REMARK Name = BDB030931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.014 -0.531 1.467 0.00 0.00 +0.080 A ATOM 2 C LIG 1 -3.772 -0.525 0.079 0.00 0.00 +0.166 A ATOM 3 C LIG 1 -2.480 -0.804 -0.382 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -1.408 -1.010 0.484 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.252 -1.252 -0.322 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.649 -1.170 -1.642 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -1.649 -0.950 1.872 0.00 0.00 +0.013 A ATOM 8 N LIG 1 -1.998 -0.933 -1.663 0.00 0.00 -0.357 N ATOM 9 H LIG 1 -2.570 -0.847 -2.493 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -2.951 -0.722 2.348 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.121 -1.483 0.097 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.833 -2.611 -0.239 0.00 0.00 +0.099 A ATOM 13 C LIG 1 3.118 -2.638 0.251 0.00 0.00 +0.129 A ATOM 14 N LIG 1 3.661 -1.661 1.000 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 2.898 -0.598 1.254 0.00 0.00 +0.216 A ATOM 16 N LIG 1 1.626 -0.490 0.864 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 1.302 -3.732 -1.051 0.00 0.00 +0.421 C ATOM 18 F LIG 1 2.108 -4.835 -1.018 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.081 -4.178 -0.648 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.181 -3.425 -2.373 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 3.360 0.429 2.062 0.00 0.00 -0.309 N ATOM 22 H LIG 1 2.504 0.956 2.224 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 4.373 1.327 1.477 0.00 0.00 +0.087 C ATOM 24 C LIG 1 3.955 1.971 0.134 0.00 0.00 +0.103 C ATOM 25 N LIG 1 4.320 1.205 -1.061 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 4.040 1.723 -1.893 0.00 0.00 +0.123 HD ATOM 27 C LIG 1 5.749 0.866 -1.129 0.00 0.00 +0.014 C ATOM 28 C LIG 1 5.932 -0.038 -2.362 0.00 0.00 +0.027 C ATOM 29 C LIG 1 6.621 2.121 -1.325 0.00 0.00 +0.027 C ATOM 30 C LIG 1 6.183 0.083 0.126 0.00 0.00 +0.023 C ATOM 31 C LIG 1 5.789 0.742 1.450 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 33 ATOM 32 C LIG 1 -5.848 -0.308 3.155 0.00 0.00 +0.404 C ATOM 33 N LIG 1 -5.346 -0.359 1.889 0.00 0.00 -0.248 N ATOM 34 H LIG 1 -6.045 -0.303 1.161 0.00 0.00 +0.158 HD ATOM 35 O LIG 1 -5.240 -0.373 4.212 0.00 0.00 -0.226 OA BRANCH 32 37 ATOM 36 C LIG 1 -7.863 -0.096 4.328 0.00 0.00 +0.282 C ATOM 37 O LIG 1 -7.198 -0.160 3.065 0.00 0.00 -0.453 OA ENDBRANCH 32 37 ENDBRANCH 1 33 BRANCH 2 38 ATOM 38 O LIG 1 -4.799 -0.303 -0.816 0.00 0.00 -0.485 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.109 1.100 -1.036 0.00 0.00 +0.174 C ATOM 40 C LIG 1 -4.316 1.837 -2.145 0.00 0.00 +0.045 C ATOM 41 C LIG 1 -5.448 1.464 -3.119 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -6.375 1.349 -1.895 0.00 0.00 +0.045 C ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 8