REMARK Name = BDB045146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.740 -1.259 0.140 0.00 0.00 +0.021 A ATOM 2 C LIG 1 0.229 -1.121 -0.874 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.021 -1.658 -2.141 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.224 -2.321 -2.401 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -2.174 -2.469 -1.392 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -1.944 -1.925 -0.128 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.758 0.572 1.841 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -0.538 -0.711 1.489 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -0.493 0.893 3.264 0.00 0.00 +0.333 C ATOM 10 O LIG 1 0.030 0.168 4.091 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.915 2.122 3.605 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -0.678 2.188 4.553 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -1.264 1.659 0.923 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -0.164 2.657 0.541 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -1.711 4.588 -0.079 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -0.601 3.655 -0.534 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 1.379 -0.465 -0.522 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 2.268 -0.075 -1.567 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 3.352 0.812 -0.994 0.00 0.00 -0.010 A ATOM 20 C LIG 1 3.954 0.512 0.236 0.00 0.00 +0.007 A ATOM 21 C LIG 1 4.969 1.323 0.751 0.00 0.00 +0.013 A ATOM 22 C LIG 1 5.407 2.450 0.043 0.00 0.00 +0.055 A ATOM 23 C LIG 1 4.821 2.738 -1.198 0.00 0.00 +0.013 A ATOM 24 C LIG 1 3.805 1.928 -1.712 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 6.517 3.317 0.583 0.00 0.00 +0.417 C ATOM 26 F LIG 1 7.735 2.973 0.081 0.00 0.00 -0.166 F ATOM 27 F LIG 1 6.641 3.256 1.939 0.00 0.00 -0.166 F ATOM 28 F LIG 1 6.352 4.638 0.287 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 -3.347 -3.104 -1.732 0.00 0.00 -0.456 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.850 -4.024 -0.841 0.00 0.00 +0.128 A ATOM 31 C LIG 1 -5.212 -3.945 -0.548 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -5.789 -4.867 0.325 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -5.008 -5.876 0.890 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.651 -5.968 0.578 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -3.071 -5.047 -0.295 0.00 0.00 +0.046 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 12