REMARK Name = BDB049915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.294 -0.449 0.446 0.00 0.00 +0.127 A ATOM 2 N LIG 1 -0.519 0.466 1.448 0.00 0.00 -0.340 N ATOM 3 H LIG 1 0.208 0.912 1.998 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -1.861 0.739 1.493 0.00 0.00 +0.067 A ATOM 5 C LIG 1 -2.416 -0.054 0.489 0.00 0.00 +0.101 A ATOM 6 C LIG 1 -3.806 0.002 0.281 0.00 0.00 +0.064 A ATOM 7 C LIG 1 -4.584 0.855 1.088 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -3.989 1.639 2.079 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -2.609 1.598 2.302 0.00 0.00 +0.028 A ATOM 10 N LIG 1 -1.421 -0.752 -0.164 0.00 0.00 -0.230 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -4.444 -0.833 -0.756 0.00 0.00 +0.244 C ATOM 12 O LIG 1 -4.147 -2.003 -0.950 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -5.417 -0.222 -1.504 0.00 0.00 -0.325 N ATOM 14 H LIG 1 -5.484 0.785 -1.551 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -5.746 -0.751 -2.301 0.00 0.00 +0.145 HD ENDBRANCH 6 11 BRANCH 1 17 ATOM 16 C LIG 1 1.042 -2.268 -0.639 0.00 0.00 +0.034 C ATOM 17 C LIG 1 1.085 -0.946 0.124 0.00 0.00 +0.140 C BRANCH 17 18 ATOM 18 N LIG 1 1.758 0.049 -0.734 0.00 0.00 -0.170 NA ATOM 19 H LIG 1 1.120 0.438 -1.434 0.00 0.00 +0.150 HD BRANCH 18 20 ATOM 20 S LIG 1 2.610 1.275 0.006 0.00 0.00 +0.097 S ATOM 21 O LIG 1 2.625 2.369 -0.932 0.00 0.00 -0.141 OA ATOM 22 O LIG 1 2.102 1.437 1.350 0.00 0.00 -0.141 OA BRANCH 20 23 ATOM 23 N LIG 1 4.143 0.598 0.068 0.00 0.00 -0.173 NA ATOM 24 C LIG 1 4.818 0.383 -1.224 0.00 0.00 +0.132 C ATOM 25 C LIG 1 4.404 -0.466 1.044 0.00 0.00 +0.132 C ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 5