REMARK Name = BDB047942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.020 -1.003 -0.143 0.00 0.00 +0.248 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.176 0.089 0.523 0.00 0.00 +0.148 C BRANCH 2 4 ATOM 3 C LIG 1 -0.061 1.944 -1.115 0.00 0.00 +0.132 C ATOM 4 N LIG 1 -0.675 0.821 -0.421 0.00 0.00 -0.301 N ATOM 5 C LIG 1 -1.868 0.216 -0.813 0.00 0.00 +0.215 C ATOM 6 O LIG 1 -2.233 -0.859 -0.338 0.00 0.00 -0.276 OA BRANCH 5 7 ATOM 7 C LIG 1 -2.698 0.947 -1.861 0.00 0.00 +0.096 C BRANCH 7 8 ATOM 8 C LIG 1 -4.007 0.236 -2.216 0.00 0.00 +0.009 C BRANCH 8 9 ATOM 9 C LIG 1 -5.069 0.371 -1.119 0.00 0.00 +0.002 C BRANCH 9 10 ATOM 10 C LIG 1 -6.372 -0.333 -1.522 0.00 0.00 +0.014 C BRANCH 10 11 ATOM 11 C LIG 1 -7.499 -0.158 -0.485 0.00 0.00 +0.044 C BRANCH 11 12 ATOM 12 S LIG 1 -9.068 -0.719 -1.252 0.00 0.00 -0.175 S ATOM 13 H LIG 1 -9.084 0.173 -2.254 0.00 0.00 +0.102 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -7.226 -0.923 0.824 0.00 0.00 +0.024 C BRANCH 14 15 ATOM 15 C LIG 1 -8.275 -0.666 1.908 0.00 0.00 +0.066 C BRANCH 15 16 ATOM 16 S LIG 1 -7.795 -1.466 3.471 0.00 0.00 -0.178 S ATOM 17 H LIG 1 -6.636 -0.812 3.635 0.00 0.00 +0.102 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 O LIG 1 1.913 -1.604 0.798 0.00 0.00 -0.490 OA BRANCH 18 19 ATOM 19 C LIG 1 3.148 -1.052 0.982 0.00 0.00 +0.121 A ATOM 20 C LIG 1 3.988 -1.785 1.822 0.00 0.00 +0.046 A ATOM 21 C LIG 1 5.282 -1.342 2.107 0.00 0.00 +0.007 A ATOM 22 C LIG 1 5.756 -0.145 1.558 0.00 0.00 -0.042 A ATOM 23 C LIG 1 4.911 0.590 0.716 0.00 0.00 +0.007 A ATOM 24 C LIG 1 3.616 0.140 0.430 0.00 0.00 +0.046 A BRANCH 22 25 ATOM 25 C LIG 1 7.159 0.332 1.859 0.00 0.00 +0.083 C BRANCH 25 26 ATOM 26 C LIG 1 8.106 0.157 0.713 0.00 0.00 +0.058 A ATOM 27 C LIG 1 8.629 1.087 -0.103 0.00 0.00 +0.204 A ATOM 28 N LIG 1 9.484 0.601 -1.039 0.00 0.00 -0.287 N ATOM 29 H LIG 1 9.940 1.194 -1.715 0.00 0.00 +0.172 HD ATOM 30 C LIG 1 9.705 -0.750 -1.021 0.00 0.00 +0.291 A ATOM 31 O LIG 1 10.430 -1.390 -1.762 0.00 0.00 -0.260 OA ATOM 32 S LIG 1 8.745 -1.430 0.299 0.00 0.00 -0.028 S BRANCH 27 33 ATOM 33 O LIG 1 8.419 2.428 -0.119 0.00 0.00 -0.493 OA ATOM 34 H LIG 1 7.814 2.663 0.603 0.00 0.00 +0.294 HD ENDBRANCH 27 33 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 16