REMARK Name = BDB056447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.455 0.836 2.720 0.00 0.00 +0.192 A ATOM 2 N LIG 1 -0.294 0.404 2.199 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 0.523 1.301 1.610 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.159 2.620 1.522 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -1.052 2.950 2.082 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 -1.623 4.568 2.027 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 -1.880 2.095 2.687 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 1.693 0.744 1.112 0.00 0.00 -0.279 N ATOM 9 H LIG 1 1.695 -0.256 1.277 0.00 0.00 +0.155 HD BRANCH 8 10 ATOM 10 C LIG 1 2.843 1.214 0.587 0.00 0.00 +0.164 A ATOM 11 S LIG 1 3.302 2.862 0.383 0.00 0.00 -0.060 S ATOM 12 C LIG 1 4.809 2.386 -0.267 0.00 0.00 +0.077 A ATOM 13 C LIG 1 4.887 1.010 -0.293 0.00 0.00 +0.083 A ATOM 14 N LIG 1 3.765 0.363 0.190 0.00 0.00 -0.225 NA BRANCH 13 15 ATOM 15 C LIG 1 6.039 0.271 -0.783 0.00 0.00 +0.036 A ATOM 16 C LIG 1 6.495 -0.868 -0.103 0.00 0.00 +0.135 A ATOM 17 F LIG 1 5.902 -1.276 1.029 0.00 0.00 -0.205 F ATOM 18 C LIG 1 7.590 -1.594 -0.562 0.00 0.00 +0.077 A ATOM 19 C LIG 1 8.237 -1.181 -1.718 0.00 0.00 +0.126 A ATOM 20 F LIG 1 9.291 -1.873 -2.168 0.00 0.00 -0.205 F ATOM 21 C LIG 1 7.808 -0.058 -2.417 0.00 0.00 +0.039 A ATOM 22 C LIG 1 6.708 0.669 -1.952 0.00 0.00 +0.016 A ENDBRANCH 13 15 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 S LIG 1 -2.511 -0.346 3.506 0.00 0.00 -0.071 S BRANCH 23 24 ATOM 24 C LIG 1 -2.333 -1.752 2.343 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -3.014 -2.994 2.916 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -4.002 -3.007 3.635 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -2.434 -4.153 2.507 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -1.650 -4.047 1.936 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 -2.853 -1.479 0.919 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -4.311 -1.006 0.829 0.00 0.00 +0.002 C BRANCH 30 31 ATOM 31 C LIG 1 -4.817 -0.883 -0.614 0.00 0.00 +0.000 C BRANCH 31 32 ATOM 32 C LIG 1 -4.143 0.246 -1.397 0.00 0.00 -0.000 C BRANCH 32 34 ATOM 33 C LIG 1 -6.109 0.829 -2.920 0.00 0.00 +0.004 C ATOM 34 C LIG 1 -4.659 0.379 -2.832 0.00 0.00 -0.003 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 12