REMARK Name = BDB001813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.049 -1.851 1.276 0.00 0.00 +0.219 A ATOM 2 N LIG 1 0.035 -1.001 0.855 0.00 0.00 -0.162 N ATOM 3 C LIG 1 -1.315 -0.972 1.235 0.00 0.00 +0.283 C ATOM 4 O LIG 1 -1.703 -1.762 2.097 0.00 0.00 -0.265 OA ATOM 5 N LIG 1 0.528 -0.098 -0.031 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 1.804 -0.485 -0.140 0.00 0.00 +0.219 A ATOM 7 N LIG 1 2.156 -1.557 0.641 0.00 0.00 -0.190 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.287 -0.020 0.671 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -2.699 -0.092 -0.663 0.00 0.00 +0.053 A ATOM 10 CL LIG 1 -2.162 -1.337 -1.733 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 -3.618 0.841 -1.150 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -4.130 1.830 -0.305 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -3.734 1.883 1.032 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -2.817 0.956 1.525 0.00 0.00 +0.015 A ENDBRANCH 3 8 BRANCH 6 15 ATOM 15 C LIG 1 2.825 0.229 -1.083 0.00 0.00 +0.173 A ATOM 16 O LIG 1 2.544 1.301 -1.886 0.00 0.00 -0.460 OA ATOM 17 C LIG 1 3.688 1.622 -2.543 0.00 0.00 +0.196 A ATOM 18 C LIG 1 4.708 0.776 -2.179 0.00 0.00 +0.042 A ATOM 19 C LIG 1 4.153 -0.123 -1.237 0.00 0.00 +0.053 A ENDBRANCH 6 15 BRANCH 1 20 ATOM 20 N LIG 1 0.891 -2.820 2.197 0.00 0.00 -0.327 N ATOM 21 H LIG 1 -0.048 -3.101 2.482 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 1.592 -3.551 2.250 0.00 0.00 +0.145 HD ENDBRANCH 1 20 TORSDOF 3