REMARK Name = BDB010117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.263 -1.818 -0.861 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.115 -1.205 -0.380 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.145 -1.290 -1.358 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.775 -1.983 -2.383 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.199 -2.311 -3.548 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.066 -1.888 -3.630 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.757 -1.199 -2.696 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.175 -0.875 -1.524 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.063 -2.296 -2.071 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.808 -0.000 0.114 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.747 -1.036 0.339 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.538 -0.974 -0.367 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.526 -1.913 -0.134 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.735 -2.936 0.797 0.00 0.00 +0.011 A ATOM 15 C LIG 1 4.931 -2.998 1.512 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.928 -2.047 1.291 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -1.825 -2.203 -4.892 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -2.982 -1.901 -5.144 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -1.100 -2.892 -5.802 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -1.713 -3.017 -6.554 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.890 -0.146 -0.610 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.523 0.084 0.306 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.309 0.146 -0.770 0.00 0.00 +0.077 C BRANCH 23 24 ATOM 24 C LIG 1 -4.169 -0.956 -0.148 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -4.327 -2.280 -0.951 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.768 -2.351 -0.407 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -5.713 -0.815 -0.281 0.00 0.00 +0.005 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 -3.598 1.516 -0.116 0.00 0.00 +0.056 C BRANCH 28 29 ATOM 29 C LIG 1 -3.401 1.587 1.404 0.00 0.00 +0.142 C BRANCH 29 30 ATOM 30 O LIG 1 -2.073 1.177 1.769 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -1.896 1.615 2.629 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -3.626 3.011 1.927 0.00 0.00 +0.187 C BRANCH 32 33 ATOM 33 O LIG 1 -3.394 3.019 3.337 0.00 0.00 -0.392 OA ATOM 34 H LIG 1 -4.181 2.633 3.764 0.00 0.00 +0.210 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 35 ATOM 35 C LIG 1 0.985 -0.651 0.961 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 1.566 0.738 1.077 0.00 0.00 -0.028 A ATOM 37 C LIG 1 2.665 0.969 1.917 0.00 0.00 +0.006 A ATOM 38 C LIG 1 3.216 2.247 2.039 0.00 0.00 +0.013 A ATOM 39 C LIG 1 2.670 3.329 1.334 0.00 0.00 +0.055 A ATOM 40 C LIG 1 1.570 3.101 0.496 0.00 0.00 +0.013 A ATOM 41 C LIG 1 1.023 1.821 0.372 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 3.283 4.701 1.459 0.00 0.00 +0.417 C ATOM 43 F LIG 1 4.449 4.813 0.766 0.00 0.00 -0.166 F ATOM 44 F LIG 1 3.582 5.028 2.748 0.00 0.00 -0.166 F ATOM 45 F LIG 1 2.478 5.700 1.001 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 14