REMARK Name = BDB016575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.524 1.036 -1.716 0.00 0.00 -0.337 N ATOM 2 H LIG 1 1.801 1.448 -2.609 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.625 0.795 -0.891 0.00 0.00 +0.071 A ATOM 4 C LIG 1 3.885 1.185 -1.145 0.00 0.00 +0.129 A ATOM 5 CL LIG 1 4.261 2.050 -2.605 0.00 0.00 -0.076 Cl ATOM 6 C LIG 1 5.024 0.903 -0.225 0.00 0.00 +0.287 A ATOM 7 O LIG 1 6.172 1.243 -0.511 0.00 0.00 -0.265 OA ATOM 8 N LIG 1 4.692 0.244 0.952 0.00 0.00 -0.231 N ATOM 9 C LIG 1 5.724 -0.107 1.911 0.00 0.00 +0.176 C ATOM 10 N LIG 1 3.429 -0.193 1.252 0.00 0.00 -0.175 NA ATOM 11 C LIG 1 2.492 0.069 0.399 0.00 0.00 +0.157 A ENDBRANCH 1 3 BRANCH 1 14 ATOM 12 N LIG 1 -1.649 -0.161 -0.098 0.00 0.00 -0.298 NA ATOM 13 C LIG 1 -0.705 0.877 -0.567 0.00 0.00 +0.106 C ATOM 14 C LIG 1 0.197 0.425 -1.744 0.00 0.00 +0.084 C ATOM 15 C LIG 1 0.261 -1.094 -1.893 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -1.143 -1.700 -1.970 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -2.220 -0.886 -1.237 0.00 0.00 +0.084 C BRANCH 12 18 ATOM 18 C LIG 1 -2.678 0.452 0.770 0.00 0.00 +0.112 C BRANCH 18 19 ATOM 19 C LIG 1 -3.606 -0.553 1.484 0.00 0.00 +0.174 C BRANCH 19 21 ATOM 20 C LIG 1 -5.807 -0.008 0.763 0.00 0.00 +0.194 C ATOM 21 O LIG 1 -4.731 -0.933 0.685 0.00 0.00 -0.382 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 14 TORSDOF 5