REMARK Name = BDB040891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.260 -1.330 1.732 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -2.086 -0.815 0.721 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -2.148 0.524 0.367 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.252 0.627 -0.514 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.752 -0.579 -0.796 0.00 0.00 -0.174 NA ATOM 6 C LIG 1 -3.888 1.832 -1.106 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.256 1.530 1.018 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.015 0.839 1.554 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.005 -1.446 -0.084 0.00 0.00 -0.241 N ATOM 10 C LIG 1 -0.370 -0.420 2.361 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.168 -0.664 3.443 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.979 2.680 0.061 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -1.174 3.999 0.513 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.911 5.089 -0.320 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -0.444 4.870 -1.608 0.00 0.00 +0.123 A ATOM 16 F LIG 1 -0.195 5.916 -2.407 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -0.231 3.583 -2.079 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.494 2.492 -1.248 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 8 19 ATOM 19 N LIG 1 0.958 0.377 0.521 0.00 0.00 -0.299 N ATOM 20 H LIG 1 0.659 -0.408 -0.043 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.309 0.625 0.626 0.00 0.00 +0.245 C ATOM 22 O LIG 1 2.799 1.349 1.484 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 3.185 -0.068 -0.361 0.00 0.00 +0.037 A ATOM 24 C LIG 1 4.515 -0.326 -0.001 0.00 0.00 +0.016 A ATOM 25 C LIG 1 5.380 -0.983 -0.886 0.00 0.00 -0.050 A ATOM 26 C LIG 1 6.810 -1.229 -0.504 0.00 0.00 +0.044 C ATOM 27 C LIG 1 4.908 -1.351 -2.152 0.00 0.00 +0.003 A ATOM 28 C LIG 1 3.589 -1.083 -2.522 0.00 0.00 +0.001 A ATOM 29 C LIG 1 2.727 -0.441 -1.631 0.00 0.00 +0.013 A ENDBRANCH 21 23 ENDBRANCH 8 19 BRANCH 1 31 ATOM 30 C LIG 1 -2.575 -2.606 3.399 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -1.426 -2.618 2.402 0.00 0.00 +0.112 C ENDBRANCH 1 31 BRANCH 9 32 ATOM 32 C LIG 1 -3.258 -2.848 -0.316 0.00 0.00 +0.258 C BRANCH 32 33 ATOM 33 C LIG 1 -2.198 -3.459 -1.192 0.00 0.00 +0.409 C ATOM 34 F LIG 1 -0.958 -3.330 -0.667 0.00 0.00 -0.169 F ATOM 35 F LIG 1 -2.174 -2.928 -2.432 0.00 0.00 -0.169 F ATOM 36 F LIG 1 -2.426 -4.788 -1.331 0.00 0.00 -0.169 F ENDBRANCH 32 33 ENDBRANCH 9 32 TORSDOF 6