REMARK Name = BDB058528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.200 5.041 -0.858 0.00 0.00 +0.134 C ATOM 2 C LIG 1 -2.821 3.647 -0.958 0.00 0.00 +0.116 C ATOM 3 N LIG 1 -1.897 2.769 -0.226 0.00 0.00 -0.293 NA ATOM 4 C LIG 1 -0.557 3.417 -0.237 0.00 0.00 +0.077 C ATOM 5 C LIG 1 0.575 2.533 -0.792 0.00 0.00 +0.127 C ATOM 6 N LIG 1 0.581 1.213 -0.156 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -0.747 0.536 -0.121 0.00 0.00 +0.176 C ATOM 8 C LIG 1 1.428 1.089 0.962 0.00 0.00 +0.237 C ATOM 9 O LIG 1 1.782 2.071 1.617 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -1.867 1.402 -0.771 0.00 0.00 +0.116 C ATOM 11 C LIG 1 -0.720 4.721 -1.012 0.00 0.00 +0.053 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.758 -0.859 -0.789 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -1.922 -1.576 -0.621 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -2.663 -1.224 -0.025 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 0.202 -1.334 -1.396 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -2.085 -2.919 -1.165 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -3.548 -3.216 -1.350 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -4.217 -4.088 -0.483 0.00 0.00 +0.125 A ATOM 19 C LIG 1 -5.566 -4.380 -0.682 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -6.266 -3.791 -1.737 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -5.615 -2.908 -2.594 0.00 0.00 +0.001 A ATOM 22 O LIG 1 -3.618 -4.725 0.570 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 -2.329 -4.229 0.935 0.00 0.00 +0.231 C ATOM 24 C LIG 1 -4.263 -2.617 -2.399 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -1.437 -3.973 -0.268 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 1 26 ATOM 26 O LIG 1 -2.691 5.871 -1.905 0.00 0.00 -0.376 OA BRANCH 26 28 ATOM 27 C LIG 1 -3.213 7.967 -0.782 0.00 0.00 +0.034 C ATOM 28 C LIG 1 -2.335 7.247 -1.790 0.00 0.00 +0.157 C ENDBRANCH 26 28 ENDBRANCH 1 26 BRANCH 8 29 ATOM 29 C LIG 1 1.820 -0.358 1.362 0.00 0.00 +0.162 C BRANCH 29 30 ATOM 30 C LIG 1 2.619 -0.483 2.689 0.00 0.00 +0.019 C ATOM 31 C LIG 1 2.562 -1.929 3.227 0.00 0.00 +0.011 C ATOM 32 C LIG 1 3.216 -2.040 4.604 0.00 0.00 +0.076 C ATOM 33 C LIG 1 4.637 -1.505 4.596 0.00 0.00 +0.249 C ATOM 34 F LIG 1 5.134 -1.531 5.858 0.00 0.00 -0.206 F ATOM 35 F LIG 1 5.417 -2.337 3.859 0.00 0.00 -0.206 F ATOM 36 C LIG 1 4.728 -0.095 4.041 0.00 0.00 +0.076 C ATOM 37 C LIG 1 4.078 -0.002 2.660 0.00 0.00 +0.011 C ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 N LIG 1 2.329 -1.101 0.211 0.00 0.00 -0.302 N ATOM 39 H LIG 1 1.620 -1.535 -0.372 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 3.430 -0.717 -0.526 0.00 0.00 +0.230 C ATOM 41 O LIG 1 4.157 0.222 -0.206 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 3.660 -1.476 -1.857 0.00 0.00 +0.137 C ATOM 43 C LIG 1 3.322 -0.533 -3.011 0.00 0.00 +0.034 C BRANCH 42 44 ATOM 44 N LIG 1 2.855 -2.706 -2.025 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 1.855 -2.503 -1.975 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 3.260 -3.790 -1.151 0.00 0.00 +0.101 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 29 38 ENDBRANCH 8 29 TORSDOF 9