REMARK Name = BDB061269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.067 4.431 -0.604 0.00 0.00 -0.287 OA ATOM 2 C LIG 1 -2.854 3.224 -0.593 0.00 0.00 +0.197 A ATOM 3 C LIG 1 -1.920 2.606 -1.542 0.00 0.00 +0.106 A ATOM 4 C LIG 1 -1.708 1.226 -1.475 0.00 0.00 +0.151 A ATOM 5 C LIG 1 -0.826 0.595 -2.375 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -0.178 1.393 -3.334 0.00 0.00 +0.128 A ATOM 7 C LIG 1 -0.384 2.771 -3.400 0.00 0.00 +0.092 A ATOM 8 O LIG 1 -2.343 0.440 -0.539 0.00 0.00 -0.454 OA ATOM 9 C LIG 1 -3.244 1.028 0.331 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -1.255 3.375 -2.501 0.00 0.00 +0.135 A ATOM 11 C LIG 1 -3.526 2.337 0.363 0.00 0.00 +0.098 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.878 0.090 1.270 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -3.086 -0.764 2.052 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -3.673 -1.665 2.945 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -5.058 -1.714 3.053 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -5.862 -0.881 2.284 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.274 0.019 1.392 0.00 0.00 +0.015 A BRANCH 15 18 ATOM 18 O LIG 1 -5.675 -2.576 3.909 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -4.998 -3.088 4.381 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 9 12 BRANCH 6 20 ATOM 20 O LIG 1 0.663 0.798 -4.235 0.00 0.00 -0.506 OA ATOM 21 H LIG 1 1.099 1.485 -4.766 0.00 0.00 +0.292 HD ENDBRANCH 6 20 BRANCH 10 22 ATOM 22 O LIG 1 -1.416 4.729 -2.619 0.00 0.00 -0.506 OA ATOM 23 H LIG 1 -2.054 5.025 -1.930 0.00 0.00 +0.292 HD ENDBRANCH 10 22 BRANCH 5 24 ATOM 24 C LIG 1 -0.564 -0.897 -2.309 0.00 0.00 +0.127 C BRANCH 24 25 ATOM 25 N LIG 1 0.687 -1.231 -1.614 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 0.609 -1.022 -0.157 0.00 0.00 +0.100 C ATOM 27 C LIG 1 1.697 -1.776 0.654 0.00 0.00 +0.100 C ATOM 28 N LIG 1 2.915 -2.138 -0.098 0.00 0.00 -0.296 NA ATOM 29 C LIG 1 2.511 -2.937 -1.280 0.00 0.00 +0.100 C ATOM 30 C LIG 1 1.129 -2.600 -1.908 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 3.676 -0.947 -0.526 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 C LIG 1 4.231 -0.138 0.632 0.00 0.00 -0.033 A ATOM 33 C LIG 1 3.868 1.209 0.796 0.00 0.00 +0.008 A ATOM 34 C LIG 1 4.382 1.952 1.860 0.00 0.00 +0.038 A ATOM 35 C LIG 1 5.259 1.352 2.756 0.00 0.00 +0.123 A ATOM 36 F LIG 1 5.750 2.067 3.776 0.00 0.00 -0.205 F ATOM 37 C LIG 1 5.633 0.021 2.610 0.00 0.00 +0.038 A ATOM 38 C LIG 1 5.120 -0.724 1.548 0.00 0.00 +0.008 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 8