REMARK Name = BDB011590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.901 -0.256 -1.092 0.00 0.00 +0.150 A ATOM 2 N LIG 1 0.900 -0.076 -0.127 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.292 -0.009 -0.817 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.702 0.163 -0.389 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.541 0.561 -1.566 0.00 0.00 -0.242 N ATOM 6 C LIG 1 -2.154 0.288 -2.892 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.865 -0.116 -3.108 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -0.553 -0.219 -4.062 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -2.865 0.450 -3.885 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.055 -0.164 -2.121 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.371 -0.371 -2.299 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.877 1.035 -1.283 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -4.980 0.625 -2.053 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -6.272 1.070 -1.754 0.00 0.00 +0.078 A ATOM 15 CL LIG 1 -7.599 0.526 -2.708 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 -6.479 1.935 -0.686 0.00 0.00 +0.142 A ATOM 17 F LIG 1 -7.708 2.374 -0.382 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -5.407 2.359 0.087 0.00 0.00 +0.041 A ATOM 19 C LIG 1 -4.115 1.911 -0.209 0.00 0.00 +0.026 A ENDBRANCH 5 12 BRANCH 4 20 ATOM 20 C LIG 1 -2.283 -1.094 0.263 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -2.934 -1.005 1.505 0.00 0.00 +0.045 A ATOM 22 C LIG 1 -3.490 -2.139 2.095 0.00 0.00 +0.142 A ATOM 23 F LIG 1 -4.091 -2.008 3.287 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -3.418 -3.377 1.465 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -4.097 -4.778 2.197 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.789 -3.483 0.227 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.230 -2.349 -0.372 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 31 ATOM 28 C LIG 1 6.001 -0.626 -0.443 0.00 0.00 +0.321 A ATOM 29 N LIG 1 5.446 0.549 -0.107 0.00 0.00 -0.159 NA ATOM 30 C LIG 1 4.121 0.661 -0.334 0.00 0.00 +0.231 A ATOM 31 C LIG 1 3.333 -0.358 -0.842 0.00 0.00 +0.097 A ATOM 32 C LIG 1 4.025 -1.504 -1.168 0.00 0.00 +0.133 A ATOM 33 N LIG 1 5.348 -1.672 -0.964 0.00 0.00 -0.202 NA BRANCH 28 35 ATOM 34 C LIG 1 8.029 0.322 0.225 0.00 0.00 +0.280 C ATOM 35 O LIG 1 7.347 -0.834 -0.239 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 3.494 1.853 -0.011 0.00 0.00 -0.479 OA ATOM 37 C LIG 1 4.400 2.900 0.322 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 1.134 -0.055 1.317 0.00 0.00 +0.083 C ATOM 39 C LIG 1 0.899 -1.422 1.958 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.410 1.064 2.063 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6