REMARK Name = BDB020138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.852 1.600 0.359 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.282 0.761 1.269 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -1.048 0.353 2.304 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -2.370 0.773 2.460 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -2.937 1.647 1.523 0.00 0.00 -0.023 A ATOM 6 C LIG 1 -2.154 2.067 0.444 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.395 -0.555 3.265 0.00 0.00 +0.003 A ATOM 8 C LIG 1 0.235 -1.762 2.868 0.00 0.00 -0.039 A ATOM 9 C LIG 1 0.286 -2.203 1.427 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.866 -2.569 3.832 0.00 0.00 +0.042 A ATOM 11 C LIG 1 0.857 -2.200 5.171 0.00 0.00 +0.124 A ATOM 12 F LIG 1 1.458 -2.984 6.076 0.00 0.00 -0.205 F ATOM 13 C LIG 1 0.239 -1.032 5.583 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -0.380 -0.214 4.636 0.00 0.00 +0.013 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.259 1.384 -0.778 0.00 0.00 -0.304 N ATOM 16 H LIG 1 1.454 0.794 0.028 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.027 1.998 -0.789 0.00 0.00 +0.263 C ATOM 18 O LIG 1 -0.336 2.795 -1.645 0.00 0.00 -0.269 OA BRANCH 15 19 ATOM 19 C LIG 1 2.303 1.669 -1.737 0.00 0.00 +0.101 C ATOM 20 C LIG 1 3.048 2.957 -1.377 0.00 0.00 +0.033 C BRANCH 19 23 ATOM 21 C LIG 1 4.924 -1.011 -0.915 0.00 0.00 +0.124 A ATOM 22 C LIG 1 4.100 0.112 -0.812 0.00 0.00 +0.051 A ATOM 23 C LIG 1 3.225 0.469 -1.851 0.00 0.00 -0.021 A ATOM 24 C LIG 1 3.179 -0.340 -2.999 0.00 0.00 +0.051 A ATOM 25 C LIG 1 4.000 -1.464 -3.112 0.00 0.00 +0.124 A ATOM 26 C LIG 1 4.871 -1.792 -2.069 0.00 0.00 +0.091 A BRANCH 21 28 ATOM 27 C LIG 1 6.594 -2.358 0.108 0.00 0.00 +0.277 C ATOM 28 O LIG 1 5.724 -1.234 0.172 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 25 29 ATOM 29 O LIG 1 4.043 -2.321 -4.180 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 3.187 -2.029 -5.276 0.00 0.00 +0.277 C ENDBRANCH 25 29 ENDBRANCH 19 23 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 31 ATOM 31 C LIG 1 -4.376 2.093 1.647 0.00 0.00 +0.160 C BRANCH 31 32 ATOM 32 N LIG 1 -5.228 1.349 0.746 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -5.621 1.825 -0.507 0.00 0.00 +0.204 A ATOM 34 N LIG 1 -5.347 2.974 -1.009 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 -5.762 3.039 -1.939 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 -6.356 0.771 -1.060 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -6.913 0.764 -2.389 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -6.371 -0.300 -0.176 0.00 0.00 +0.106 A ATOM 39 C LIG 1 -5.688 0.051 0.922 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8