REMARK Name = BDB062525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.046 -1.063 0.393 0.00 0.00 +0.250 C ATOM 2 N LIG 1 -0.862 -0.428 0.068 0.00 0.00 -0.279 N ATOM 3 H LIG 1 -0.925 0.488 -0.357 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -2.134 -2.211 0.812 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -4.659 1.563 -0.103 0.00 0.00 +0.090 A ATOM 6 N LIG 1 -5.400 0.387 -0.148 0.00 0.00 -0.313 N ATOM 7 C LIG 1 -4.535 -0.693 0.031 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -5.111 -2.005 0.020 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -6.437 -2.187 -0.156 0.00 0.00 +0.028 A ATOM 10 C LIG 1 -7.298 -1.030 -0.349 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -3.237 -0.227 0.177 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -6.773 0.206 -0.339 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -3.334 1.194 0.096 0.00 0.00 +0.044 A BRANCH 5 15 ATOM 14 C LIG 1 -4.213 4.055 -0.194 0.00 0.00 +0.093 C ATOM 15 C LIG 1 -5.201 2.912 -0.233 0.00 0.00 +0.177 C ATOM 16 O LIG 1 -6.398 3.161 -0.368 0.00 0.00 -0.291 OA ENDBRANCH 5 15 BRANCH 9 17 ATOM 17 N LIG 1 -7.037 -3.426 -0.161 0.00 0.00 -0.358 N ATOM 18 H LIG 1 -7.975 -3.416 0.232 0.00 0.00 +0.142 HD ATOM 19 H LIG 1 -6.461 -4.149 0.263 0.00 0.00 +0.142 HD ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 20 ATOM 20 C LIG 1 0.455 -0.929 0.182 0.00 0.00 +0.070 A ATOM 21 C LIG 1 1.488 -0.092 -0.270 0.00 0.00 +0.152 A ATOM 22 F LIG 1 1.145 1.111 -0.767 0.00 0.00 -0.203 F ATOM 23 C LIG 1 2.836 -0.469 -0.202 0.00 0.00 +0.022 A ATOM 24 C LIG 1 3.136 -1.730 0.332 0.00 0.00 +0.017 A ATOM 25 C LIG 1 2.121 -2.587 0.791 0.00 0.00 -0.020 A ATOM 26 C LIG 1 0.782 -2.175 0.715 0.00 0.00 +0.032 A BRANCH 23 27 ATOM 27 C LIG 1 3.889 0.416 -0.676 0.00 0.00 +0.022 A ATOM 28 C LIG 1 5.205 0.391 -0.257 0.00 0.00 +0.117 A ATOM 29 N LIG 1 5.839 1.390 -0.935 0.00 0.00 -0.268 N ATOM 30 N LIG 1 5.048 2.062 -1.781 0.00 0.00 -0.179 NA ATOM 31 C LIG 1 3.859 1.477 -1.617 0.00 0.00 +0.143 A BRANCH 29 32 ATOM 32 C LIG 1 7.277 1.692 -0.794 0.00 0.00 +0.107 C ATOM 33 C LIG 1 7.779 3.099 -0.567 0.00 0.00 +0.029 C ATOM 34 C LIG 1 7.897 2.082 0.528 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 23 27 BRANCH 25 35 ATOM 35 C LIG 1 2.479 -3.935 1.359 0.00 0.00 +0.191 C BRANCH 35 36 ATOM 36 O LIG 1 3.283 -3.772 2.519 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 2.886 -3.055 3.043 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 2 20 TORSDOF 8