REMARK Name = BDB022605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.572 -0.542 0.316 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.290 0.831 0.129 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.004 1.325 0.322 0.00 0.00 +0.035 A ATOM 4 C LIG 1 2.058 0.473 0.701 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.763 -0.895 0.866 0.00 0.00 +0.012 A ATOM 6 C LIG 1 0.470 -1.396 0.681 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -3.809 -3.730 -1.657 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -3.578 -2.312 -1.115 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -4.522 -1.873 -0.062 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -5.892 -2.333 -0.188 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -3.978 -1.878 1.307 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -3.839 -3.284 1.911 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.629 -1.091 1.430 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -1.903 -0.982 0.138 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.073 -2.159 -0.726 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.434 0.970 0.905 0.00 0.00 +0.111 A ATOM 17 C LIG 1 3.729 2.201 1.450 0.00 0.00 +0.167 A ATOM 18 F LIG 1 2.796 3.061 1.876 0.00 0.00 -0.202 F ATOM 19 C LIG 1 5.059 2.506 1.569 0.00 0.00 +0.155 A ATOM 20 N LIG 1 6.051 1.677 1.188 0.00 0.00 -0.220 NA ATOM 21 C LIG 1 5.704 0.488 0.665 0.00 0.00 +0.219 A ATOM 22 N LIG 1 4.419 0.114 0.524 0.00 0.00 -0.211 NA BRANCH 21 23 ATOM 23 N LIG 1 6.708 -0.406 0.294 0.00 0.00 -0.295 N ATOM 24 C LIG 1 8.003 0.234 0.010 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.062 -0.834 -0.303 0.00 0.00 +0.179 C ATOM 26 O LIG 1 8.643 -1.698 -1.371 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 7.429 -2.373 -1.005 0.00 0.00 +0.179 C ATOM 28 C LIG 1 6.290 -1.380 -0.727 0.00 0.00 +0.136 C ENDBRANCH 21 23 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -1.387 1.618 -0.281 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.233 1.056 -0.380 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.416 2.953 -0.585 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.494 3.756 -0.559 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.768 3.391 -1.026 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.844 3.718 -0.100 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -5.042 4.093 -0.592 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.266 4.175 -2.058 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.352 4.504 -2.515 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.186 3.860 -2.845 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.335 3.927 -3.845 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.963 3.479 -2.350 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.572 3.647 1.371 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.313 2.378 1.774 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.636 4.067 2.108 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.521 4.414 1.744 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6