REMARK Name = BDB025745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.636 0.831 -0.101 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.768 0.862 0.058 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.483 2.042 -0.173 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.826 3.220 -0.576 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.569 3.162 -0.731 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.248 4.251 -1.126 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.294 1.994 -0.501 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 2.183 -2.797 1.822 0.00 0.00 +0.026 C ATOM 9 C LIG 1 3.082 -1.625 1.407 0.00 0.00 +0.071 C ATOM 10 N LIG 1 3.819 -2.026 0.177 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 5.265 -1.960 0.400 0.00 0.00 +0.105 C ATOM 12 C LIG 1 3.400 -1.242 -1.016 0.00 0.00 +0.071 C ATOM 13 C LIG 1 3.837 -1.943 -2.310 0.00 0.00 +0.026 C ATOM 14 C LIG 1 1.860 -1.020 -1.082 0.00 0.00 +0.123 C ATOM 15 N LIG 1 1.313 -0.387 0.145 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.263 -0.313 1.274 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -1.581 4.460 -0.827 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -2.743 4.473 -1.603 0.00 0.00 +0.120 A ATOM 19 N LIG 1 -3.485 5.576 -1.875 0.00 0.00 -0.244 NA ATOM 20 C LIG 1 -3.056 6.746 -1.346 0.00 0.00 +0.140 A ATOM 21 C LIG 1 -1.917 6.852 -0.560 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -1.178 5.696 -0.302 0.00 0.00 +0.013 A BRANCH 20 23 ATOM 23 C LIG 1 -3.851 7.906 -1.643 0.00 0.00 +0.119 C ATOM 24 N LIG 1 -4.463 8.870 -1.857 0.00 0.00 -0.189 NA ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 25 ATOM 25 N LIG 1 -1.357 -0.358 0.450 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -0.661 -1.097 0.545 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -2.678 -0.625 0.701 0.00 0.00 +0.250 C ATOM 28 O LIG 1 -3.617 0.159 0.676 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.905 -2.046 1.088 0.00 0.00 +0.065 A ATOM 30 C LIG 1 -2.774 -3.169 0.167 0.00 0.00 +0.073 A ATOM 31 C LIG 1 -3.003 -4.419 0.618 0.00 0.00 +0.083 A ATOM 32 C LIG 1 -3.385 -4.655 2.033 0.00 0.00 +0.249 A ATOM 33 O LIG 1 -3.579 -5.787 2.456 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -3.502 -3.533 2.814 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -3.782 -3.692 3.776 0.00 0.00 +0.168 HD ATOM 36 C LIG 1 -3.276 -2.256 2.361 0.00 0.00 +0.099 A BRANCH 30 37 ATOM 37 C LIG 1 -2.427 -2.895 -1.264 0.00 0.00 +0.418 C ATOM 38 F LIG 1 -2.531 -4.006 -2.041 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.147 -2.464 -1.389 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.226 -1.957 -1.825 0.00 0.00 -0.166 F ENDBRANCH 30 37 ENDBRANCH 27 29 ENDBRANCH 2 25 TORSDOF 6