REMARK Name = BDB050954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.550 1.063 0.676 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.885 0.640 0.518 0.00 0.00 +0.059 A ATOM 3 C LIG 1 2.720 1.660 0.061 0.00 0.00 +0.041 A ATOM 4 C LIG 1 4.074 1.450 -0.161 0.00 0.00 +0.025 A ATOM 5 C LIG 1 4.612 0.181 0.091 0.00 0.00 -0.024 A ATOM 6 C LIG 1 3.761 -0.851 0.535 0.00 0.00 +0.010 A ATOM 7 S LIG 1 1.810 3.158 -0.191 0.00 0.00 -0.027 S ATOM 8 C LIG 1 2.396 -0.626 0.755 0.00 0.00 +0.027 A ATOM 9 C LIG 1 0.301 2.377 0.304 0.00 0.00 +0.292 A ATOM 10 O LIG 1 -0.782 2.942 0.287 0.00 0.00 -0.259 OA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 6.029 -0.129 -0.148 0.00 0.00 +0.008 C ATOM 12 C LIG 1 7.034 0.726 0.103 0.00 0.00 +0.009 C BRANCH 12 13 ATOM 13 C LIG 1 8.448 0.411 -0.144 0.00 0.00 -0.018 A ATOM 14 C LIG 1 9.274 1.402 -0.688 0.00 0.00 +0.053 A ATOM 15 C LIG 1 10.631 1.161 -0.918 0.00 0.00 +0.124 A ATOM 16 C LIG 1 11.167 -0.083 -0.590 0.00 0.00 +0.091 A ATOM 17 C LIG 1 10.361 -1.081 -0.029 0.00 0.00 +0.124 A ATOM 18 C LIG 1 9.006 -0.829 0.196 0.00 0.00 +0.053 A BRANCH 15 19 ATOM 19 O LIG 1 11.314 2.215 -1.461 0.00 0.00 -0.495 OA ATOM 20 C LIG 1 12.699 2.018 -1.719 0.00 0.00 +0.277 C ENDBRANCH 15 19 BRANCH 17 21 ATOM 21 O LIG 1 11.019 -2.247 0.254 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 10.254 -3.296 0.835 0.00 0.00 +0.277 C ENDBRANCH 17 21 ENDBRANCH 12 13 ENDBRANCH 5 11 BRANCH 1 23 ATOM 23 C LIG 1 -0.533 0.188 1.078 0.00 0.00 +0.167 C BRANCH 23 24 ATOM 24 C LIG 1 -1.232 -0.460 -0.120 0.00 0.00 +0.250 C BRANCH 24 25 ATOM 25 O LIG 1 -2.277 -1.332 0.310 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 -6.187 -0.011 0.976 0.00 0.00 -0.044 A ATOM 27 C LIG 1 -5.827 -1.359 1.052 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -4.505 -1.750 0.820 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -3.524 -0.807 0.504 0.00 0.00 +0.121 A ATOM 30 C LIG 1 -3.880 0.539 0.425 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -5.203 0.933 0.657 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 -7.615 0.423 1.207 0.00 0.00 +0.076 C BRANCH 32 33 ATOM 33 C LIG 1 -8.493 0.269 -0.043 0.00 0.00 +0.208 C BRANCH 33 34 ATOM 34 C LIG 1 -9.155 -1.120 -0.047 0.00 0.00 +0.242 C ATOM 35 N LIG 1 -10.283 -1.194 0.750 0.00 0.00 -0.316 N ATOM 36 H LIG 1 -10.700 -0.296 0.980 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 -11.108 -2.372 0.758 0.00 0.00 +0.128 C ATOM 38 O LIG 1 -8.703 -2.075 -0.672 0.00 0.00 -0.273 OA ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 O LIG 1 -9.524 1.278 0.023 0.00 0.00 -0.367 OA BRANCH 39 41 ATOM 40 C LIG 1 -10.563 0.974 -2.173 0.00 0.00 +0.034 C ATOM 41 C LIG 1 -9.807 1.896 -1.233 0.00 0.00 +0.157 C ENDBRANCH 39 41 ENDBRANCH 33 39 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 13