REMARK Name = BDB032908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.280 0.037 -1.266 0.00 0.00 +0.118 A ATOM 2 C LIG 1 -0.063 -0.214 -1.918 0.00 0.00 +0.063 A ATOM 3 C LIG 1 -0.091 -0.748 -3.220 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -1.299 -1.032 -3.857 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -2.501 -0.762 -3.212 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -2.494 -0.218 -1.926 0.00 0.00 +0.029 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.298 0.124 -1.411 0.00 0.00 +0.252 C ATOM 8 N LIG 1 1.627 -0.351 -0.166 0.00 0.00 -0.261 N ATOM 9 H LIG 1 0.936 -0.783 0.442 0.00 0.00 +0.157 HD ATOM 10 O LIG 1 2.033 0.736 -2.179 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 2.862 -0.153 0.388 0.00 0.00 +0.167 A ATOM 12 S LIG 1 3.002 -0.731 1.992 0.00 0.00 -0.028 S ATOM 13 C LIG 1 4.613 -0.189 2.010 0.00 0.00 +0.185 A ATOM 14 C LIG 1 4.951 0.385 0.808 0.00 0.00 +0.153 A ATOM 15 N LIG 1 3.933 0.395 -0.129 0.00 0.00 -0.231 NA BRANCH 13 16 ATOM 16 N LIG 1 5.450 -0.344 3.155 0.00 0.00 +0.065 N ATOM 17 O LIG 1 6.604 0.093 3.055 0.00 0.00 -0.126 OA ATOM 18 O LIG 1 4.977 -0.899 4.154 0.00 0.00 -0.126 OA ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 2 7 BRANCH 1 19 ATOM 19 S LIG 1 -1.301 0.732 0.361 0.00 0.00 +0.061 S ATOM 20 O LIG 1 -0.566 -0.185 1.213 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -0.924 2.119 0.225 0.00 0.00 -0.153 OA BRANCH 19 23 ATOM 22 C LIG 1 -3.402 -0.681 1.303 0.00 0.00 +0.131 C ATOM 23 N LIG 1 -2.930 0.661 0.881 0.00 0.00 -0.183 NA ATOM 24 C LIG 1 -3.271 1.693 1.890 0.00 0.00 +0.131 C ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 5