REMARK Name = BDB006128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.389 1.813 0.740 0.00 0.00 -0.258 N ATOM 2 C LIG 1 -0.831 1.585 1.367 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.618 1.045 0.373 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.971 0.492 0.088 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.872 0.233 -1.381 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.575 0.470 -1.897 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.132 0.259 -3.014 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.838 1.009 -0.774 0.00 0.00 +0.153 A ATOM 9 N LIG 1 0.392 1.472 -0.587 0.00 0.00 -0.165 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.034 -0.011 -2.171 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.271 0.608 -3.421 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.399 1.678 -4.027 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.423 0.263 -4.161 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.363 -0.633 -3.661 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.158 -1.197 -2.413 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.318 -2.294 -1.770 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.013 -0.891 -1.676 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.099 -0.741 0.975 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -4.062 -0.799 2.014 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -5.032 0.324 2.276 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.148 -1.952 2.818 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.302 -3.036 2.602 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.425 -4.431 3.601 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.363 -2.999 1.580 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.265 -1.865 0.772 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 2 26 ATOM 26 C LIG 1 -1.178 1.848 2.807 0.00 0.00 +0.032 C ATOM 27 C LIG 1 -1.242 3.341 3.126 0.00 0.00 +0.014 C ATOM 28 C LIG 1 -0.299 1.079 3.790 0.00 0.00 +0.014 C ENDBRANCH 2 26 BRANCH 1 29 ATOM 29 C LIG 1 1.634 2.333 1.277 0.00 0.00 +0.239 C BRANCH 29 32 ATOM 30 N LIG 1 3.073 0.655 0.247 0.00 0.00 -0.311 N ATOM 31 H LIG 1 2.405 0.771 -0.520 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 2.658 1.229 1.437 0.00 0.00 +0.235 C ATOM 33 O LIG 1 3.100 0.906 2.537 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 8.792 -1.963 -1.159 0.00 0.00 +0.109 C ATOM 35 C LIG 1 7.608 -1.447 -1.937 0.00 0.00 +0.212 C ATOM 36 N LIG 1 6.468 -1.127 -1.212 0.00 0.00 -0.302 N ATOM 37 C LIG 1 6.389 -1.162 0.248 0.00 0.00 +0.109 C ATOM 38 C LIG 1 5.328 -0.211 0.784 0.00 0.00 +0.041 C ATOM 39 C LIG 1 3.934 -0.526 0.217 0.00 0.00 +0.076 C ATOM 40 C LIG 1 4.003 -1.115 -1.202 0.00 0.00 +0.041 C ATOM 41 C LIG 1 5.272 -0.698 -1.935 0.00 0.00 +0.109 C ATOM 42 O LIG 1 7.678 -1.321 -3.160 0.00 0.00 -0.276 OA ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 6