REMARK Name = BDB040324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.999 -0.512 0.255 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -1.971 0.357 0.768 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.314 -0.023 0.975 0.00 0.00 -0.037 A ATOM 4 C LIG 1 -3.638 -1.364 0.692 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -2.695 -2.290 0.235 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -1.391 -1.829 -0.010 0.00 0.00 +0.046 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.714 0.911 -1.184 0.00 0.00 -0.032 A ATOM 8 C LIG 1 4.323 2.200 -0.746 0.00 0.00 +0.017 A ATOM 9 C LIG 1 3.024 2.457 -0.261 0.00 0.00 +0.061 A ATOM 10 C LIG 1 2.131 1.389 -0.232 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.702 1.349 0.207 0.00 0.00 +0.150 C ATOM 12 N LIG 1 0.318 -0.044 -0.009 0.00 0.00 -0.263 N ATOM 13 C LIG 1 1.383 -0.791 -0.520 0.00 0.00 +0.251 C ATOM 14 O LIG 1 1.461 -1.965 -0.836 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 2.523 0.124 -0.654 0.00 0.00 +0.043 A ATOM 16 C LIG 1 3.796 -0.146 -1.123 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 2.612 3.835 0.185 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.769 4.429 -0.701 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.661 4.690 0.341 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.960 3.822 1.380 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 6.120 0.664 -1.681 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.970 0.188 -0.594 0.00 0.00 -0.312 NA ATOM 23 H LIG 1 6.984 0.878 0.155 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 8.331 -0.068 -1.062 0.00 0.00 +0.081 C BRANCH 24 26 ATOM 25 C LIG 1 10.631 -0.795 -0.337 0.00 0.00 +0.005 C ATOM 26 C LIG 1 9.204 -0.514 0.111 0.00 0.00 +0.012 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 3 27 ATOM 27 C LIG 1 -4.425 1.054 1.434 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -5.523 0.530 2.430 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -5.432 1.871 3.177 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -4.018 2.034 2.595 0.00 0.00 +0.012 C BRANCH 27 31 ATOM 31 C LIG 1 -5.046 1.732 0.185 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 C LIG 1 -4.030 2.413 -0.672 0.00 0.00 +0.134 A ATOM 33 N LIG 1 -3.614 1.982 -1.906 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -4.080 0.841 -2.648 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -2.635 2.842 -2.298 0.00 0.00 +0.224 A ATOM 36 N LIG 1 -2.456 3.754 -1.373 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -3.341 3.493 -0.355 0.00 0.00 -0.135 NA ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 3 27 BRANCH 5 38 ATOM 38 N LIG 1 -3.014 -3.604 -0.127 0.00 0.00 -0.341 N ATOM 39 H LIG 1 -2.178 -4.185 -0.173 0.00 0.00 +0.146 HD BRANCH 38 40 ATOM 40 C LIG 1 -4.171 -4.294 0.447 0.00 0.00 +0.064 C ATOM 41 C LIG 1 -3.803 -5.757 0.705 0.00 0.00 +0.027 C ATOM 42 C LIG 1 -5.342 -4.219 -0.531 0.00 0.00 +0.027 C ENDBRANCH 38 40 ENDBRANCH 5 38 TORSDOF 11