REMARK Name = BDB059525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.051 0.233 0.314 0.00 0.00 +0.129 A ATOM 2 N LIG 1 1.172 0.340 -0.417 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 2.344 0.106 0.194 0.00 0.00 +0.192 A ATOM 4 N LIG 1 2.480 -0.213 1.482 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 1.335 -0.282 2.172 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 1.538 -0.673 3.831 0.00 0.00 -0.062 Cl ATOM 7 C LIG 1 0.087 -0.068 1.653 0.00 0.00 +0.084 A ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.149 0.509 -0.352 0.00 0.00 -0.299 N ATOM 9 H LIG 1 -0.931 0.721 -1.324 0.00 0.00 +0.154 HD BRANCH 8 12 ATOM 10 C LIG 1 -3.451 1.984 -1.264 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -3.562 0.601 -0.679 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.420 -0.094 -0.227 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -2.583 -1.384 0.302 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.848 -1.968 0.401 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -4.970 -1.274 -0.037 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.828 0.002 -0.577 0.00 0.00 +0.005 A ENDBRANCH 8 12 ENDBRANCH 1 8 BRANCH 3 17 ATOM 17 S LIG 1 3.793 0.241 -0.819 0.00 0.00 -0.075 S BRANCH 17 18 ATOM 18 C LIG 1 5.072 -0.116 0.417 0.00 0.00 +0.197 C BRANCH 18 19 ATOM 19 C LIG 1 6.424 -0.075 -0.239 0.00 0.00 +0.315 C ATOM 20 O LIG 1 6.956 -0.978 -0.866 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 7.048 1.113 -0.099 0.00 0.00 -0.480 OA ATOM 22 H LIG 1 7.881 1.003 -0.605 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 6