REMARK Name = BDB040035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.652 -0.668 -0.069 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.139 -0.632 1.251 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.770 -0.432 1.511 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.932 -0.261 0.412 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.543 -0.027 0.362 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.825 0.086 -1.064 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.339 -0.072 -1.824 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.523 -0.048 -3.028 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.442 -0.292 -0.880 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.782 -0.494 -1.153 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.137 0.317 -1.564 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.231 0.437 -0.685 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.559 0.665 -1.123 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.753 0.758 -2.511 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.689 0.647 -3.403 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.394 0.430 -2.931 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.787 0.778 -0.084 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.543 1.629 1.203 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.842 2.267 1.046 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.827 1.903 -0.358 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.438 -0.606 0.085 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -7.362 -0.759 -0.914 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.029 -0.916 1.417 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.353 -0.842 1.762 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -9.473 -0.475 0.939 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -8.423 -1.205 3.073 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.223 -1.500 3.512 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.347 -1.328 2.471 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.235 -0.372 2.916 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.133 -1.155 3.082 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.124 -0.770 3.864 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.847 0.886 3.261 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.136 -0.882 -0.299 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 7.399 -0.000 0.042 0.00 0.00 +0.083 C ATOM 35 N LIG 1 5.948 0.234 0.202 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 5.691 1.490 -0.513 0.00 0.00 +0.085 C ATOM 37 C LIG 1 6.905 2.354 -0.201 0.00 0.00 +0.017 C ATOM 38 C LIG 1 7.952 1.391 0.343 0.00 0.00 +0.022 C BRANCH 34 39 ATOM 39 C LIG 1 8.001 -1.053 0.994 0.00 0.00 +0.178 C BRANCH 39 41 ATOM 40 C LIG 1 8.754 -2.813 -0.420 0.00 0.00 +0.194 C ATOM 41 O LIG 1 7.790 -2.392 0.535 0.00 0.00 -0.381 OA ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 9