REMARK Name = BDB002989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.457 -0.126 0.284 0.00 0.00 +0.052 A ATOM 2 C LIG 1 -2.143 -1.449 -0.051 0.00 0.00 +0.138 A ATOM 3 C LIG 1 -0.928 -2.047 0.345 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -0.017 -1.302 1.136 0.00 0.00 +0.008 A ATOM 5 C LIG 1 1.202 -1.922 1.506 0.00 0.00 +0.010 A ATOM 6 C LIG 1 1.509 -3.228 1.120 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.608 -3.952 0.354 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -0.373 0.022 1.512 0.00 0.00 +0.057 A ATOM 9 C LIG 1 -0.598 -3.367 -0.027 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.579 0.593 1.089 0.00 0.00 +0.043 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 -3.044 -2.200 -0.771 0.00 0.00 -0.505 OA ATOM 12 H LIG 1 -3.904 -1.744 -0.720 0.00 0.00 +0.292 HD ENDBRANCH 2 11 BRANCH 8 13 ATOM 13 N LIG 1 0.504 0.814 2.317 0.00 0.00 -0.216 N ATOM 14 H LIG 1 1.092 0.349 3.006 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 1.217 2.204 1.680 0.00 0.00 +0.072 S ATOM 16 O LIG 1 0.176 3.158 1.363 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 2.298 2.543 2.581 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 1.942 1.634 0.161 0.00 0.00 +0.109 A ATOM 19 C LIG 1 1.282 1.856 -1.051 0.00 0.00 +0.030 A ATOM 20 C LIG 1 1.845 1.389 -2.239 0.00 0.00 +0.017 A ATOM 21 C LIG 1 3.070 0.723 -2.209 0.00 0.00 +0.018 A ATOM 22 BR LIG 1 3.830 0.085 -3.818 0.00 0.00 -0.050 Br ATOM 23 C LIG 1 3.745 0.527 -1.002 0.00 0.00 +0.017 A ATOM 24 C LIG 1 3.183 0.989 0.190 0.00 0.00 +0.030 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 8 13 BRANCH 1 25 ATOM 25 S LIG 1 -3.954 0.666 -0.296 0.00 0.00 -0.110 S BRANCH 25 26 ATOM 26 C LIG 1 -3.530 0.866 -2.067 0.00 0.00 +0.194 C BRANCH 26 28 ATOM 27 O LIG 1 -1.620 1.782 -3.218 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 -2.417 1.864 -2.294 0.00 0.00 +0.315 C BRANCH 28 29 ATOM 29 O LIG 1 -2.399 2.906 -1.434 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 -3.074 2.827 -0.728 0.00 0.00 +0.295 HD ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 8