REMARK Name = BDB026208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.116 -0.727 -0.766 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.328 0.586 -0.476 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.685 0.911 -0.574 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.632 -0.054 -0.957 0.00 0.00 +0.022 A ATOM 5 C LIG 1 2.171 -1.349 -1.235 0.00 0.00 +0.133 A ATOM 6 F LIG 1 3.039 -2.305 -1.601 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.823 -1.688 -1.147 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -3.705 -3.056 1.704 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.288 -2.392 0.387 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.596 -3.161 -0.852 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -3.669 -4.611 -0.691 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.660 -2.825 -1.952 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.154 -1.366 -1.938 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -1.498 -1.009 -0.655 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -1.804 -1.933 0.466 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 4.059 0.288 -1.057 0.00 0.00 +0.021 A ATOM 17 C LIG 1 4.510 1.293 -1.929 0.00 0.00 +0.134 A ATOM 18 F LIG 1 3.636 1.957 -2.700 0.00 0.00 -0.205 F ATOM 19 C LIG 1 5.858 1.623 -2.033 0.00 0.00 +0.078 A ATOM 20 C LIG 1 6.788 0.945 -1.256 0.00 0.00 +0.138 A ATOM 21 F LIG 1 8.076 1.302 -1.355 0.00 0.00 -0.205 F ATOM 22 C LIG 1 6.380 -0.056 -0.373 0.00 0.00 +0.072 A ATOM 23 C LIG 1 5.019 -0.387 -0.281 0.00 0.00 +0.027 A BRANCH 22 24 ATOM 24 C LIG 1 7.389 -0.774 0.437 0.00 0.00 +0.244 C ATOM 25 O LIG 1 8.506 -1.032 0.015 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 7.014 -1.135 1.703 0.00 0.00 -0.325 N ATOM 27 H LIG 1 6.214 -0.728 2.168 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 7.748 -1.516 2.287 0.00 0.00 +0.145 HD ENDBRANCH 22 24 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -0.681 1.499 -0.101 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -1.604 1.066 -0.122 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.543 2.829 0.214 0.00 0.00 +0.249 C ATOM 32 O LIG 1 0.482 3.494 0.239 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.819 3.523 0.507 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -2.651 3.163 1.582 0.00 0.00 +0.070 A ATOM 35 C LIG 1 -3.849 3.878 1.767 0.00 0.00 +0.051 A ATOM 36 C LIG 1 -4.179 4.932 0.920 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -5.321 5.601 1.119 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -3.340 5.304 -0.122 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -2.154 4.601 -0.329 0.00 0.00 +0.016 A BRANCH 34 40 ATOM 40 C LIG 1 -2.298 2.043 2.522 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -2.548 0.823 1.973 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.996 2.035 2.907 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.019 2.073 3.679 0.00 0.00 -0.166 F ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6