REMARK Name = BDB037770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.064 -2.083 0.713 0.00 0.00 -0.255 N ATOM 2 C LIG 1 0.839 -1.409 0.600 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.329 -0.558 1.573 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.008 -0.287 1.176 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.265 -0.867 -0.011 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.127 -0.230 2.807 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.630 -0.339 2.446 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -0.100 -1.424 -0.406 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.897 -1.718 1.801 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.841 -2.419 2.174 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -0.022 -1.756 -1.825 0.00 0.00 +0.114 C ATOM 12 C LIG 1 1.263 -1.306 -2.538 0.00 0.00 +0.055 C ATOM 13 C LIG 1 1.551 -2.182 -3.749 0.00 0.00 +0.162 C ATOM 14 O LIG 1 0.329 -2.520 -4.392 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 -0.469 -3.437 -3.644 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -0.424 -3.197 -2.136 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 4 17 ATOM 17 C LIG 1 -2.055 0.505 1.848 0.00 0.00 +0.268 C ATOM 18 N LIG 1 -3.324 -0.075 2.016 0.00 0.00 -0.283 N ATOM 19 C LIG 1 -3.608 -1.483 1.732 0.00 0.00 +0.133 C ATOM 20 O LIG 1 -1.840 1.659 2.214 0.00 0.00 -0.268 OA BRANCH 18 21 ATOM 21 C LIG 1 -4.436 0.851 2.326 0.00 0.00 +0.180 C BRANCH 21 22 ATOM 22 C LIG 1 -5.643 0.204 2.895 0.00 0.00 +0.085 C ATOM 23 N LIG 1 -6.592 -0.313 3.324 0.00 0.00 -0.195 NA ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 -4.831 1.752 1.131 0.00 0.00 +0.053 C BRANCH 24 25 ATOM 25 C LIG 1 -5.311 0.981 -0.107 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 -5.718 1.879 -1.203 0.00 0.00 -0.308 NA ATOM 27 C LIG 1 -7.012 2.516 -0.940 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -5.792 1.132 -2.463 0.00 0.00 +0.104 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 4 17 BRANCH 7 29 ATOM 29 N LIG 1 3.095 0.658 1.471 0.00 0.00 -0.299 N ATOM 30 H LIG 1 2.520 0.804 0.653 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 4.341 1.232 1.548 0.00 0.00 +0.245 C ATOM 32 O LIG 1 5.077 1.144 2.522 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 4.763 2.018 0.358 0.00 0.00 +0.037 A ATOM 34 C LIG 1 4.406 1.626 -0.940 0.00 0.00 +0.025 A ATOM 35 C LIG 1 4.822 2.379 -2.051 0.00 0.00 +0.056 A ATOM 36 C LIG 1 5.606 3.524 -1.840 0.00 0.00 +0.012 A ATOM 37 C LIG 1 5.976 3.904 -0.548 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.561 3.149 0.549 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 4.449 1.963 -3.453 0.00 0.00 +0.417 C ATOM 40 F LIG 1 5.535 1.681 -4.223 0.00 0.00 -0.166 F ATOM 41 F LIG 1 3.754 2.927 -4.117 0.00 0.00 -0.166 F ATOM 42 F LIG 1 3.665 0.847 -3.491 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 7 29 BRANCH 6 43 ATOM 43 C LIG 1 0.725 1.006 3.584 0.00 0.00 -0.001 C ATOM 44 C LIG 1 0.977 2.418 3.112 0.00 0.00 +0.004 C ATOM 45 C LIG 1 1.704 1.895 4.320 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 1.711 -4.532 0.737 0.00 0.00 +0.025 C ATOM 47 C LIG 1 2.393 -3.349 0.065 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 12