REMARK Name = BDB000122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.782 0.329 -0.337 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -4.784 1.019 -1.069 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -3.539 0.232 0.252 0.00 0.00 +0.307 C ATOM 4 N LIG 1 -2.494 0.266 -0.643 0.00 0.00 -0.275 N ATOM 5 C LIG 1 -1.107 0.157 -0.130 0.00 0.00 +0.150 C ATOM 6 C LIG 1 -0.346 0.095 -1.381 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -1.185 0.094 -2.492 0.00 0.00 +0.087 A ATOM 8 N LIG 1 -0.547 0.046 -3.655 0.00 0.00 -0.175 NA ATOM 9 N LIG 1 0.755 0.005 -3.256 0.00 0.00 -0.263 N ATOM 10 H LIG 1 1.498 -0.047 -3.949 0.00 0.00 +0.190 HD ATOM 11 C LIG 1 0.922 0.037 -1.881 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -2.607 0.161 -2.126 0.00 0.00 +0.167 C ATOM 13 O LIG 1 -3.337 0.140 1.459 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 -6.287 -0.930 1.179 0.00 0.00 -0.026 A ATOM 15 C LIG 1 -6.003 0.199 0.374 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -6.991 1.201 0.195 0.00 0.00 -0.026 A ATOM 17 C LIG 1 -8.226 1.081 0.858 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -8.492 -0.007 1.678 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -7.535 -1.004 1.830 0.00 0.00 +0.005 A BRANCH 14 21 ATOM 20 C LIG 1 -4.875 -2.375 2.723 0.00 0.00 +0.009 C ATOM 21 C LIG 1 -5.381 -2.140 1.305 0.00 0.00 +0.033 C ENDBRANCH 14 21 BRANCH 16 22 ATOM 22 C LIG 1 -6.790 2.427 -0.672 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -7.133 2.157 -2.130 0.00 0.00 +0.009 C ENDBRANCH 16 22 ENDBRANCH 1 15 BRANCH 11 24 ATOM 24 N LIG 1 2.145 0.013 -1.242 0.00 0.00 -0.266 N ATOM 25 H LIG 1 2.151 -0.001 -0.230 0.00 0.00 +0.157 HD ATOM 26 C LIG 1 3.331 -0.080 -1.953 0.00 0.00 +0.249 C ATOM 27 O LIG 1 3.405 -0.179 -3.176 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.576 -0.086 -1.137 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.679 -0.797 -1.613 0.00 0.00 +0.013 A ATOM 30 C LIG 1 6.871 -0.834 -0.877 0.00 0.00 +0.005 A ATOM 31 C LIG 1 6.994 -0.153 0.345 0.00 0.00 -0.042 A ATOM 32 C LIG 1 5.875 0.574 0.796 0.00 0.00 +0.005 A ATOM 33 C LIG 1 4.681 0.614 0.067 0.00 0.00 +0.013 A BRANCH 31 34 ATOM 34 C LIG 1 8.290 -0.171 1.177 0.00 0.00 -0.013 C ATOM 35 C LIG 1 8.000 -0.748 2.580 0.00 0.00 +0.015 C ATOM 36 C LIG 1 8.832 1.268 1.322 0.00 0.00 +0.015 C ATOM 37 C LIG 1 9.419 -1.025 0.558 0.00 0.00 +0.015 C ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 11 24 TORSDOF 6