REMARK Name = BDB040316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.423 -0.987 1.267 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.919 0.028 0.440 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.359 0.772 -0.343 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.370 0.084 0.655 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.299 0.925 0.069 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.644 0.782 0.440 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -5.003 -0.205 1.389 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -4.045 -1.054 1.976 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -2.719 -0.886 1.587 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -1.494 -1.622 2.023 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.325 -1.142 0.773 0.00 0.00 -0.036 A ATOM 12 C LIG 1 1.966 -0.758 0.682 0.00 0.00 +0.027 A ATOM 13 C LIG 1 0.934 -1.393 1.391 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.289 -2.451 2.237 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.619 -2.854 2.365 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.619 -2.207 1.643 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.489 -0.371 -0.064 0.00 0.00 +0.045 C ATOM 18 C LIG 1 5.586 -1.315 -0.691 0.00 0.00 +0.090 C ATOM 19 C LIG 1 5.484 -0.529 -2.012 0.00 0.00 +0.251 C ATOM 20 F LIG 1 6.403 0.441 -2.208 0.00 0.00 -0.206 F ATOM 21 F LIG 1 5.478 -1.281 -3.135 0.00 0.00 -0.206 F ATOM 22 C LIG 1 4.106 -0.027 -1.550 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 4.944 0.843 0.786 0.00 0.00 +0.244 C ATOM 24 F LIG 1 4.033 1.844 0.584 0.00 0.00 -0.236 F BRANCH 23 27 ATOM 25 C LIG 1 5.838 3.468 -0.695 0.00 0.00 +0.151 C ATOM 26 N LIG 1 6.692 2.495 -0.067 0.00 0.00 -0.318 N ATOM 27 C LIG 1 6.332 1.341 0.580 0.00 0.00 +0.168 A ATOM 28 N LIG 1 7.428 0.762 1.035 0.00 0.00 -0.132 NA ATOM 29 N LIG 1 8.507 1.522 0.659 0.00 0.00 -0.138 NA ATOM 30 C LIG 1 8.050 2.557 -0.003 0.00 0.00 +0.224 A ENDBRANCH 23 27 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 -4.428 -2.106 2.982 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -4.085 -3.358 2.571 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -5.760 -2.149 3.253 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -3.804 -1.926 4.178 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 -5.701 1.670 -0.180 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 -5.989 1.343 -1.572 0.00 0.00 -0.312 NA ATOM 37 H LIG 1 -5.130 1.309 -2.118 0.00 0.00 +0.122 HD BRANCH 36 38 ATOM 38 C LIG 1 -6.767 0.125 -1.746 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 C LIG 1 -6.970 -0.233 -3.222 0.00 0.00 +0.048 C BRANCH 39 40 ATOM 40 C LIG 1 -7.667 0.850 -4.030 0.00 0.00 +0.214 C ATOM 41 F LIG 1 -6.775 1.821 -4.362 0.00 0.00 -0.249 F ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10