REMARK Name = BDB050487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.798 1.131 -1.596 0.00 0.00 -0.046 A ATOM 2 C LIG 1 -0.831 1.193 -0.195 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.225 1.772 0.512 0.00 0.00 +0.029 A ATOM 4 C LIG 1 1.322 2.286 -0.184 0.00 0.00 +0.109 A ATOM 5 C LIG 1 1.356 2.252 -1.580 0.00 0.00 +0.029 A ATOM 6 C LIG 1 0.299 1.670 -2.282 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 2.644 3.059 0.711 0.00 0.00 +0.076 S ATOM 8 O LIG 1 2.088 3.558 1.954 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 3.372 3.941 -0.173 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 3.618 1.790 1.154 0.00 0.00 -0.169 N ATOM 11 H LIG 1 3.631 1.633 2.152 0.00 0.00 +0.178 HD ATOM 12 C LIG 1 4.274 0.948 0.276 0.00 0.00 +0.319 C ATOM 13 N LIG 1 5.038 0.024 0.930 0.00 0.00 -0.295 N ATOM 14 H LIG 1 5.228 0.191 1.905 0.00 0.00 +0.151 HD ATOM 15 O LIG 1 4.175 1.020 -0.937 0.00 0.00 -0.251 OA BRANCH 13 16 ATOM 16 C LIG 1 5.930 -0.876 0.207 0.00 0.00 +0.074 C ATOM 17 C LIG 1 7.206 -0.128 -0.220 0.00 0.00 +0.022 C ATOM 18 C LIG 1 8.395 -1.071 -0.369 0.00 0.00 +0.005 C ATOM 19 C LIG 1 8.737 -1.785 0.951 0.00 0.00 -0.014 C ATOM 20 C LIG 1 9.852 -1.060 1.707 0.00 0.00 +0.007 C ATOM 21 C LIG 1 7.510 -1.965 1.863 0.00 0.00 +0.005 C ATOM 22 C LIG 1 6.229 -2.127 1.051 0.00 0.00 +0.022 C ENDBRANCH 13 16 ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 C LIG 1 -1.948 0.521 -2.358 0.00 0.00 +0.052 C BRANCH 23 24 ATOM 24 C LIG 1 -3.067 1.534 -2.611 0.00 0.00 +0.110 C BRANCH 24 25 ATOM 25 N LIG 1 -4.155 0.877 -3.347 0.00 0.00 -0.190 NA ATOM 26 H LIG 1 -3.967 0.530 -4.287 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 S LIG 1 -5.714 1.476 -3.184 0.00 0.00 +0.058 S ATOM 28 O LIG 1 -5.635 2.904 -2.975 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 -6.479 0.905 -4.271 0.00 0.00 -0.153 OA BRANCH 27 34 ATOM 30 C LIG 1 -7.107 -0.549 0.685 0.00 0.00 +0.036 A ATOM 31 C LIG 1 -7.141 -1.257 -0.539 0.00 0.00 -0.027 A ATOM 32 C LIG 1 -7.628 -2.678 -0.638 0.00 0.00 +0.046 C ATOM 33 C LIG 1 -6.707 -0.623 -1.718 0.00 0.00 +0.033 A ATOM 34 C LIG 1 -6.244 0.694 -1.682 0.00 0.00 +0.106 A ATOM 35 C LIG 1 -6.227 1.402 -0.485 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -6.652 0.777 0.691 0.00 0.00 +0.025 A BRANCH 30 39 ATOM 37 C LIG 1 -8.115 -1.707 4.141 0.00 0.00 +0.109 C ATOM 38 C LIG 1 -7.528 -0.723 3.159 0.00 0.00 +0.214 C ATOM 39 N LIG 1 -7.548 -1.202 1.861 0.00 0.00 -0.285 N ATOM 40 H LIG 1 -7.897 -2.144 1.745 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 -7.072 0.347 3.546 0.00 0.00 -0.276 OA ENDBRANCH 30 39 ENDBRANCH 27 34 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9