REMARK Name = BDB022592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.155 -0.724 0.321 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.930 0.662 0.140 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.670 1.215 0.378 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.403 0.406 0.792 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.174 -0.970 0.957 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.088 -1.528 0.731 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -5.159 -3.960 -1.965 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -5.048 -2.803 -0.967 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -5.798 -3.042 0.305 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -5.405 -4.282 0.979 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -5.645 -1.832 1.170 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -6.397 -1.936 2.501 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -4.166 -1.412 1.418 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -3.472 -1.218 0.119 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.554 -2.411 -0.753 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 1.732 0.985 1.049 0.00 0.00 +0.018 A ATOM 17 C LIG 1 1.912 2.035 1.966 0.00 0.00 +0.131 A ATOM 18 F LIG 1 0.866 2.519 2.652 0.00 0.00 -0.205 F ATOM 19 C LIG 1 3.166 2.600 2.205 0.00 0.00 +0.040 A ATOM 20 C LIG 1 4.283 2.113 1.532 0.00 0.00 +0.016 A ATOM 21 C LIG 1 4.134 1.051 0.634 0.00 0.00 +0.038 A ATOM 22 C LIG 1 2.869 0.504 0.377 0.00 0.00 +0.024 A BRANCH 21 23 ATOM 23 C LIG 1 5.303 0.540 -0.117 0.00 0.00 +0.247 C ATOM 24 N LIG 1 6.433 0.127 0.594 0.00 0.00 -0.298 N ATOM 25 C LIG 1 6.401 -0.249 2.003 0.00 0.00 +0.132 C ATOM 26 O LIG 1 5.217 0.536 -1.343 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 7.689 -0.157 -0.123 0.00 0.00 +0.076 C ATOM 28 C LIG 1 7.594 -1.380 -1.043 0.00 0.00 +0.022 C ATOM 29 C LIG 1 8.964 -1.769 -1.607 0.00 0.00 +0.002 C ATOM 30 C LIG 1 9.915 -0.583 -1.786 0.00 0.00 +0.000 C ATOM 31 C LIG 1 9.162 0.717 -2.033 0.00 0.00 +0.002 C ATOM 32 C LIG 1 8.248 1.078 -0.860 0.00 0.00 +0.022 C ENDBRANCH 24 27 ENDBRANCH 21 23 ENDBRANCH 4 16 BRANCH 2 33 ATOM 33 N LIG 1 -3.050 1.398 -0.298 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.865 0.800 -0.427 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -3.144 2.741 -0.552 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -2.281 3.600 -0.444 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.506 3.116 -1.017 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -5.548 3.582 -0.110 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -6.754 3.914 -0.613 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -7.024 3.799 -2.071 0.00 0.00 +0.249 A ATOM 41 O LIG 1 -8.116 4.093 -2.537 0.00 0.00 -0.268 OA ATOM 42 N LIG 1 -5.982 3.336 -2.839 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -6.163 3.265 -3.835 0.00 0.00 +0.168 HD ATOM 44 C LIG 1 -4.747 3.007 -2.335 0.00 0.00 +0.099 A BRANCH 38 45 ATOM 45 C LIG 1 -5.240 3.659 1.354 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -4.242 4.529 1.635 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.885 2.447 1.856 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -6.318 4.064 2.079 0.00 0.00 -0.166 F ENDBRANCH 38 45 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 7