REMARK Name = BDB011810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.410 -0.666 0.203 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.426 -1.681 -0.335 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.824 -2.536 -1.138 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.897 -1.611 0.095 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.369 -0.864 1.250 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.922 0.421 1.696 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.629 1.012 2.776 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.651 0.368 3.471 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -3.016 -0.905 3.103 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.137 1.220 1.091 0.00 0.00 -0.266 N ATOM 11 C LIG 1 0.790 2.260 1.805 0.00 0.00 +0.241 C ATOM 12 O LIG 1 0.785 2.350 3.031 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -2.383 -1.500 2.014 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.789 0.692 -0.101 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 3.823 -0.187 -0.075 0.00 0.00 +0.230 C ATOM 16 N LIG 1 2.696 -0.866 -0.466 0.00 0.00 -0.301 N ATOM 17 H LIG 1 2.761 -1.660 -1.099 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 3.780 0.715 0.762 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 5.129 -0.627 -0.769 0.00 0.00 +0.137 C ATOM 20 C LIG 1 6.054 -1.209 0.301 0.00 0.00 +0.034 C BRANCH 19 21 ATOM 21 N LIG 1 5.675 0.547 -1.474 0.00 0.00 -0.306 NA ATOM 22 H LIG 1 5.826 1.297 -0.795 0.00 0.00 +0.123 HD BRANCH 21 24 ATOM 23 C LIG 1 7.322 1.498 -2.994 0.00 0.00 +0.020 C ATOM 24 C LIG 1 6.908 0.269 -2.202 0.00 0.00 +0.078 C ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 25 ATOM 25 C LIG 1 -1.823 -2.524 -0.622 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 C LIG 1 -3.200 -1.960 -0.972 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -4.409 -2.644 -0.605 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -5.653 -2.019 -0.884 0.00 0.00 -0.016 A ATOM 29 C LIG 1 -6.864 -2.626 -0.509 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -6.870 -3.865 0.121 0.00 0.00 +0.018 A ATOM 31 C LIG 1 -5.678 -4.518 0.382 0.00 0.00 +0.016 A ATOM 32 BR LIG 1 -8.509 -4.669 0.609 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 -5.686 -0.789 -1.545 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -4.514 -0.169 -1.969 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -4.467 -3.917 0.022 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -3.273 -0.749 -1.706 0.00 0.00 +0.125 A BRANCH 36 37 ATOM 37 O LIG 1 -2.080 -0.217 -2.128 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -2.130 0.927 -2.972 0.00 0.00 +0.277 C ENDBRANCH 36 37 ENDBRANCH 25 26 ENDBRANCH 4 25 BRANCH 11 39 ATOM 39 C LIG 1 1.476 3.299 0.958 0.00 0.00 +0.261 C BRANCH 39 40 ATOM 40 S LIG 1 1.383 4.926 1.664 0.00 0.00 -0.025 S ATOM 41 O LIG 1 2.296 5.031 2.784 0.00 0.00 -0.174 OA ATOM 42 O LIG 1 1.506 5.858 0.552 0.00 0.00 -0.174 OA ATOM 43 C LIG 1 -0.280 5.103 2.275 0.00 0.00 +0.194 C ENDBRANCH 39 40 ENDBRANCH 11 39 TORSDOF 9