REMARK Name = BDB056241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.634 1.670 1.401 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -0.016 1.207 0.438 0.00 0.00 +0.220 C ATOM 3 N LIG 1 1.281 0.834 0.655 0.00 0.00 -0.255 N ATOM 4 H LIG 1 1.583 0.956 1.611 0.00 0.00 +0.158 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.162 0.380 -0.290 0.00 0.00 +0.224 A ATOM 6 N LIG 1 3.438 0.029 0.004 0.00 0.00 -0.289 N ATOM 7 C LIG 1 4.252 0.017 1.193 0.00 0.00 +0.138 C ATOM 8 C LIG 1 5.491 -0.826 0.865 0.00 0.00 +0.099 C ATOM 9 S LIG 1 5.655 -0.830 -0.968 0.00 0.00 -0.084 S ATOM 10 C LIG 1 4.024 -0.346 -1.155 0.00 0.00 +0.193 A ATOM 11 N LIG 1 3.186 -0.251 -2.144 0.00 0.00 -0.121 NA ATOM 12 N LIG 1 1.994 0.208 -1.590 0.00 0.00 -0.112 NA ENDBRANCH 3 5 BRANCH 2 13 ATOM 13 C LIG 1 -0.636 1.064 -0.942 0.00 0.00 +0.101 C BRANCH 13 14 ATOM 14 C LIG 1 -2.122 1.435 -0.984 0.00 0.00 +0.046 C BRANCH 14 15 ATOM 15 C LIG 1 -3.038 0.332 -0.487 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -3.426 -0.765 -1.286 0.00 0.00 +0.062 A ATOM 17 CL LIG 1 -2.867 -0.886 -2.925 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.271 -1.756 -0.754 0.00 0.00 +0.060 A ATOM 19 CL LIG 1 -4.790 -3.130 -1.670 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -4.728 -1.660 0.563 0.00 0.00 +0.021 A ATOM 21 C LIG 1 -4.350 -0.582 1.356 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.513 0.404 0.835 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 4