REMARK Name = BDB058747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -4.331 2.580 -0.806 0.00 0.00 -0.011 S ATOM 2 C LIG 1 -2.680 2.400 -0.837 0.00 0.00 +0.180 A ATOM 3 N LIG 1 -1.841 1.378 -0.416 0.00 0.00 -0.270 N ATOM 4 C LIG 1 -0.585 1.787 -0.796 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -0.558 2.938 -1.411 0.00 0.00 -0.151 NA ATOM 6 N LIG 1 -1.855 3.351 -1.426 0.00 0.00 -0.254 N ATOM 7 H LIG 1 -2.146 4.205 -1.888 0.00 0.00 +0.191 HD ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 0.641 1.087 -0.504 0.00 0.00 +0.085 A ATOM 9 N LIG 1 0.869 0.275 0.587 0.00 0.00 -0.352 N ATOM 10 H LIG 1 0.189 0.067 1.306 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 2.146 -0.234 0.568 0.00 0.00 +0.047 A ATOM 12 C LIG 1 2.783 0.304 -0.546 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.123 -0.046 -0.797 0.00 0.00 +0.010 A ATOM 14 C LIG 1 4.774 -0.927 0.074 0.00 0.00 +0.001 A ATOM 15 C LIG 1 4.110 -1.453 1.180 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.780 -1.115 1.451 0.00 0.00 +0.026 A ATOM 17 C LIG 1 1.840 1.144 -1.196 0.00 0.00 +0.039 A ENDBRANCH 4 8 BRANCH 3 18 ATOM 18 C LIG 1 -2.241 0.112 0.071 0.00 0.00 +0.051 A ATOM 19 C LIG 1 -3.178 0.006 1.108 0.00 0.00 +0.026 A ATOM 20 C LIG 1 -3.557 -1.246 1.602 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.007 -2.406 1.063 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.082 -2.317 0.028 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.703 -1.066 -0.467 0.00 0.00 +0.026 A ENDBRANCH 3 18 TORSDOF 2