REMARK Name = BDB032568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.547 -2.018 2.189 0.00 0.00 -0.197 N ATOM 2 H LIG 1 -1.664 -3.008 1.994 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.424 -1.355 1.722 0.00 0.00 +0.181 A ATOM 4 N LIG 1 -0.266 -0.032 1.719 0.00 0.00 -0.061 NA ATOM 5 O LIG 1 0.976 0.200 1.159 0.00 0.00 -0.353 OA ATOM 6 C LIG 1 1.561 -0.986 0.831 0.00 0.00 +0.173 A ATOM 7 C LIG 1 0.708 -2.005 1.187 0.00 0.00 +0.098 A BRANCH 6 8 ATOM 8 C LIG 1 2.897 -0.924 0.253 0.00 0.00 +0.062 A ATOM 9 C LIG 1 3.297 0.085 -0.638 0.00 0.00 +0.134 A ATOM 10 C LIG 1 4.583 0.092 -1.200 0.00 0.00 +0.092 A ATOM 11 C LIG 1 5.504 -0.892 -0.850 0.00 0.00 +0.124 A ATOM 12 C LIG 1 5.124 -1.889 0.049 0.00 0.00 +0.046 A ATOM 13 C LIG 1 3.834 -1.912 0.590 0.00 0.00 +0.019 A BRANCH 9 14 ATOM 14 O LIG 1 2.393 1.030 -1.062 0.00 0.00 -0.494 OA ATOM 15 C LIG 1 2.700 2.313 -0.511 0.00 0.00 +0.277 C ENDBRANCH 9 14 BRANCH 11 16 ATOM 16 O LIG 1 6.786 -0.999 -1.312 0.00 0.00 -0.495 OA ATOM 17 C LIG 1 7.223 -0.007 -2.234 0.00 0.00 +0.277 C ENDBRANCH 11 16 ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 S LIG 1 -2.989 -1.254 2.555 0.00 0.00 +0.077 S ATOM 19 O LIG 1 -2.758 -0.296 3.617 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 -3.975 -2.303 2.735 0.00 0.00 -0.150 OA BRANCH 18 23 ATOM 21 C LIG 1 -3.849 1.722 -0.058 0.00 0.00 -0.046 A ATOM 22 C LIG 1 -3.525 1.012 1.107 0.00 0.00 +0.036 A ATOM 23 C LIG 1 -3.408 -0.383 1.071 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -3.631 -1.082 -0.116 0.00 0.00 +0.147 A ATOM 25 C LIG 1 -3.932 -0.376 -1.283 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -4.045 1.017 -1.252 0.00 0.00 +0.007 A BRANCH 21 28 ATOM 27 C LIG 1 -2.578 3.872 -0.277 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -3.934 3.227 -0.033 0.00 0.00 +0.032 C ENDBRANCH 21 28 BRANCH 24 29 ATOM 29 O LIG 1 -3.465 -2.441 -0.165 0.00 0.00 -0.493 OA ATOM 30 C LIG 1 -4.700 -3.102 -0.451 0.00 0.00 +0.277 C ENDBRANCH 24 29 ENDBRANCH 18 23 ENDBRANCH 1 18 TORSDOF 8