REMARK Name = BDB055688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.187 2.183 -0.610 0.00 0.00 +0.120 C ATOM 2 C LIG 1 -1.214 1.121 -0.325 0.00 0.00 -0.021 A ATOM 3 C LIG 1 -1.643 0.532 -1.520 0.00 0.00 -0.042 A ATOM 4 C LIG 1 -2.611 -0.460 -1.522 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -3.170 -0.873 -0.300 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -2.729 -0.269 0.898 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -0.952 1.134 -2.705 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -1.760 0.738 0.890 0.00 0.00 +0.006 A ATOM 9 C LIG 1 0.228 1.881 -2.063 0.00 0.00 +0.034 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.238 3.367 1.107 0.00 0.00 +0.111 A ATOM 11 N LIG 1 0.904 2.243 0.350 0.00 0.00 -0.316 N ATOM 12 C LIG 1 1.784 1.245 0.706 0.00 0.00 +0.135 A ATOM 13 C LIG 1 2.576 1.827 1.660 0.00 0.00 +0.096 A ATOM 14 C LIG 1 3.608 1.096 2.283 0.00 0.00 +0.048 A ATOM 15 C LIG 1 3.807 -0.182 1.916 0.00 0.00 +0.091 A ATOM 16 N LIG 1 3.022 -0.798 0.933 0.00 0.00 -0.309 N ATOM 17 C LIG 1 1.955 -0.128 0.281 0.00 0.00 +0.277 A ATOM 18 O LIG 1 1.246 -0.673 -0.560 0.00 0.00 -0.265 OA ATOM 19 N LIG 1 2.255 3.113 1.913 0.00 0.00 -0.232 NA BRANCH 10 21 ATOM 20 C LIG 1 1.121 5.749 1.911 0.00 0.00 +0.012 C ATOM 21 C LIG 1 0.520 4.679 1.010 0.00 0.00 +0.071 C ENDBRANCH 10 21 BRANCH 16 22 ATOM 22 C LIG 1 3.297 -2.186 0.564 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 C LIG 1 4.647 -2.379 -0.082 0.00 0.00 +0.007 A ATOM 24 C LIG 1 4.905 -1.866 -1.356 0.00 0.00 +0.128 A ATOM 25 F LIG 1 3.949 -1.203 -2.021 0.00 0.00 -0.205 F ATOM 26 C LIG 1 6.146 -2.031 -1.966 0.00 0.00 +0.039 A ATOM 27 C LIG 1 7.157 -2.721 -1.300 0.00 0.00 +0.003 A ATOM 28 C LIG 1 6.918 -3.244 -0.029 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.671 -3.076 0.578 0.00 0.00 +0.008 A ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 1 11 BRANCH 5 30 ATOM 30 C LIG 1 -4.209 -1.913 -0.272 0.00 0.00 -0.007 A ATOM 31 C LIG 1 -5.579 -1.649 -0.021 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -6.476 -2.736 0.029 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -6.049 -4.048 -0.181 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -4.710 -4.303 -0.442 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -3.801 -3.248 -0.484 0.00 0.00 +0.009 A BRANCH 31 36 ATOM 36 C LIG 1 -6.145 -0.310 0.193 0.00 0.00 +0.180 A ATOM 37 N LIG 1 -5.612 0.879 -0.228 0.00 0.00 -0.239 N ATOM 38 H LIG 1 -4.755 1.065 -0.731 0.00 0.00 +0.192 HD ATOM 39 N LIG 1 -6.407 1.902 0.111 0.00 0.00 -0.046 NA ATOM 40 N LIG 1 -7.433 1.345 0.732 0.00 0.00 -0.023 NA ATOM 41 N LIG 1 -7.292 -0.020 0.783 0.00 0.00 -0.108 NA ENDBRANCH 31 36 ENDBRANCH 5 30 TORSDOF 6