REMARK Name = BDB030843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.293 -2.114 -0.053 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -1.868 -3.144 -0.761 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -3.165 -2.907 -1.155 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -3.836 -1.769 -0.895 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -3.191 -0.824 -0.205 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -1.932 -0.951 0.215 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.646 0.049 0.102 0.00 0.00 +0.052 A ATOM 8 C LIG 1 3.500 -1.084 0.930 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 4.858 -1.697 2.110 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 2.248 -1.723 0.949 0.00 0.00 +0.063 A ATOM 11 C LIG 1 1.157 -1.274 0.204 0.00 0.00 +0.010 A ATOM 12 C LIG 1 0.066 -2.163 0.461 0.00 0.00 +0.026 A ATOM 13 C LIG 1 0.506 -3.095 1.379 0.00 0.00 +0.093 A ATOM 14 C LIG 1 1.316 -0.125 -0.597 0.00 0.00 +0.012 A ATOM 15 N LIG 1 1.821 -2.830 1.652 0.00 0.00 -0.359 N ATOM 16 H LIG 1 2.410 -3.358 2.283 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 2.555 0.524 -0.635 0.00 0.00 +0.025 A BRANCH 7 20 ATOM 18 O LIG 1 5.998 -1.019 -0.957 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 6.010 0.115 -0.472 0.00 0.00 +0.220 C ATOM 20 N LIG 1 4.870 0.776 -0.017 0.00 0.00 -0.270 N ATOM 21 C LIG 1 4.921 2.026 0.745 0.00 0.00 +0.114 C ATOM 22 C LIG 1 6.121 2.891 0.402 0.00 0.00 +0.020 C ATOM 23 C LIG 1 7.376 2.046 0.503 0.00 0.00 +0.011 C ATOM 24 C LIG 1 7.302 0.912 -0.502 0.00 0.00 +0.096 C ENDBRANCH 7 20 ENDBRANCH 1 12 BRANCH 2 25 ATOM 25 C LIG 1 -1.188 -4.419 -1.096 0.00 0.00 +0.421 C ATOM 26 F LIG 1 -1.877 -5.153 -2.020 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -1.047 -5.247 -0.024 0.00 0.00 -0.166 F ATOM 28 F LIG 1 0.053 -4.260 -1.627 0.00 0.00 -0.166 F ENDBRANCH 2 25 BRANCH 5 29 ATOM 29 N LIG 1 -3.812 0.371 0.117 0.00 0.00 -0.309 N ATOM 30 H LIG 1 -3.068 1.007 0.381 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.769 0.888 -0.866 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -4.728 2.436 -0.858 0.00 0.00 +0.103 C ATOM 33 N LIG 1 -5.100 3.060 0.421 0.00 0.00 -0.314 NA ATOM 34 H LIG 1 -4.274 3.144 1.013 0.00 0.00 +0.122 HD ATOM 35 C LIG 1 -6.106 2.292 1.165 0.00 0.00 +0.081 C ATOM 36 C LIG 1 -6.998 1.438 0.270 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -6.191 0.406 -0.524 0.00 0.00 +0.025 C ENDBRANCH 29 31 ENDBRANCH 5 29 TORSDOF 5