REMARK Name = BDB056240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.206 -0.468 0.919 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -0.755 0.292 0.071 0.00 0.00 +0.220 C ATOM 3 N LIG 1 -1.483 1.142 -0.727 0.00 0.00 -0.255 N ATOM 4 H LIG 1 -1.001 1.819 -1.307 0.00 0.00 +0.158 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.846 1.299 -0.733 0.00 0.00 +0.224 A ATOM 6 N LIG 1 -3.823 0.569 -0.135 0.00 0.00 -0.289 N ATOM 7 C LIG 1 -3.917 -0.627 0.664 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -5.388 -1.065 0.664 0.00 0.00 +0.099 C ATOM 9 S LIG 1 -6.380 0.407 0.204 0.00 0.00 -0.084 S ATOM 10 C LIG 1 -4.995 1.181 -0.442 0.00 0.00 +0.193 A ATOM 11 N LIG 1 -4.800 2.215 -1.206 0.00 0.00 -0.121 NA ATOM 12 N LIG 1 -3.430 2.280 -1.406 0.00 0.00 -0.112 NA ENDBRANCH 3 5 BRANCH 2 13 ATOM 13 C LIG 1 0.735 0.414 -0.198 0.00 0.00 +0.101 C BRANCH 13 14 ATOM 14 C LIG 1 1.543 -0.593 0.619 0.00 0.00 +0.046 C BRANCH 14 15 ATOM 15 C LIG 1 3.027 -0.470 0.355 0.00 0.00 -0.029 A ATOM 16 C LIG 1 3.663 -1.095 -0.732 0.00 0.00 +0.046 A ATOM 17 CL LIG 1 2.789 -2.073 -1.858 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 5.036 -0.941 -0.943 0.00 0.00 +0.040 A ATOM 19 C LIG 1 5.784 -0.157 -0.070 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 7.474 0.036 -0.328 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 5.174 0.476 1.010 0.00 0.00 +0.020 A ATOM 22 C LIG 1 3.803 0.322 1.220 0.00 0.00 +0.006 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 4