REMARK Name = BDB007006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.337 -0.290 0.079 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.171 -1.245 -0.496 0.00 0.00 -0.269 N ATOM 3 C LIG 1 -2.534 -1.435 -0.193 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -3.070 -2.438 -0.990 0.00 0.00 -0.001 A ATOM 5 C LIG 1 -4.398 -2.769 -0.836 0.00 0.00 +0.117 A ATOM 6 N LIG 1 -5.199 -2.156 0.062 0.00 0.00 -0.259 NA ATOM 7 C LIG 1 -4.654 -1.173 0.835 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -2.060 -2.998 -1.952 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -2.437 -2.661 -3.400 0.00 0.00 +0.017 C ATOM 10 C LIG 1 -1.885 -4.510 -1.783 0.00 0.00 +0.017 C ATOM 11 C LIG 1 -3.320 -0.780 0.735 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -0.782 -2.234 -1.520 0.00 0.00 +0.124 C ATOM 13 O LIG 1 -0.725 0.539 0.904 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 1.124 -0.314 -0.426 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 1.973 -2.790 1.960 0.00 0.00 +0.025 C ATOM 16 C LIG 1 2.927 -1.599 1.886 0.00 0.00 +0.065 C ATOM 17 N LIG 1 3.864 -1.819 0.766 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 4.593 -2.469 1.058 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 4.470 -0.531 0.389 0.00 0.00 +0.101 C ATOM 20 C LIG 1 3.421 0.472 -0.174 0.00 0.00 +0.085 C ATOM 21 N LIG 1 2.071 0.392 0.470 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 2.167 -0.238 1.804 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 3.913 1.948 -0.100 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 N LIG 1 5.170 2.172 -0.853 0.00 0.00 -0.298 NA ATOM 25 C LIG 1 6.334 2.325 0.053 0.00 0.00 +0.121 C ATOM 26 C LIG 1 6.500 3.818 0.342 0.00 0.00 +0.181 C ATOM 27 F LIG 1 7.747 4.210 -0.038 0.00 0.00 -0.244 F ATOM 28 C LIG 1 5.477 4.512 -0.534 0.00 0.00 +0.053 C ATOM 29 C LIG 1 5.146 3.459 -1.576 0.00 0.00 +0.087 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 30 ATOM 30 C LIG 1 -5.577 -0.483 1.813 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 -6.063 0.862 1.329 0.00 0.00 -0.006 A ATOM 32 C LIG 1 -5.580 2.043 1.903 0.00 0.00 +0.130 A ATOM 33 F LIG 1 -4.691 1.984 2.904 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.005 3.290 1.460 0.00 0.00 +0.077 A ATOM 35 C LIG 1 -6.925 3.356 0.424 0.00 0.00 +0.126 A ATOM 36 F LIG 1 -7.341 4.552 -0.013 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -7.423 2.201 -0.170 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -6.992 0.952 0.281 0.00 0.00 +0.009 A ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 6