REMARK Name = BDB033639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.633 -0.670 -0.124 0.00 0.00 -0.222 N ATOM 2 C LIG 1 2.020 -0.298 1.042 0.00 0.00 +0.255 C ATOM 3 O LIG 1 2.511 0.147 2.061 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.589 -0.522 0.855 0.00 0.00 +0.051 A ATOM 5 C LIG 1 0.405 -0.981 -0.436 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -0.848 -1.279 -0.933 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.935 -1.098 -0.072 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.743 -0.634 1.247 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -0.467 -0.329 1.726 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.720 -1.053 -1.069 0.00 0.00 +0.254 C ATOM 11 O LIG 1 1.908 -1.403 -2.218 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 7.796 1.201 -0.018 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 6.683 0.693 -0.117 0.00 0.00 +0.219 C ATOM 14 N LIG 1 5.612 1.418 -0.578 0.00 0.00 -0.255 N ATOM 15 H LIG 1 5.788 2.396 -0.767 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 4.301 1.011 -0.692 0.00 0.00 +0.240 C ATOM 17 O LIG 1 3.431 1.804 -1.046 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 4.043 -0.476 -0.427 0.00 0.00 +0.171 C ATOM 19 C LIG 1 4.995 -0.992 0.648 0.00 0.00 +0.041 C ATOM 20 C LIG 1 6.430 -0.764 0.195 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 8 21 ATOM 21 N LIG 1 -2.874 -0.411 2.079 0.00 0.00 -0.216 N ATOM 22 H LIG 1 -2.807 -0.690 3.058 0.00 0.00 +0.174 HD BRANCH 21 23 ATOM 23 S LIG 1 -3.652 1.092 1.963 0.00 0.00 +0.072 S ATOM 24 O LIG 1 -4.489 1.196 3.140 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -2.671 2.107 1.647 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.724 0.867 0.568 0.00 0.00 +0.108 A ATOM 27 C LIG 1 -5.863 0.068 0.703 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -6.710 -0.108 -0.391 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -6.421 0.517 -1.606 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.289 1.325 -1.731 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.437 1.507 -0.641 0.00 0.00 +0.029 A ENDBRANCH 23 26 ENDBRANCH 21 23 ENDBRANCH 8 21 TORSDOF 4