REMARK Name = BDB038440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.122 -1.732 1.012 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.857 -1.522 0.608 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.402 -0.274 0.408 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.235 0.827 0.592 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.563 0.637 0.995 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.990 -0.672 1.227 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.061 -0.105 0.001 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.827 -1.151 -0.253 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.693 -2.360 -0.241 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.113 -0.530 -0.599 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.307 -1.146 -0.928 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.411 -0.331 -1.216 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.260 1.077 -1.188 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.037 1.689 -0.852 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.966 0.852 -0.555 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.564 1.192 -0.166 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.885 3.185 -0.806 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.587 3.632 0.446 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.987 3.871 -1.205 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.863 3.618 -1.599 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.729 -0.962 -1.604 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 6.799 -0.197 -1.054 0.00 0.00 -0.373 OA BRANCH 22 23 ATOM 23 C LIG 1 8.083 -0.795 -1.263 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 C LIG 1 8.421 -1.842 -0.194 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 O LIG 1 8.873 -1.267 1.036 0.00 0.00 -0.381 OA ATOM 26 C LIG 1 7.853 -0.582 1.752 0.00 0.00 +0.194 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -4.478 1.784 1.166 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -5.710 1.899 0.470 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -6.553 2.995 0.716 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -6.173 3.980 1.617 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -6.981 5.026 1.832 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -4.968 3.897 2.297 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -4.128 2.804 2.077 0.00 0.00 +0.012 A BRANCH 28 34 ATOM 34 C LIG 1 -6.172 0.899 -0.492 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -5.615 0.620 -1.716 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -4.501 1.261 -2.360 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -6.354 -0.389 -2.253 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -7.326 -0.705 -1.432 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -7.222 0.114 -0.333 0.00 0.00 -0.129 NA ENDBRANCH 28 34 ENDBRANCH 5 27 BRANCH 1 40 ATOM 40 N LIG 1 -3.587 -3.032 1.272 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -4.472 -3.163 0.789 0.00 0.00 +0.147 HD BRANCH 40 43 ATOM 42 C LIG 1 -1.672 -4.323 2.127 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -2.645 -4.112 0.978 0.00 0.00 +0.099 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 11