REMARK Name = BDB037331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.985 -2.327 0.255 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.661 -1.095 0.198 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.060 0.140 0.362 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.119 1.066 0.541 0.00 0.00 +0.093 A ATOM 5 N LIG 1 -3.297 0.438 0.465 0.00 0.00 -0.165 NA ATOM 6 C LIG 1 0.414 0.297 0.466 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.014 -0.976 1.081 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.007 -0.801 -0.012 0.00 0.00 -0.217 N ATOM 9 C LIG 1 0.393 -2.296 0.555 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.100 -3.312 0.510 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.962 2.464 0.825 0.00 0.00 +0.048 C ATOM 12 C LIG 1 -2.937 3.371 0.987 0.00 0.00 +0.013 C ATOM 13 N LIG 1 -2.683 4.686 1.253 0.00 0.00 -0.289 N ATOM 14 H LIG 1 -1.765 5.096 1.360 0.00 0.00 +0.154 HD ATOM 15 C LIG 1 -3.811 5.461 1.372 0.00 0.00 +0.217 C ATOM 16 O LIG 1 -3.830 6.657 1.608 0.00 0.00 -0.275 OA ATOM 17 C LIG 1 -5.009 4.576 1.154 0.00 0.00 +0.102 C ATOM 18 C LIG 1 -4.426 3.179 0.916 0.00 0.00 +0.060 C ENDBRANCH 4 11 BRANCH 6 19 ATOM 19 C LIG 1 0.906 0.677 -0.928 0.00 0.00 -0.037 A ATOM 20 C LIG 1 1.536 1.927 -1.099 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.023 2.323 -2.346 0.00 0.00 +0.038 A ATOM 22 C LIG 1 1.890 1.472 -3.433 0.00 0.00 +0.123 A ATOM 23 F LIG 1 2.359 1.849 -4.630 0.00 0.00 -0.205 F ATOM 24 C LIG 1 1.283 0.232 -3.295 0.00 0.00 +0.038 A ATOM 25 C LIG 1 0.796 -0.168 -2.048 0.00 0.00 +0.007 A ENDBRANCH 6 19 BRANCH 8 26 ATOM 26 C LIG 1 -4.017 -1.495 -0.727 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -5.362 -1.306 -0.379 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -6.366 -1.962 -1.093 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -6.034 -2.783 -2.170 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.700 -2.935 -2.547 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -3.692 -2.283 -1.835 0.00 0.00 +0.028 A ENDBRANCH 8 26 BRANCH 7 32 ATOM 32 N LIG 1 2.474 -1.071 0.983 0.00 0.00 -0.299 N ATOM 33 H LIG 1 2.835 -1.892 0.509 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 3.312 -0.153 1.564 0.00 0.00 +0.245 C ATOM 35 O LIG 1 2.903 0.854 2.132 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 4.774 -0.408 1.449 0.00 0.00 +0.037 A ATOM 37 C LIG 1 5.641 0.694 1.486 0.00 0.00 +0.025 A ATOM 38 C LIG 1 7.032 0.518 1.385 0.00 0.00 +0.056 A ATOM 39 C LIG 1 7.541 -0.781 1.242 0.00 0.00 +0.012 A ATOM 40 C LIG 1 6.683 -1.882 1.222 0.00 0.00 +0.001 A ATOM 41 C LIG 1 5.302 -1.699 1.329 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 7.950 1.716 1.397 0.00 0.00 +0.417 C ATOM 43 F LIG 1 7.993 2.345 0.191 0.00 0.00 -0.166 F ATOM 44 F LIG 1 9.240 1.402 1.701 0.00 0.00 -0.166 F ATOM 45 F LIG 1 7.575 2.663 2.301 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 -1.240 -4.534 -0.919 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -1.620 -3.648 0.263 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 7