REMARK Name = BDB046811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.686 -2.599 0.452 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -3.340 -1.230 0.205 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -2.117 -0.631 0.531 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -2.168 0.703 0.117 0.00 0.00 +0.071 A ATOM 5 C LIG 1 -1.107 1.564 0.296 0.00 0.00 +0.052 A ATOM 6 C LIG 1 0.031 1.043 0.919 0.00 0.00 +0.050 A ATOM 7 C LIG 1 0.089 -0.305 1.331 0.00 0.00 +0.026 A ATOM 8 N LIG 1 -3.422 0.923 -0.469 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -3.861 2.159 -1.048 0.00 0.00 +0.154 C ATOM 10 C LIG 1 -1.001 -1.162 1.140 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -4.168 -0.276 -0.427 0.00 0.00 +0.330 A ATOM 12 O LIG 1 -5.299 -0.452 -0.852 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 1.175 1.866 1.104 0.00 0.00 -0.216 N ATOM 14 H LIG 1 1.036 2.783 1.528 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 2.291 1.964 -0.166 0.00 0.00 +0.072 S ATOM 16 O LIG 1 1.583 1.918 -1.427 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 3.163 3.074 0.158 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 3.230 0.473 0.028 0.00 0.00 +0.108 A ATOM 19 C LIG 1 4.208 0.403 1.025 0.00 0.00 +0.029 A ATOM 20 C LIG 1 4.953 -0.767 1.173 0.00 0.00 +0.002 A ATOM 21 C LIG 1 4.726 -1.852 0.324 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.758 -1.772 -0.679 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.008 -0.606 -0.834 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 3