REMARK Name = BDB060318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.883 0.150 -0.137 0.00 0.00 +0.232 A ATOM 2 N LIG 1 1.778 -0.487 0.335 0.00 0.00 -0.193 NA ATOM 3 C LIG 1 0.781 0.232 -0.152 0.00 0.00 +0.176 A ATOM 4 N LIG 1 1.311 1.246 -0.898 0.00 0.00 -0.256 N ATOM 5 H LIG 1 0.807 1.967 -1.402 0.00 0.00 +0.191 HD ATOM 6 N LIG 1 2.653 1.201 -0.915 0.00 0.00 -0.136 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.651 0.054 0.018 0.00 0.00 +0.107 A ATOM 8 N LIG 1 -1.424 0.962 -0.634 0.00 0.00 -0.252 NA ATOM 9 C LIG 1 -2.762 0.827 -0.497 0.00 0.00 +0.111 A ATOM 10 C LIG 1 -3.366 -0.167 0.256 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.553 -1.083 0.913 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -1.170 -0.974 0.795 0.00 0.00 +0.031 A ENDBRANCH 3 7 BRANCH 1 13 ATOM 13 N LIG 1 4.080 -0.337 0.176 0.00 0.00 -0.326 N ATOM 14 H LIG 1 4.837 -0.072 -0.441 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 4.102 -1.304 0.467 0.00 0.00 +0.145 HD ENDBRANCH 1 13 TORSDOF 2