REMARK Name = BDB040007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.141 0.078 -2.028 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.618 -1.226 -2.210 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.388 -1.621 -1.648 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.696 -0.672 -0.902 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.613 -0.783 -0.188 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.782 0.533 0.421 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.287 1.379 0.109 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.512 2.536 0.413 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.214 0.606 -0.726 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.419 1.010 -1.272 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.919 0.862 1.209 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.926 -0.092 1.441 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.105 0.176 2.179 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.225 1.472 2.708 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.233 2.432 2.515 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.093 2.128 1.770 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.256 -0.933 2.353 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -4.829 -2.381 2.711 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -5.854 -2.459 3.735 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.972 -1.015 3.724 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.278 -0.884 1.206 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.957 0.299 1.310 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -5.636 -1.029 -0.136 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -5.563 -0.056 -1.100 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.101 1.278 -1.062 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -4.837 -0.589 -2.122 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -4.472 -1.810 -1.811 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -4.982 -2.092 -0.568 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 0.835 -3.003 -1.869 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.200 -3.002 -2.751 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.746 -3.888 -2.356 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.350 -3.559 -0.723 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.474 0.454 -2.646 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 6.887 1.258 -0.849 0.00 0.00 +0.133 C ATOM 35 C LIG 1 5.949 0.049 -0.729 0.00 0.00 +0.116 C ATOM 36 N LIG 1 5.584 -0.345 -2.103 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 6.829 -0.105 -2.852 0.00 0.00 +0.087 C ATOM 38 C LIG 1 7.443 1.162 -2.270 0.00 0.00 +0.048 C BRANCH 34 40 ATOM 39 C LIG 1 7.561 1.505 1.411 0.00 0.00 +0.194 C ATOM 40 O LIG 1 7.969 1.222 0.080 0.00 0.00 -0.378 OA ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 8