REMARK Name = BDB006880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.279 -0.987 0.705 0.00 0.00 +0.107 A ATOM 2 C LIG 1 2.947 -0.648 0.969 0.00 0.00 +0.052 A ATOM 3 C LIG 1 2.181 -0.153 -0.073 0.00 0.00 +0.042 A ATOM 4 N LIG 1 0.838 0.268 -0.055 0.00 0.00 -0.269 N ATOM 5 C LIG 1 0.422 0.544 -1.442 0.00 0.00 +0.124 C ATOM 6 C LIG 1 1.700 0.550 -2.319 0.00 0.00 +0.008 C ATOM 7 C LIG 1 1.517 -0.321 -3.565 0.00 0.00 +0.017 C ATOM 8 C LIG 1 2.082 1.982 -2.717 0.00 0.00 +0.017 C ATOM 9 C LIG 1 0.030 0.345 1.069 0.00 0.00 +0.234 C ATOM 10 O LIG 1 0.427 0.144 2.220 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 2.716 -0.022 -1.359 0.00 0.00 -0.019 A ATOM 12 C LIG 1 4.036 -0.371 -1.627 0.00 0.00 +0.008 A ATOM 13 C LIG 1 4.823 -0.861 -0.585 0.00 0.00 +0.029 A ENDROOT BRANCH 1 14 ATOM 14 S LIG 1 5.284 -1.647 2.014 0.00 0.00 +0.058 S ATOM 15 O LIG 1 6.439 -2.277 1.411 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 4.426 -2.359 2.932 0.00 0.00 -0.153 OA BRANCH 14 18 ATOM 17 C LIG 1 4.941 0.659 3.416 0.00 0.00 +0.127 C ATOM 18 N LIG 1 5.855 -0.269 2.771 0.00 0.00 -0.193 NA ATOM 19 H LIG 1 6.766 0.054 2.454 0.00 0.00 +0.148 HD ENDBRANCH 14 18 ENDBRANCH 1 14 BRANCH 9 20 ATOM 20 C LIG 1 -1.438 0.748 0.851 0.00 0.00 +0.181 C BRANCH 20 21 ATOM 21 N LIG 1 -2.197 -0.263 0.083 0.00 0.00 -0.286 NA ATOM 22 C LIG 1 -3.554 0.240 -0.269 0.00 0.00 +0.097 C ATOM 23 C LIG 1 -4.628 -0.884 -0.316 0.00 0.00 +0.102 C ATOM 24 N LIG 1 -4.802 -1.586 0.966 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -5.382 -1.014 1.578 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -3.513 -1.875 1.626 0.00 0.00 +0.065 C ATOM 27 C LIG 1 -3.455 -1.163 2.980 0.00 0.00 +0.025 C ATOM 28 C LIG 1 -2.260 -1.579 0.754 0.00 0.00 +0.103 C BRANCH 22 29 ATOM 29 C LIG 1 -3.507 0.961 -1.634 0.00 0.00 +0.179 C BRANCH 29 30 ATOM 30 O LIG 1 -4.754 1.614 -1.882 0.00 0.00 -0.381 OA ATOM 31 C LIG 1 -4.769 2.256 -3.151 0.00 0.00 +0.194 C ENDBRANCH 29 30 ENDBRANCH 22 29 ENDBRANCH 20 21 ENDBRANCH 9 20 TORSDOF 6