REMARK Name = BDB010303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.142 -0.079 -0.067 0.00 0.00 +0.062 A ATOM 2 C LIG 1 1.901 0.354 0.400 0.00 0.00 +0.039 A ATOM 3 C LIG 1 1.022 -0.588 0.925 0.00 0.00 +0.056 A ATOM 4 N LIG 1 1.330 -1.908 0.996 0.00 0.00 -0.259 NA ATOM 5 C LIG 1 2.539 -2.297 0.535 0.00 0.00 +0.112 A ATOM 6 C LIG 1 3.473 -1.430 0.000 0.00 0.00 +0.034 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 3.873 2.128 -0.684 0.00 0.00 -0.245 OA ATOM 8 C LIG 1 4.073 0.929 -0.622 0.00 0.00 +0.337 C BRANCH 8 9 ATOM 9 O LIG 1 5.217 0.387 -1.075 0.00 0.00 -0.477 OA ATOM 10 H LIG 1 5.723 1.157 -1.410 0.00 0.00 +0.295 HD ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 -0.344 -0.158 1.433 0.00 0.00 +0.140 C BRANCH 11 12 ATOM 12 N LIG 1 -1.225 0.391 0.383 0.00 0.00 -0.294 NA ATOM 13 C LIG 1 -1.613 -0.652 -0.591 0.00 0.00 +0.100 C ATOM 14 C LIG 1 -2.625 -0.129 -1.636 0.00 0.00 +0.096 C ATOM 15 N LIG 1 -3.839 0.445 -1.028 0.00 0.00 -0.314 NA ATOM 16 H LIG 1 -4.308 -0.295 -0.506 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 -3.434 1.492 -0.073 0.00 0.00 +0.096 C ATOM 18 C LIG 1 -2.433 0.983 0.988 0.00 0.00 +0.100 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 4