REMARK Name = BDB011948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.715 0.197 -0.230 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.700 0.065 -0.745 0.00 0.00 +0.242 C ATOM 3 O LIG 1 1.082 0.858 -1.619 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.529 -0.927 -0.223 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.220 -1.913 0.810 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.067 -2.345 1.253 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.121 -3.343 2.265 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.009 -3.877 2.878 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.251 -3.435 2.488 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.348 -1.950 0.707 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -2.513 -1.975 1.510 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -2.526 -1.953 2.739 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.345 -2.479 1.477 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.368 -1.147 -0.503 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -3.832 -2.080 0.833 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -4.889 -1.278 1.274 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -6.144 -1.380 0.668 0.00 0.00 +0.019 A ATOM 18 C LIG 1 -6.349 -2.299 -0.367 0.00 0.00 +0.052 A ATOM 19 C LIG 1 -5.296 -3.121 -0.790 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -4.039 -3.018 -0.187 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 -7.635 -2.402 -0.993 0.00 0.00 +0.099 C ATOM 22 N LIG 1 -8.671 -2.488 -1.508 0.00 0.00 -0.191 NA ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 24 ATOM 23 C LIG 1 -2.549 1.838 -0.566 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -1.350 1.299 -0.962 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -0.741 1.809 -1.598 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -3.235 1.308 0.308 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -3.023 3.081 -1.363 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -1.977 4.193 -1.359 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -5.214 4.072 -1.736 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -4.264 3.595 -0.743 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -4.687 2.830 -0.207 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 4 32 ATOM 32 C LIG 1 2.841 -1.006 -0.887 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 4.003 -0.094 -0.466 0.00 0.00 +0.020 A ATOM 34 C LIG 1 4.029 0.843 0.629 0.00 0.00 -0.010 A ATOM 35 C LIG 1 5.210 1.617 0.824 0.00 0.00 -0.016 A ATOM 36 C LIG 1 5.308 2.558 1.863 0.00 0.00 +0.023 A ATOM 37 C LIG 1 4.255 2.760 2.744 0.00 0.00 +0.018 A ATOM 38 C LIG 1 3.094 2.025 2.603 0.00 0.00 +0.016 A ATOM 39 BR LIG 1 4.410 4.028 4.134 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 6.314 1.457 -0.015 0.00 0.00 +0.012 A ATOM 41 C LIG 1 6.298 0.540 -1.057 0.00 0.00 +0.046 A ATOM 42 C LIG 1 2.990 1.088 1.567 0.00 0.00 +0.010 A ATOM 43 C LIG 1 5.162 -0.230 -1.289 0.00 0.00 +0.125 A BRANCH 43 44 ATOM 44 O LIG 1 5.082 -1.168 -2.293 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 6.147 -1.228 -3.235 0.00 0.00 +0.277 C ENDBRANCH 43 44 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 8