REMARK Name = BDB041684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.391 -0.950 1.166 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.461 -1.398 0.224 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.412 -0.653 -0.266 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.984 -1.337 -1.427 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.666 -2.477 -1.593 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.048 -0.933 -2.414 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.995 0.641 0.322 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -2.172 1.311 1.057 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.353 -2.627 -0.425 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -3.243 0.359 1.657 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -4.064 0.837 2.454 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.200 0.283 1.204 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.501 0.467 0.688 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.637 0.139 1.431 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.473 -0.365 2.725 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.197 -0.554 3.256 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.068 -0.238 2.501 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.958 0.279 0.957 0.00 0.00 -0.281 N ATOM 19 H LIG 1 4.686 0.050 1.623 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.359 0.690 -0.303 0.00 0.00 +0.258 C ATOM 21 O LIG 1 3.645 1.014 -1.242 0.00 0.00 -0.269 OA BRANCH 20 22 ATOM 22 C LIG 1 5.847 0.719 -0.460 0.00 0.00 +0.110 C ATOM 23 C LIG 1 6.518 -0.438 -0.273 0.00 0.00 +0.003 C BRANCH 23 24 ATOM 24 C LIG 1 8.000 -0.797 -0.363 0.00 0.00 -0.018 C ATOM 25 C LIG 1 8.409 -1.424 0.985 0.00 0.00 +0.015 C ATOM 26 C LIG 1 8.971 0.358 -0.659 0.00 0.00 +0.015 C ATOM 27 C LIG 1 8.162 -1.855 -1.472 0.00 0.00 +0.015 C ENDBRANCH 23 24 BRANCH 22 28 ATOM 28 C LIG 1 6.407 1.961 -0.858 0.00 0.00 +0.104 C ATOM 29 N LIG 1 6.887 2.977 -1.151 0.00 0.00 -0.191 NA ENDBRANCH 22 28 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 30 ATOM 30 C LIG 1 -2.662 -3.940 0.025 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -2.814 -4.971 -0.913 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -3.081 -6.273 -0.484 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.174 -6.556 0.878 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.986 -5.541 1.816 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.721 -4.236 1.395 0.00 0.00 +0.028 A ENDBRANCH 9 30 BRANCH 8 36 ATOM 36 N LIG 1 -2.940 2.243 0.204 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -3.944 2.245 0.350 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -2.375 3.428 -0.219 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -1.200 3.713 -0.027 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -3.284 4.388 -0.905 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -4.434 3.966 -1.588 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -5.269 4.900 -2.226 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -4.922 6.260 -2.189 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -3.770 6.681 -1.523 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -2.952 5.748 -0.886 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -6.495 4.444 -2.980 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -6.236 4.209 -4.295 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -7.019 3.287 -2.488 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -7.508 5.353 -2.951 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 8 36 BRANCH 1 51 ATOM 50 C LIG 1 -5.760 -1.079 0.455 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -4.690 -1.587 1.415 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 10