REMARK Name = BDB037580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.142 1.797 1.082 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.955 1.026 0.652 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.890 -0.324 0.356 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.229 -0.739 0.110 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.068 0.277 0.380 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.414 -1.067 0.370 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.495 -0.019 -0.019 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.284 1.383 0.481 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.410 1.181 0.966 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.400 1.558 1.601 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.691 -2.090 -0.293 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -4.013 -2.296 -0.698 0.00 0.00 -0.276 N ATOM 13 C LIG 1 -4.460 -3.685 -0.893 0.00 0.00 +0.205 C ATOM 14 C LIG 1 -5.969 -3.818 -0.617 0.00 0.00 +0.197 C ATOM 15 O LIG 1 -6.823 -2.899 -1.315 0.00 0.00 -0.375 OA ATOM 16 C LIG 1 -6.159 -1.744 -1.835 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -5.014 -1.252 -0.946 0.00 0.00 +0.137 C ATOM 18 O LIG 1 -1.912 -3.043 -0.277 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -4.128 -4.194 -2.245 0.00 0.00 +0.087 C ATOM 20 N LIG 1 -3.881 -4.588 -3.309 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.879 2.654 0.257 0.00 0.00 +0.067 A ATOM 22 C LIG 1 -4.242 2.837 0.535 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -4.845 4.074 0.298 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.099 5.123 -0.237 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.753 4.934 -0.549 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -2.144 3.700 -0.312 0.00 0.00 +0.028 A ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.857 -0.557 -0.039 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.245 -0.752 0.876 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.754 -0.127 -0.995 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.436 0.546 -1.968 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.181 -0.496 -0.775 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.174 0.312 -1.345 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.534 0.006 -1.174 0.00 0.00 +0.056 A ATOM 34 C LIG 1 7.883 -1.123 -0.417 0.00 0.00 +0.012 A ATOM 35 C LIG 1 6.897 -1.940 0.139 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.548 -1.631 -0.042 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 8.597 0.898 -1.765 0.00 0.00 +0.417 C ATOM 38 F LIG 1 8.910 1.940 -0.946 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.234 1.451 -2.955 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.771 0.246 -2.002 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 0.716 -1.694 1.729 0.00 0.00 -0.001 C ATOM 42 C LIG 1 0.260 -3.092 2.072 0.00 0.00 +0.004 C ATOM 43 C LIG 1 1.719 -2.818 1.859 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 0.788 4.163 1.616 0.00 0.00 +0.025 C ATOM 45 C LIG 1 0.025 2.911 2.032 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8