REMARK Name = BDB046011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.600 -0.349 1.641 0.00 0.00 +0.049 A ATOM 2 C LIG 1 -1.342 0.019 1.177 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.106 -0.750 0.926 0.00 0.00 +0.248 C ATOM 4 N LIG 1 0.860 0.142 0.506 0.00 0.00 -0.289 N ATOM 5 C LIG 1 0.365 1.492 0.378 0.00 0.00 +0.144 C ATOM 6 O LIG 1 0.031 -1.952 1.061 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -1.043 1.357 0.856 0.00 0.00 -0.017 A ATOM 8 C LIG 1 -1.984 2.365 0.985 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -3.249 2.022 1.451 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -3.550 0.687 1.774 0.00 0.00 +0.014 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 -2.295 -2.800 1.764 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -2.616 -3.695 2.103 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -1.329 -2.746 1.444 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 -3.068 -1.713 2.022 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -4.161 -1.870 2.559 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.196 -0.235 0.086 0.00 0.00 +0.143 C BRANCH 16 17 ATOM 17 C LIG 1 2.352 -0.201 -1.414 0.00 0.00 -0.030 A ATOM 18 C LIG 1 1.706 -1.156 -2.213 0.00 0.00 +0.005 A ATOM 19 C LIG 1 1.835 -1.122 -3.602 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.610 -0.134 -4.206 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.256 0.821 -3.422 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.128 0.789 -2.033 0.00 0.00 +0.005 A ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 3