REMARK Name = BDB041837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.176 2.507 -0.069 0.00 0.00 -0.254 N ATOM 2 C LIG 1 1.028 2.760 0.692 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.002 1.857 0.868 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.738 2.363 1.948 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.282 3.546 2.361 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.056 0.569 0.126 0.00 0.00 +0.102 C ATOM 7 C LIG 1 0.783 0.688 -1.165 0.00 0.00 +0.173 C ATOM 8 N LIG 1 0.687 3.875 1.458 0.00 0.00 -0.218 N ATOM 9 C LIG 1 2.156 1.383 -0.922 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.158 1.034 -1.559 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.524 0.281 -0.137 0.00 0.00 +0.053 A ATOM 12 N LIG 1 -2.031 -0.822 0.473 0.00 0.00 -0.236 NA ATOM 13 C LIG 1 -3.326 -1.149 0.270 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -4.166 -0.391 -0.527 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -3.652 0.747 -1.142 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -2.318 1.089 -0.951 0.00 0.00 +0.024 A BRANCH 13 17 ATOM 17 N LIG 1 -3.703 -2.311 0.941 0.00 0.00 -0.267 N ATOM 18 H LIG 1 -2.935 -2.707 1.464 0.00 0.00 +0.157 HD ATOM 19 C LIG 1 -4.922 -2.937 0.946 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.919 -2.562 0.341 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 -4.864 -4.152 1.795 0.00 0.00 +0.011 C ATOM 22 C LIG 1 -3.846 -4.870 2.635 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -4.970 -5.887 2.937 0.00 0.00 +0.032 C ATOM 24 C LIG 1 -5.851 -5.027 2.055 0.00 0.00 -0.018 C ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 25 ATOM 25 C LIG 1 1.056 5.242 1.309 0.00 0.00 +0.067 A ATOM 26 C LIG 1 0.839 6.132 2.371 0.00 0.00 +0.028 A ATOM 27 C LIG 1 1.168 7.482 2.235 0.00 0.00 +0.002 A ATOM 28 C LIG 1 1.696 7.955 1.035 0.00 0.00 +0.000 A ATOM 29 C LIG 1 1.885 7.082 -0.036 0.00 0.00 +0.002 A ATOM 30 C LIG 1 1.558 5.730 0.094 0.00 0.00 +0.028 A ENDBRANCH 8 25 BRANCH 7 31 ATOM 31 N LIG 1 0.966 -0.559 -1.913 0.00 0.00 -0.297 N ATOM 32 H LIG 1 1.073 -0.502 -2.922 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 1.529 -1.696 -1.347 0.00 0.00 +0.282 C ATOM 34 O LIG 1 1.740 -1.813 -0.146 0.00 0.00 -0.267 OA BRANCH 33 35 ATOM 35 C LIG 1 1.893 -2.774 -2.344 0.00 0.00 +0.216 A ATOM 36 N LIG 1 2.393 -3.930 -1.869 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 2.721 -4.875 -2.786 0.00 0.00 +0.147 A ATOM 38 C LIG 1 2.529 -4.667 -4.144 0.00 0.00 +0.052 A ATOM 39 C LIG 1 2.007 -3.450 -4.520 0.00 0.00 +0.115 A ATOM 40 N LIG 1 1.678 -2.482 -3.648 0.00 0.00 -0.232 NA BRANCH 37 41 ATOM 41 C LIG 1 3.267 -6.214 -2.312 0.00 0.00 +0.434 C ATOM 42 F LIG 1 2.286 -7.151 -2.164 0.00 0.00 -0.164 F ATOM 43 F LIG 1 3.924 -6.160 -1.122 0.00 0.00 -0.164 F ATOM 44 F LIG 1 4.155 -6.757 -3.198 0.00 0.00 -0.164 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 4.250 2.210 1.259 0.00 0.00 +0.025 C ATOM 46 C LIG 1 3.497 3.065 0.247 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8