REMARK Name = BDB037839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.513 -1.629 -0.850 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.602 -0.841 -0.537 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.522 0.458 -0.070 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.857 0.925 0.078 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.709 -0.038 -0.308 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.787 1.130 0.196 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.775 0.009 0.604 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.948 -1.110 -0.619 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.776 -1.133 -0.449 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.837 -1.613 -0.864 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.281 2.267 0.549 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.634 2.543 0.711 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.760 1.679 0.509 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -6.007 2.526 0.535 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.570 3.955 0.735 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.636 1.758 -0.705 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.082 3.872 1.157 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.447 3.143 0.788 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.948 4.022 2.622 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.874 4.147 3.775 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.648 -2.359 -0.894 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.298 -2.346 -2.281 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.037 -3.654 -2.519 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.997 -3.886 -1.491 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.407 -3.996 -0.197 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.695 -2.705 0.177 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.147 0.482 0.814 0.00 0.00 -0.303 N ATOM 28 H LIG 1 3.653 0.724 -0.029 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.901 0.010 1.868 0.00 0.00 +0.220 C ATOM 30 O LIG 1 3.393 -0.583 2.822 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 5.372 0.264 1.754 0.00 0.00 +0.049 C ATOM 32 C LIG 1 6.200 0.874 0.581 0.00 0.00 +0.028 C ATOM 33 C LIG 1 7.307 0.561 1.662 0.00 0.00 +0.034 C ATOM 34 C LIG 1 6.258 1.147 2.687 0.00 0.00 +0.028 C ATOM 35 C LIG 1 6.519 -0.791 1.859 0.00 0.00 +0.028 C BRANCH 33 36 ATOM 36 C LIG 1 8.762 0.785 1.587 0.00 0.00 +0.347 C ATOM 37 F LIG 1 8.995 2.110 1.407 0.00 0.00 -0.209 F ATOM 38 F LIG 1 9.327 0.444 2.771 0.00 0.00 -0.209 F ENDBRANCH 33 36 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 39 ATOM 39 C LIG 1 1.353 2.017 -0.905 0.00 0.00 -0.001 C ATOM 40 C LIG 1 1.460 1.579 -2.348 0.00 0.00 +0.004 C ATOM 41 C LIG 1 0.504 2.675 -1.969 0.00 0.00 +0.004 C ENDBRANCH 6 39 BRANCH 1 43 ATOM 42 C LIG 1 0.717 -4.094 -0.910 0.00 0.00 +0.025 C ATOM 43 C LIG 1 0.523 -2.811 -1.705 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 8