REMARK Name = BDB041176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.588 -1.648 -0.384 0.00 0.00 -0.325 N ATOM 2 H LIG 1 0.187 -2.126 0.417 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 4.137 -1.627 -0.915 0.00 0.00 +0.169 A ATOM 4 N LIG 1 2.894 -1.184 -0.652 0.00 0.00 -0.212 NA ATOM 5 C LIG 1 1.904 -2.093 -0.602 0.00 0.00 +0.128 A ATOM 6 C LIG 1 2.143 -3.449 -0.801 0.00 0.00 +0.036 A ATOM 7 C LIG 1 3.459 -3.791 -1.053 0.00 0.00 +0.122 A ATOM 8 N LIG 1 4.475 -2.909 -1.104 0.00 0.00 -0.235 NA BRANCH 3 10 ATOM 9 C LIG 1 5.663 -0.095 -2.134 0.00 0.00 +0.229 A ATOM 10 C LIG 1 5.194 -0.638 -0.948 0.00 0.00 +0.102 A ATOM 11 C LIG 1 5.796 -0.157 0.214 0.00 0.00 +0.062 A ATOM 12 N LIG 1 6.770 0.790 0.166 0.00 0.00 -0.239 NA ATOM 13 C LIG 1 7.141 1.233 -1.041 0.00 0.00 +0.225 A ATOM 14 N LIG 1 6.633 0.840 -2.210 0.00 0.00 -0.201 NA BRANCH 11 15 ATOM 15 C LIG 1 5.384 -0.647 1.593 0.00 0.00 +0.039 C ATOM 16 C LIG 1 6.422 -0.824 2.681 0.00 0.00 +0.010 C ATOM 17 C LIG 1 5.792 -2.029 2.051 0.00 0.00 +0.010 C ENDBRANCH 11 15 BRANCH 9 19 ATOM 18 C LIG 1 5.636 0.058 -4.482 0.00 0.00 +0.279 C ATOM 19 O LIG 1 5.074 -0.525 -3.311 0.00 0.00 -0.479 OA ENDBRANCH 9 19 ENDBRANCH 3 10 BRANCH 6 20 ATOM 20 C LIG 1 1.040 -4.461 -0.838 0.00 0.00 +0.196 C BRANCH 20 21 ATOM 21 O LIG 1 1.542 -5.790 -0.728 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 0.772 -6.383 -0.794 0.00 0.00 +0.210 HD ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 0.449 -0.202 -0.242 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 C LIG 1 -1.014 0.126 -0.042 0.00 0.00 -0.030 A ATOM 25 C LIG 1 -1.514 0.446 1.228 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -2.871 0.739 1.402 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -3.748 0.724 0.310 0.00 0.00 +0.017 A ATOM 28 C LIG 1 -3.255 0.373 -0.952 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -1.901 0.079 -1.127 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 -5.168 1.032 0.467 0.00 0.00 +0.142 A ATOM 31 N LIG 1 -5.693 2.224 0.928 0.00 0.00 -0.327 N ATOM 32 C LIG 1 -7.059 2.098 0.951 0.00 0.00 +0.120 A ATOM 33 C LIG 1 -7.339 0.842 0.448 0.00 0.00 +0.162 A ATOM 34 N LIG 1 -6.147 0.206 0.142 0.00 0.00 -0.224 NA BRANCH 33 35 ATOM 35 C LIG 1 -8.675 0.195 0.226 0.00 0.00 +0.436 C ATOM 36 F LIG 1 -8.810 -0.970 0.914 0.00 0.00 -0.164 F ATOM 37 F LIG 1 -8.901 -0.089 -1.085 0.00 0.00 -0.164 F ATOM 38 F LIG 1 -9.700 1.000 0.627 0.00 0.00 -0.164 F ENDBRANCH 33 35 BRANCH 31 39 ATOM 39 C LIG 1 -4.958 3.437 1.287 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -5.081 3.737 2.782 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -5.391 4.637 0.443 0.00 0.00 +0.030 C ENDBRANCH 31 39 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11