REMARK Name = BDB040980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.052 -1.520 -1.941 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.675 -1.307 -1.756 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.137 -0.346 -0.921 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.209 -0.204 -1.334 0.00 0.00 +0.083 A ATOM 5 N LIG 1 0.498 -1.074 -2.314 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.966 0.437 0.030 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -3.344 0.649 -0.623 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.566 -1.923 -2.335 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.932 -0.618 -1.305 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -5.162 -0.753 -1.349 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.911 -0.332 1.349 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.748 -1.421 1.655 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.640 -2.088 2.878 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.695 -1.677 3.807 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.596 -2.320 4.979 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.856 -0.608 3.537 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.966 0.061 2.317 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.365 -3.251 -2.790 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.626 -3.511 -3.746 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.852 -4.818 -4.181 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.109 -5.869 -3.645 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.846 -5.619 -2.662 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.076 -4.313 -2.225 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -4.356 1.224 0.269 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -5.279 0.805 0.204 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.246 2.519 0.721 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.272 3.225 0.490 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.405 3.054 1.483 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.638 4.436 1.462 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.718 4.991 2.170 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.556 4.138 2.902 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.316 2.762 2.938 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.242 2.219 2.233 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.968 6.478 2.119 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.402 6.887 0.895 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.851 7.209 2.385 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.909 6.900 3.009 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -4.479 -3.546 -2.319 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -3.648 -2.422 -2.928 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.239 0.796 -0.885 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 1.905 0.357 0.357 0.00 0.00 -0.294 NA ATOM 42 C LIG 1 2.674 -0.897 0.140 0.00 0.00 +0.104 C ATOM 43 C LIG 1 3.962 -1.008 0.974 0.00 0.00 +0.126 C ATOM 44 N LIG 1 4.855 0.112 0.694 0.00 0.00 -0.265 N ATOM 45 C LIG 1 6.209 -0.093 0.547 0.00 0.00 +0.403 C ATOM 46 O LIG 1 6.752 -1.180 0.688 0.00 0.00 -0.226 OA ATOM 47 C LIG 1 4.222 1.408 0.461 0.00 0.00 +0.126 C ATOM 48 C LIG 1 2.754 1.431 0.915 0.00 0.00 +0.104 C BRANCH 45 49 ATOM 49 O LIG 1 6.857 1.054 0.221 0.00 0.00 -0.445 OA BRANCH 49 50 ATOM 50 C LIG 1 8.288 1.064 -0.017 0.00 0.00 +0.107 C ATOM 51 C LIG 1 8.651 0.211 -1.238 0.00 0.00 +0.055 C ATOM 52 C LIG 1 9.073 0.645 1.232 0.00 0.00 +0.055 C ATOM 53 C LIG 1 8.618 2.532 -0.331 0.00 0.00 +0.055 C ENDBRANCH 49 50 ENDBRANCH 45 49 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10