REMARK Name = BDB003805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.192 0.852 1.108 0.00 0.00 -0.178 NA ATOM 2 H LIG 1 -0.087 1.264 2.005 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 9 ATOM 3 O LIG 1 -5.199 0.327 -0.712 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -4.043 0.057 -0.383 0.00 0.00 +0.219 C ATOM 5 N LIG 1 -3.066 0.989 -0.593 0.00 0.00 -0.255 N ATOM 6 H LIG 1 -3.572 1.846 -0.796 0.00 0.00 +0.158 HD ATOM 7 C LIG 1 -2.108 1.223 0.358 0.00 0.00 +0.238 C ATOM 8 O LIG 1 -2.192 2.163 1.146 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -0.919 0.259 0.328 0.00 0.00 +0.162 C ATOM 10 C LIG 1 -1.266 -1.096 0.930 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -2.354 -1.821 0.140 0.00 0.00 +0.011 C ATOM 12 C LIG 1 -3.734 -1.221 0.367 0.00 0.00 +0.096 C ENDBRANCH 1 9 BRANCH 1 13 ATOM 13 S LIG 1 1.190 1.938 0.287 0.00 0.00 +0.059 S ATOM 14 O LIG 1 0.460 2.453 -0.849 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 1.786 2.795 1.285 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 C LIG 1 2.464 0.853 -0.300 0.00 0.00 +0.107 A ATOM 17 C LIG 1 3.311 0.241 0.628 0.00 0.00 +0.048 A ATOM 18 C LIG 1 4.310 -0.612 0.170 0.00 0.00 +0.043 A ATOM 19 CL LIG 1 5.356 -1.384 1.297 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 4.470 -0.849 -1.197 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.625 -0.227 -2.118 0.00 0.00 +0.003 A ATOM 22 C LIG 1 2.618 0.629 -1.672 0.00 0.00 +0.028 A ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 3