REMARK Name = BDB017336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.273 0.866 0.871 0.00 0.00 +0.221 A ATOM 2 N LIG 1 0.395 1.888 0.967 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 0.629 2.872 1.863 0.00 0.00 +0.143 A ATOM 4 C LIG 1 1.782 2.866 2.642 0.00 0.00 +0.099 A ATOM 5 CL LIG 1 2.149 4.088 3.798 0.00 0.00 -0.078 Cl ATOM 6 C LIG 1 2.631 1.804 2.469 0.00 0.00 +0.137 A ATOM 7 N LIG 1 2.394 0.800 1.609 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 0.957 -0.159 -0.027 0.00 0.00 -0.281 N ATOM 9 H LIG 1 0.068 0.043 -0.481 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 N LIG 1 2.989 -2.997 -0.459 0.00 0.00 -0.267 N ATOM 11 N LIG 1 1.987 -3.350 -1.290 0.00 0.00 -0.178 NA ATOM 12 C LIG 1 1.150 -2.308 -1.218 0.00 0.00 +0.157 A ATOM 13 C LIG 1 1.596 -1.312 -0.321 0.00 0.00 +0.071 A ATOM 14 C LIG 1 2.788 -1.795 0.157 0.00 0.00 +0.131 A BRANCH 10 15 ATOM 15 C LIG 1 4.090 -3.913 -0.238 0.00 0.00 +0.174 C BRANCH 15 17 ATOM 16 C LIG 1 5.214 -3.235 -2.440 0.00 0.00 +0.039 C ATOM 17 C LIG 1 5.391 -3.539 -0.959 0.00 0.00 +0.133 C BRANCH 17 18 ATOM 18 O LIG 1 6.036 -2.423 -0.341 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.246 -2.661 0.578 0.00 0.00 +0.210 HD ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 10 15 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 20 ATOM 20 N LIG 1 -0.259 3.952 1.988 0.00 0.00 -0.325 N ATOM 21 H LIG 1 -0.351 4.200 2.971 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -1.523 4.045 1.274 0.00 0.00 +0.072 C ATOM 23 C LIG 1 -2.488 2.889 1.498 0.00 0.00 +0.027 C ATOM 24 C LIG 1 -3.430 2.987 0.297 0.00 0.00 +0.013 C ATOM 25 C LIG 1 -2.531 3.438 -0.864 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -2.080 2.137 -1.527 0.00 0.00 +0.113 C ATOM 27 N LIG 1 -2.945 1.097 -0.998 0.00 0.00 -0.285 N ATOM 28 C LIG 1 -2.596 -0.221 -1.157 0.00 0.00 +0.302 C ATOM 29 N LIG 1 -3.478 -1.127 -0.626 0.00 0.00 -0.296 N ATOM 30 H LIG 1 -4.441 -0.827 -0.591 0.00 0.00 +0.151 HD ATOM 31 O LIG 1 -1.546 -0.550 -1.705 0.00 0.00 -0.253 OA ATOM 32 C LIG 1 -3.985 1.644 -0.146 0.00 0.00 +0.113 C ATOM 33 C LIG 1 -1.380 4.229 -0.239 0.00 0.00 +0.027 C BRANCH 29 34 ATOM 34 C LIG 1 -3.242 -2.535 -0.715 0.00 0.00 +0.075 C ATOM 35 C LIG 1 -3.876 -3.479 0.269 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -2.397 -3.231 0.316 0.00 0.00 +0.024 C ENDBRANCH 29 34 ENDBRANCH 20 22 ENDBRANCH 3 20 TORSDOF 8