REMARK Name = BDB040042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.778 -0.946 -0.519 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.361 -1.826 0.510 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.001 -2.095 0.751 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.072 -1.460 -0.067 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.420 -1.538 -0.055 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.820 -0.655 -1.143 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.295 -0.081 -1.765 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.382 0.703 -2.692 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.484 -0.600 -1.077 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.816 -0.324 -1.327 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.184 -0.447 -1.490 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.214 -1.063 -0.754 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.590 -0.891 -1.044 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.897 -0.057 -2.132 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.899 0.563 -2.881 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.556 0.368 -2.561 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.736 -1.584 -0.155 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -6.988 -2.156 -0.871 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.894 -3.389 -0.109 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.524 -3.069 0.234 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.085 -0.747 1.085 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -4.967 -0.693 1.874 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.575 0.620 0.738 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -5.901 1.796 0.947 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -4.612 1.988 1.556 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -6.695 2.781 0.445 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.795 2.256 -0.039 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.723 0.898 0.149 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.560 -3.018 1.854 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.816 -2.373 2.795 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.582 -3.615 2.523 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.770 -4.028 1.393 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.256 -0.684 -0.747 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 7.045 1.625 -0.087 0.00 0.00 +0.091 C ATOM 35 C LIG 1 7.334 0.123 0.190 0.00 0.00 +0.120 C ATOM 36 N LIG 1 5.901 -0.121 0.451 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 5.654 1.336 0.540 0.00 0.00 +0.120 C BRANCH 34 39 ATOM 38 C LIG 1 7.422 4.019 0.619 0.00 0.00 +0.007 C ATOM 39 C LIG 1 7.935 2.589 0.702 0.00 0.00 +0.034 C ENDBRANCH 34 39 BRANCH 34 40 ATOM 40 O LIG 1 7.033 2.000 -1.490 0.00 0.00 -0.386 OA ATOM 41 H LIG 1 7.959 1.929 -1.781 0.00 0.00 +0.210 HD ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 9