REMARK Name = BDB025930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.479 -0.837 -0.432 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.331 0.564 -0.566 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.918 1.123 -0.846 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.050 0.304 -1.009 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.885 -1.081 -0.866 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.927 -1.913 -1.020 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.644 -1.650 -0.581 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.136 -4.491 -0.679 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.564 -3.020 -0.802 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.241 -2.497 0.395 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.530 -3.095 0.692 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.356 -2.230 1.552 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.426 -3.261 2.687 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -1.858 -2.003 1.171 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.766 -1.345 -0.143 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.356 -2.131 -1.253 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.379 0.905 -1.289 0.00 0.00 -0.024 C ATOM 18 C LIG 1 4.560 0.387 -0.480 0.00 0.00 +0.143 C ATOM 19 N LIG 1 5.723 1.276 -0.603 0.00 0.00 -0.295 N ATOM 20 C LIG 1 6.018 1.758 -1.951 0.00 0.00 +0.112 C ATOM 21 C LIG 1 4.818 2.529 -2.513 0.00 0.00 +0.046 C ATOM 22 C LIG 1 3.500 1.877 -2.215 0.00 0.00 -0.020 C BRANCH 19 23 ATOM 23 C LIG 1 6.837 0.807 0.100 0.00 0.00 +0.218 A ATOM 24 N LIG 1 8.067 1.202 -0.279 0.00 0.00 -0.223 NA ATOM 25 C LIG 1 9.122 0.762 0.433 0.00 0.00 +0.116 A ATOM 26 C LIG 1 9.012 -0.064 1.518 0.00 0.00 +0.039 A ATOM 27 C LIG 1 7.730 -0.422 1.840 0.00 0.00 +0.116 A ATOM 28 N LIG 1 6.647 -0.006 1.156 0.00 0.00 -0.223 NA ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.515 1.305 -0.379 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.304 0.696 -0.155 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.702 2.658 -0.484 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.884 3.504 -0.821 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.110 3.058 -0.195 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.737 2.939 1.118 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -5.020 3.328 1.269 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.788 3.871 0.122 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.957 4.212 0.247 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -5.103 3.964 -1.063 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.621 4.351 -1.844 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.796 3.575 -1.226 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.926 2.433 2.270 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -1.741 3.076 2.397 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.660 1.108 2.152 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.573 2.582 3.457 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6