REMARK Name = BDB059524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.738 0.384 -0.340 0.00 0.00 +0.128 A ATOM 2 N LIG 1 1.747 -0.012 -1.131 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 2.986 0.360 -0.788 0.00 0.00 +0.191 A ATOM 4 N LIG 1 3.302 1.113 0.275 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 2.256 1.505 1.027 0.00 0.00 +0.112 A ATOM 6 BR LIG 1 2.642 2.583 2.539 0.00 0.00 -0.029 Br ATOM 7 C LIG 1 0.950 1.175 0.766 0.00 0.00 +0.079 A ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.548 0.003 -0.739 0.00 0.00 -0.299 N ATOM 9 H LIG 1 -0.469 -0.562 -1.582 0.00 0.00 +0.154 HD BRANCH 8 14 ATOM 10 C LIG 1 -5.475 -0.725 -0.298 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.071 -0.775 0.243 0.00 0.00 -0.046 A ATOM 12 C LIG 1 -2.964 -0.304 -0.504 0.00 0.00 -0.026 A ATOM 13 C LIG 1 -3.166 0.251 -1.895 0.00 0.00 +0.046 C ATOM 14 C LIG 1 -1.659 -0.395 0.042 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -1.493 -0.934 1.326 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -2.588 -1.366 2.071 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.868 -1.285 1.533 0.00 0.00 +0.004 A ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 3 18 ATOM 18 S LIG 1 4.303 -0.164 -1.848 0.00 0.00 -0.075 S BRANCH 18 19 ATOM 19 C LIG 1 5.628 -0.399 -0.629 0.00 0.00 +0.197 C BRANCH 19 20 ATOM 20 C LIG 1 6.482 0.839 -0.482 0.00 0.00 +0.315 C ATOM 21 O LIG 1 7.667 0.878 -0.789 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 5.856 1.906 0.062 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 4.905 1.742 0.256 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 TORSDOF 6