REMARK Name = BDB016538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.696 -2.339 0.135 0.00 0.00 -0.282 N ATOM 2 C LIG 1 0.460 -1.735 -0.228 0.00 0.00 +0.060 A ATOM 3 C LIG 1 0.467 -0.560 -0.982 0.00 0.00 +0.065 A ATOM 4 C LIG 1 -0.726 0.071 -1.369 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.947 -0.478 -0.983 0.00 0.00 +0.106 A ATOM 6 C LIG 1 -1.983 -1.657 -0.241 0.00 0.00 +0.030 A ATOM 7 C LIG 1 1.752 0.032 -1.382 0.00 0.00 +0.265 A ATOM 8 O LIG 1 1.747 1.056 -2.061 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 2.900 -0.619 -0.964 0.00 0.00 -0.255 N ATOM 10 C LIG 1 -0.786 -2.278 0.133 0.00 0.00 +0.028 A ATOM 11 C LIG 1 2.923 -1.806 -0.246 0.00 0.00 +0.334 A ATOM 12 O LIG 1 3.988 -2.358 0.046 0.00 0.00 -0.246 OA ENDROOT BRANCH 5 13 ATOM 13 S LIG 1 -3.465 0.294 -1.484 0.00 0.00 +0.059 S ATOM 14 O LIG 1 -4.493 -0.722 -1.487 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 -3.193 1.110 -2.647 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 N LIG 1 -3.704 1.370 -0.191 0.00 0.00 -0.184 NA ATOM 17 H LIG 1 -3.372 2.294 -0.482 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 -5.082 1.439 0.355 0.00 0.00 +0.037 C ATOM 19 C LIG 1 -5.550 0.388 1.332 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -5.222 1.765 1.826 0.00 0.00 +0.025 C ATOM 21 C LIG 1 -6.093 2.054 -0.581 0.00 0.00 +0.029 C ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 5 13 BRANCH 1 22 ATOM 22 C LIG 1 1.722 -3.589 0.896 0.00 0.00 +0.215 C BRANCH 22 24 ATOM 23 C LIG 1 1.213 -5.694 -0.670 0.00 0.00 +0.005 C ATOM 24 C LIG 1 1.442 -4.749 0.035 0.00 0.00 -0.084 C ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 9 25 ATOM 25 C LIG 1 4.181 -0.023 -1.327 0.00 0.00 +0.174 C BRANCH 25 26 ATOM 26 C LIG 1 4.671 0.846 -0.208 0.00 0.00 +0.029 A ATOM 27 S LIG 1 4.396 2.539 -0.195 0.00 0.00 -0.076 S ATOM 28 C LIG 1 5.234 2.658 1.301 0.00 0.00 +0.075 A ATOM 29 C LIG 1 5.390 3.980 1.963 0.00 0.00 +0.073 C ATOM 30 N LIG 1 5.702 1.525 1.779 0.00 0.00 -0.252 NA ATOM 31 C LIG 1 5.387 0.492 0.918 0.00 0.00 +0.124 A ENDBRANCH 25 26 ENDBRANCH 9 25 TORSDOF 7