0.971 2.227 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -0.185 2.442 0.844 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 0.593 2.631 -0.465 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 1.928 4.702 0.204 0.00 0.00 +0.004 C ATOM 16 C LIG 1 1.973 3.282 -0.337 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 1.617 -1.065 -0.153 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 2.284 -1.373 -1.374 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 3.675 -0.798 -1.274 0.00 0.00 -0.010 A ATOM 20 C LIG 1 3.995 0.412 -1.903 0.00 0.00 +0.007 A ATOM 21 C LIG 1 5.277 0.956 -1.784 0.00 0.00 +0.013 A ATOM 22 C LIG 1 6.260 0.307 -1.023 0.00 0.00 +0.055 A ATOM 23 C LIG 1 5.937 -0.904 -0.392 0.00 0.00 +0.013 A ATOM 24 C LIG 1 4.655 -1.447 -0.511 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 7.651 0.881 -0.915 0.00 0.00 +0.417 C ATOM 26 F LIG 1 7.678 2.240 -1.004 0.00 0.00 -0.166 F ATOM 27 F LIG 1 8.268 0.573 0.260 0.00 0.00 -0.166 F ATOM 28 F LIG 1 8.475 0.426 -1.899 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 29 ATOM 29 O LIG 1 -3.864 -1.622 0.426 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.661 -2.401 -0.466 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 C LIG 1 -6.098 -2.367 -0.001 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -7.129 -2.020 -0.887 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -8.458 -2.015 -0.459 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.772 -2.360 0.854 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.758 -2.712 1.742 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.428 -2.718 1.316 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 13