REMARK Name = BDB002724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.051 2.502 1.413 0.00 0.00 -0.188 NA ATOM 2 H LIG 1 0.076 3.479 1.668 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 S LIG 1 0.471 1.387 2.544 0.00 0.00 +0.058 S ATOM 4 O LIG 1 1.197 2.133 3.547 0.00 0.00 -0.153 OA ATOM 5 O LIG 1 -0.649 0.538 2.885 0.00 0.00 -0.153 OA BRANCH 3 9 ATOM 6 C LIG 1 3.527 -1.054 0.171 0.00 0.00 +0.033 A ATOM 7 C LIG 1 2.273 -1.598 0.484 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.331 -0.859 1.206 0.00 0.00 +0.030 A ATOM 9 C LIG 1 1.645 0.437 1.615 0.00 0.00 +0.105 A ATOM 10 C LIG 1 2.894 0.988 1.323 0.00 0.00 +0.030 A ATOM 11 C LIG 1 3.829 0.242 0.598 0.00 0.00 +0.025 A BRANCH 6 14 ATOM 12 C LIG 1 6.342 -2.688 -1.738 0.00 0.00 +0.109 C ATOM 13 C LIG 1 5.690 -1.549 -0.994 0.00 0.00 +0.214 C ATOM 14 N LIG 1 4.415 -1.869 -0.563 0.00 0.00 -0.286 N ATOM 15 H LIG 1 4.077 -2.794 -0.797 0.00 0.00 +0.155 HD ATOM 16 O LIG 1 6.290 -0.496 -0.810 0.00 0.00 -0.276 OA ENDBRANCH 6 14 ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -1.043 2.116 0.407 0.00 0.00 +0.124 C BRANCH 17 18 ATOM 18 C LIG 1 -2.475 2.376 0.905 0.00 0.00 +0.118 C BRANCH 18 19 ATOM 19 N LIG 1 -3.482 1.974 -0.080 0.00 0.00 -0.341 N ATOM 20 H LIG 1 -3.447 2.553 -0.927 0.00 0.00 +0.146 HD BRANCH 19 21 ATOM 21 C LIG 1 -3.743 0.625 -0.365 0.00 0.00 +0.058 A ATOM 22 C LIG 1 -4.405 0.215 -1.548 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -4.742 -1.130 -1.792 0.00 0.00 +0.034 A ATOM 24 C LIG 1 -4.441 -2.100 -0.842 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -3.822 -1.726 0.344 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -3.492 -0.384 0.582 0.00 0.00 +0.025 A BRANCH 22 27 ATOM 27 N LIG 1 -4.746 1.185 -2.591 0.00 0.00 +0.058 N ATOM 28 O LIG 1 -5.753 0.961 -3.279 0.00 0.00 -0.126 OA ATOM 29 O LIG 1 -3.993 2.162 -2.743 0.00 0.00 -0.126 OA ENDBRANCH 22 27 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8