REMARK Name = BDB044475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.126 -3.635 0.475 0.00 0.00 +0.146 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.225 -3.179 0.805 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -0.783 -3.747 1.431 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.828 -2.171 0.079 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.226 -1.598 -0.832 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.298 -1.869 0.456 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -2.735 -0.708 -0.308 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.202 -0.884 -1.192 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -2.579 0.578 0.149 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -2.010 0.856 1.201 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.181 1.645 -0.784 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -3.555 2.792 0.034 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -2.814 3.321 0.475 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -4.699 2.767 0.774 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -5.577 1.923 0.675 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -4.670 3.799 1.645 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.750 4.010 2.589 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -5.879 2.830 3.559 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.069 4.307 1.869 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -5.333 5.255 3.386 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -2.150 1.996 -1.864 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -2.755 2.725 -3.041 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -3.127 2.022 -4.195 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -3.690 2.694 -5.281 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.888 4.072 -5.224 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.525 4.780 -4.080 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.961 4.111 -2.993 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -3.178 -3.095 0.161 0.00 0.00 +0.082 C BRANCH 28 29 ATOM 29 C LIG 1 -4.676 -2.905 0.407 0.00 0.00 +0.222 C ATOM 30 N LIG 1 -5.280 -2.031 -0.634 0.00 0.00 -0.264 NA ATOM 31 C LIG 1 -5.893 -1.143 0.070 0.00 0.00 +0.126 C ATOM 32 C LIG 1 -5.662 -1.325 1.512 0.00 0.00 +0.126 C ATOM 33 N LIG 1 -4.925 -2.350 1.758 0.00 0.00 -0.264 NA ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 0.998 -4.531 -0.766 0.00 0.00 +0.231 C ATOM 35 O LIG 1 0.441 -5.636 -0.670 0.00 0.00 -0.289 OA BRANCH 34 36 ATOM 36 C LIG 1 1.403 -3.951 -2.123 0.00 0.00 +0.381 C ATOM 37 F LIG 1 1.753 -4.973 -2.976 0.00 0.00 -0.187 F ATOM 38 F LIG 1 0.312 -3.380 -2.734 0.00 0.00 -0.187 F BRANCH 36 41 ATOM 39 N LIG 1 2.226 -1.611 -2.163 0.00 0.00 -0.298 N ATOM 40 H LIG 1 1.269 -1.381 -1.864 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 2.573 -2.948 -2.039 0.00 0.00 +0.291 C ATOM 42 O LIG 1 3.739 -3.304 -1.857 0.00 0.00 -0.269 OA BRANCH 39 43 ATOM 43 C LIG 1 3.235 -0.555 -2.036 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 3.583 -0.348 -0.541 0.00 0.00 +0.234 C ATOM 45 N LIG 1 4.871 0.070 -0.301 0.00 0.00 -0.308 N ATOM 46 H LIG 1 5.451 0.373 -1.072 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 2.769 -0.525 0.363 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 5.297 0.489 1.018 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 5.098 1.976 1.198 0.00 0.00 +0.058 A ATOM 50 N LIG 1 6.089 2.790 0.747 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 5.897 4.122 0.864 0.00 0.00 +0.111 A ATOM 52 C LIG 1 4.754 4.693 1.397 0.00 0.00 +0.020 A ATOM 53 C LIG 1 3.740 3.848 1.833 0.00 0.00 +0.003 A ATOM 54 C LIG 1 3.908 2.470 1.730 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 2.748 0.748 -2.723 0.00 0.00 +0.015 C ATOM 56 C LIG 1 1.607 1.431 -1.955 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 4.953 1.305 -3.922 0.00 0.00 +0.004 C ATOM 58 C LIG 1 3.859 1.788 -2.984 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 36 41 ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 1 59 ATOM 59 C LIG 1 1.713 -4.429 1.658 0.00 0.00 +0.033 C BRANCH 59 60 ATOM 60 C LIG 1 3.198 -4.823 1.473 0.00 0.00 -0.009 C ATOM 61 C LIG 1 3.583 -5.965 2.428 0.00 0.00 +0.003 C ATOM 62 C LIG 1 3.622 -5.538 3.895 0.00 0.00 +0.000 C ATOM 63 C LIG 1 4.211 -4.143 4.107 0.00 0.00 +0.000 C ATOM 64 C LIG 1 5.008 -3.660 2.903 0.00 0.00 +0.000 C ATOM 65 C LIG 1 4.143 -3.614 1.642 0.00 0.00 +0.003 C ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 22