REMARK Name = BDB040934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.695 -1.283 0.935 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.273 -0.299 0.118 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.988 1.057 0.183 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.635 1.617 -0.948 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.227 0.663 -1.678 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.720 3.023 -1.420 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.175 1.581 1.322 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.140 0.526 1.761 0.00 0.00 +0.173 C ATOM 9 N LIG 1 -3.264 -0.417 -0.855 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.809 -0.858 1.952 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -0.444 -1.620 2.850 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.613 2.955 1.007 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.317 3.190 -0.022 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.823 4.471 -0.256 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.405 5.529 0.539 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.888 6.758 0.311 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -0.508 5.331 1.564 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -1.013 4.050 1.799 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 8 19 ATOM 19 N LIG 1 0.949 0.291 0.792 0.00 0.00 -0.287 N ATOM 20 H LIG 1 0.673 -0.199 -0.047 0.00 0.00 +0.151 HD ATOM 21 C LIG 1 2.225 0.012 1.236 0.00 0.00 +0.304 C ATOM 22 N LIG 1 3.044 -0.312 0.175 0.00 0.00 -0.269 N ATOM 23 H LIG 1 2.681 -0.085 -0.737 0.00 0.00 +0.156 HD ATOM 24 O LIG 1 2.545 0.086 2.413 0.00 0.00 -0.252 OA BRANCH 22 25 ATOM 25 C LIG 1 4.384 -0.745 0.230 0.00 0.00 +0.035 A ATOM 26 C LIG 1 5.072 -0.862 -0.985 0.00 0.00 +0.035 A ATOM 27 C LIG 1 6.407 -1.302 -1.026 0.00 0.00 +0.057 A ATOM 28 C LIG 1 7.055 -1.614 0.176 0.00 0.00 +0.012 A ATOM 29 C LIG 1 6.375 -1.506 1.387 0.00 0.00 +0.002 A ATOM 30 C LIG 1 5.045 -1.077 1.413 0.00 0.00 +0.023 A BRANCH 27 31 ATOM 31 C LIG 1 7.138 -1.396 -2.341 0.00 0.00 +0.417 C ATOM 32 F LIG 1 6.320 -1.737 -3.377 0.00 0.00 -0.166 F ATOM 33 F LIG 1 7.717 -0.217 -2.698 0.00 0.00 -0.166 F ATOM 34 F LIG 1 8.137 -2.321 -2.339 0.00 0.00 -0.166 F ENDBRANCH 27 31 ENDBRANCH 22 25 ENDBRANCH 8 19 BRANCH 9 35 ATOM 35 C LIG 1 -4.356 -1.322 -0.968 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -4.866 -1.984 0.158 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -5.964 -2.838 0.029 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -6.568 -3.018 -1.215 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.087 -2.334 -2.331 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -4.991 -1.478 -2.208 0.00 0.00 +0.028 A ENDBRANCH 9 35 BRANCH 1 42 ATOM 41 C LIG 1 -0.488 -3.291 0.129 0.00 0.00 +0.025 C ATOM 42 C LIG 1 -1.777 -2.730 0.722 0.00 0.00 +0.112 C ENDBRANCH 1 42 TORSDOF 6