REMARK Name = BDB020086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.211 1.530 -0.171 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.089 2.617 -0.201 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.320 2.518 -0.865 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.640 1.314 -1.519 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.764 0.216 -1.504 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.539 0.345 -0.837 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.250 3.654 -0.882 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.434 3.701 -0.123 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -5.291 4.771 -0.177 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -4.966 5.812 -0.972 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -3.821 5.855 -1.739 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.958 4.764 -1.692 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -4.811 2.543 0.796 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -5.897 2.793 1.587 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -5.127 1.403 0.108 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.815 2.189 1.661 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.501 0.537 1.216 0.00 0.00 -0.304 N ATOM 18 H LIG 1 0.915 -0.284 1.245 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.081 1.663 0.547 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.684 2.728 0.526 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 2.834 0.414 1.769 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 3.788 -3.180 -1.704 0.00 0.00 +0.047 C ATOM 23 C LIG 1 4.250 -2.030 -0.862 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.548 -1.535 -0.979 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.410 -2.108 -1.832 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.976 -0.450 -0.224 0.00 0.00 +0.039 A ATOM 27 C LIG 1 5.093 0.169 0.662 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.771 -0.289 0.795 0.00 0.00 -0.027 A ATOM 29 C LIG 1 3.364 -1.392 0.018 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 2.719 -0.239 3.127 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.718 -1.225 3.693 0.00 0.00 +0.006 C ATOM 32 C LIG 1 2.333 -1.688 3.328 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.133 -1.078 -2.204 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -2.127 -2.209 -1.268 0.00 0.00 -0.328 N ATOM 35 C LIG 1 -1.025 -3.066 -1.127 0.00 0.00 +0.126 A ATOM 36 N LIG 1 0.091 -3.014 -1.790 0.00 0.00 -0.283 NA ATOM 37 H LIG 1 0.086 -2.267 -2.481 0.00 0.00 +0.188 HD ATOM 38 C LIG 1 -1.079 -4.168 -0.110 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -2.182 -4.285 0.644 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -3.295 -3.376 0.491 0.00 0.00 +0.018 A ATOM 41 C LIG 1 -3.229 -2.403 -0.429 0.00 0.00 +0.088 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8