REMARK Name = BDB040954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.493 0.428 0.432 0.00 0.00 +0.083 C ATOM 2 C LIG 1 0.193 -0.707 1.225 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -0.187 -2.112 0.686 0.00 0.00 +0.242 C ATOM 4 O LIG 1 0.683 -2.982 0.553 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.551 -2.361 0.433 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.377 -1.235 0.294 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.762 -1.146 0.172 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.109 0.052 -0.378 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -3.019 0.816 -0.255 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -3.067 2.254 -0.620 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.911 0.059 0.182 0.00 0.00 +0.025 A ENDROOT BRANCH 1 17 ATOM 12 C LIG 1 1.478 2.350 -2.228 0.00 0.00 -0.012 A ATOM 13 C LIG 1 1.412 1.477 -3.312 0.00 0.00 +0.127 A ATOM 14 F LIG 1 2.004 1.800 -4.471 0.00 0.00 -0.205 F ATOM 15 C LIG 1 0.741 0.264 -3.219 0.00 0.00 +0.039 A ATOM 16 C LIG 1 0.114 -0.095 -2.024 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.141 0.765 -0.913 0.00 0.00 -0.037 A ATOM 18 C LIG 1 0.835 1.988 -1.035 0.00 0.00 +0.010 A BRANCH 12 20 ATOM 19 C LIG 1 1.282 4.774 -2.831 0.00 0.00 +0.009 C ATOM 20 C LIG 1 2.201 3.666 -2.341 0.00 0.00 +0.034 C ENDBRANCH 12 20 ENDBRANCH 1 17 BRANCH 7 21 ATOM 21 C LIG 1 -4.786 -2.001 0.667 0.00 0.00 +0.067 A ATOM 22 C LIG 1 -4.543 -2.883 1.729 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -5.574 -3.688 2.219 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -6.852 -3.604 1.667 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.107 -2.706 0.632 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -6.082 -1.897 0.139 0.00 0.00 +0.028 A ENDBRANCH 7 21 BRANCH 2 27 ATOM 27 N LIG 1 1.653 -0.603 1.286 0.00 0.00 -0.299 N ATOM 28 H LIG 1 2.171 -1.302 0.764 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.287 0.455 1.889 0.00 0.00 +0.245 C ATOM 30 O LIG 1 1.681 1.379 2.418 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 3.774 0.466 1.828 0.00 0.00 +0.037 A ATOM 32 C LIG 1 4.428 1.705 1.872 0.00 0.00 +0.025 A ATOM 33 C LIG 1 5.829 1.780 1.811 0.00 0.00 +0.056 A ATOM 34 C LIG 1 6.567 0.591 1.709 0.00 0.00 +0.012 A ATOM 35 C LIG 1 5.919 -0.646 1.681 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.526 -0.711 1.744 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 6.512 3.125 1.836 0.00 0.00 +0.417 C ATOM 38 F LIG 1 6.090 3.910 2.865 0.00 0.00 -0.166 F ATOM 39 F LIG 1 6.284 3.841 0.700 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.867 3.045 1.960 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 2 27 BRANCH 5 41 ATOM 41 C LIG 1 -1.894 -3.689 -0.093 0.00 0.00 +0.112 C ATOM 42 C LIG 1 -1.616 -3.809 -1.587 0.00 0.00 +0.025 C ENDBRANCH 5 41 TORSDOF 7