REMARK Name = BDB028842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.587 0.240 0.392 0.00 0.00 +0.098 A ATOM 2 N LIG 1 0.436 -0.858 -0.381 0.00 0.00 -0.249 NA ATOM 3 C LIG 1 1.557 -1.456 -0.837 0.00 0.00 +0.112 A ATOM 4 C LIG 1 2.834 -1.006 -0.561 0.00 0.00 +0.031 A ATOM 5 C LIG 1 2.980 0.132 0.235 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.831 0.764 0.718 0.00 0.00 +0.046 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.300 0.652 0.557 0.00 0.00 +0.204 A ATOM 8 N LIG 1 5.459 0.106 0.144 0.00 0.00 -0.133 NA ATOM 9 N LIG 1 6.333 0.954 0.707 0.00 0.00 -0.176 N ATOM 10 H LIG 1 7.338 0.846 0.605 0.00 0.00 +0.214 HD ATOM 11 N LIG 1 5.805 1.958 1.415 0.00 0.00 -0.049 NA ATOM 12 N LIG 1 4.496 1.775 1.327 0.00 0.00 -0.108 NA ENDBRANCH 5 7 BRANCH 1 13 ATOM 13 S LIG 1 -0.873 1.057 1.010 0.00 0.00 -0.093 S BRANCH 13 20 ATOM 14 O LIG 1 -6.030 -0.721 -0.990 0.00 0.00 -0.275 OA ATOM 15 C LIG 1 -4.894 -0.452 -0.612 0.00 0.00 +0.219 C ATOM 16 N LIG 1 -4.650 -0.057 0.679 0.00 0.00 -0.255 N ATOM 17 H LIG 1 -5.458 -0.003 1.284 0.00 0.00 +0.158 HD ATOM 18 C LIG 1 -3.430 0.083 1.303 0.00 0.00 +0.233 C ATOM 19 O LIG 1 -3.395 0.238 2.523 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -2.195 -0.067 0.414 0.00 0.00 +0.139 C ATOM 21 C LIG 1 -2.546 0.280 -1.033 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -3.687 -0.609 -1.503 0.00 0.00 +0.098 C ENDBRANCH 13 20 ENDBRANCH 1 13 TORSDOF 3