REMARK Name = BDB050498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.714 -0.879 1.479 0.00 0.00 +0.109 A ATOM 2 C LIG 1 0.170 0.065 0.604 0.00 0.00 +0.029 A ATOM 3 C LIG 1 -1.053 -0.196 -0.015 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.740 -1.392 0.242 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.188 -2.322 1.135 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.034 -2.066 1.759 0.00 0.00 +0.029 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 2.260 -0.531 2.273 0.00 0.00 +0.074 S ATOM 8 O LIG 1 2.192 0.839 2.740 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 2.589 -1.608 3.179 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 3.357 -0.517 1.022 0.00 0.00 -0.197 N ATOM 11 H LIG 1 3.680 0.427 0.835 0.00 0.00 +0.176 HD BRANCH 10 12 ATOM 12 C LIG 1 3.865 -1.558 0.239 0.00 0.00 +0.154 C ATOM 13 S LIG 1 3.247 -3.107 0.131 0.00 0.00 -0.017 S BRANCH 12 14 ATOM 14 N LIG 1 4.902 -1.256 -0.608 0.00 0.00 -0.296 N ATOM 15 H LIG 1 5.029 -1.947 -1.341 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 C LIG 1 8.896 2.846 -0.648 0.00 0.00 +0.044 C ATOM 17 C LIG 1 7.866 1.756 -0.611 0.00 0.00 -0.050 A ATOM 18 C LIG 1 7.575 1.013 -1.758 0.00 0.00 +0.005 A ATOM 19 C LIG 1 6.594 0.018 -1.727 0.00 0.00 +0.023 A ATOM 20 C LIG 1 5.865 -0.229 -0.560 0.00 0.00 +0.033 A ATOM 21 C LIG 1 6.168 0.499 0.592 0.00 0.00 +0.023 A ATOM 22 C LIG 1 7.152 1.494 0.562 0.00 0.00 +0.005 A ENDBRANCH 14 20 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 C LIG 1 -3.071 -1.667 -0.422 0.00 0.00 +0.052 C BRANCH 23 24 ATOM 24 C LIG 1 -4.271 -1.461 0.509 0.00 0.00 +0.110 C BRANCH 24 25 ATOM 25 N LIG 1 -4.388 -0.044 0.883 0.00 0.00 -0.190 NA ATOM 26 H LIG 1 -3.608 0.374 1.392 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 S LIG 1 -5.873 0.514 1.435 0.00 0.00 +0.058 S ATOM 28 O LIG 1 -6.549 -0.581 2.094 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 -5.613 1.768 2.106 0.00 0.00 -0.153 OA BRANCH 27 30 ATOM 30 C LIG 1 -6.708 0.882 -0.086 0.00 0.00 +0.105 A ATOM 31 C LIG 1 -6.332 2.016 -0.813 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -6.992 2.316 -2.004 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -8.023 1.491 -2.458 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.401 0.366 -1.722 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -7.746 0.059 -0.530 0.00 0.00 +0.028 A ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 10