REMARK Name = BDB003806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.631 1.728 -1.382 0.00 0.00 +0.132 C ATOM 2 N LIG 1 -0.129 1.594 -0.009 0.00 0.00 -0.168 NA ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.799 0.611 0.890 0.00 0.00 +0.165 C ATOM 4 C LIG 1 -2.170 1.156 1.328 0.00 0.00 +0.238 C ATOM 5 O LIG 1 -2.555 2.305 1.112 0.00 0.00 -0.274 OA ATOM 6 N LIG 1 -2.943 0.332 2.102 0.00 0.00 -0.255 N ATOM 7 H LIG 1 -3.613 0.953 2.551 0.00 0.00 +0.158 HD ATOM 8 C LIG 1 -3.752 -0.563 1.462 0.00 0.00 +0.219 C ATOM 9 O LIG 1 -4.973 -0.469 1.566 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.107 -1.698 0.708 0.00 0.00 +0.096 C ATOM 11 C LIG 1 -2.090 -1.266 -0.336 0.00 0.00 +0.011 C ATOM 12 C LIG 1 -0.782 -0.802 0.296 0.00 0.00 +0.030 C ENDBRANCH 2 3 BRANCH 2 13 ATOM 13 S LIG 1 1.450 2.080 0.334 0.00 0.00 +0.061 S ATOM 14 O LIG 1 1.603 2.146 1.772 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 1.792 3.203 -0.511 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 C LIG 1 2.414 0.696 -0.233 0.00 0.00 +0.107 A ATOM 17 C LIG 1 2.768 0.616 -1.582 0.00 0.00 +0.048 A ATOM 18 C LIG 1 3.533 -0.463 -2.018 0.00 0.00 +0.043 A ATOM 19 CL LIG 1 3.956 -0.591 -3.680 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 3.956 -1.443 -1.119 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.620 -1.344 0.233 0.00 0.00 +0.003 A ATOM 22 C LIG 1 2.852 -0.269 0.682 0.00 0.00 +0.028 A ENDBRANCH 13 16 ENDBRANCH 2 13 TORSDOF 3