REMARK Name = BDB008716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.801 -0.349 0.028 0.00 0.00 +0.163 A ATOM 2 N LIG 1 0.520 0.082 -0.302 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.376 -0.889 0.110 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.426 -1.903 0.594 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.029 -3.077 1.050 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.363 -3.171 0.977 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.227 -2.232 0.521 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.760 -1.045 0.093 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.743 -1.566 0.547 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.455 0.454 -0.237 0.00 0.00 +0.124 A ATOM 11 C LIG 1 4.283 -0.277 -0.088 0.00 0.00 +0.077 A ATOM 12 C LIG 1 3.061 0.389 -0.159 0.00 0.00 +0.110 A ATOM 13 N LIG 1 2.964 1.724 -0.353 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.117 2.412 -0.488 0.00 0.00 +0.115 A ATOM 15 C LIG 1 5.369 1.827 -0.440 0.00 0.00 +0.065 A BRANCH 10 16 ATOM 16 O LIG 1 6.731 -0.033 -0.193 0.00 0.00 -0.489 OA BRANCH 16 18 ATOM 17 C LIG 1 8.300 -1.745 -0.688 0.00 0.00 +0.051 C ATOM 18 C LIG 1 6.939 -1.444 -0.061 0.00 0.00 +0.167 C ATOM 19 C LIG 1 6.948 -1.835 1.414 0.00 0.00 +0.051 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 12 BRANCH 6 20 ATOM 20 C LIG 1 -1.949 -4.467 1.474 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -1.335 -5.446 1.868 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -3.303 -4.488 1.468 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -3.522 -5.377 1.813 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.615 -0.040 -0.329 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -2.319 0.855 0.051 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -4.077 -0.180 -0.296 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -4.614 -0.345 1.122 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -4.605 -1.202 -1.310 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -6.122 -1.120 -1.654 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -6.067 -2.635 -1.933 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -4.873 -2.696 -0.958 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.175 1.244 -1.116 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -0.382 2.412 -0.328 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.074 2.752 0.953 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -0.461 3.849 1.635 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.462 4.636 1.051 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -1.900 4.317 -0.241 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.363 3.222 -0.923 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -2.022 5.834 1.778 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.348 6.980 1.484 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.978 5.709 3.133 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.327 6.079 1.471 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11