REMARK Name = BDB028040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.649 0.408 1.509 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.467 1.035 2.073 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.584 2.093 2.663 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.619 0.157 1.829 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.938 0.344 2.198 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.870 -0.642 1.843 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.429 -1.788 1.135 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.081 -1.962 0.765 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.185 -0.962 1.131 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.287 -0.861 0.890 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.378 0.582 0.854 0.00 0.00 -0.035 A ATOM 12 C LIG 1 3.018 0.168 0.889 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.986 0.893 1.517 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.332 2.090 2.142 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.653 2.535 2.147 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.654 1.792 1.518 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.524 -0.342 0.087 0.00 0.00 +0.049 C ATOM 18 C LIG 1 5.060 -0.979 -1.259 0.00 0.00 +0.174 C ATOM 19 O LIG 1 4.724 -2.220 -0.585 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.555 -1.833 0.547 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 6.876 0.392 0.036 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 8.033 1.120 -2.776 0.00 0.00 +0.151 C ATOM 23 N LIG 1 8.477 0.055 -1.917 0.00 0.00 -0.320 N ATOM 24 C LIG 1 7.988 -0.292 -0.683 0.00 0.00 +0.134 A ATOM 25 N LIG 1 8.699 -1.302 -0.225 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 9.635 -1.636 -1.172 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 9.492 -0.812 -2.181 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -1.619 -3.179 0.009 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -1.000 -2.851 -1.158 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -0.721 -3.915 0.716 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.627 -4.028 -0.327 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -5.331 -0.486 2.219 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 -6.187 0.218 1.255 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 -6.320 -0.464 -0.033 0.00 0.00 +0.089 C ATOM 35 C LIG 1 -7.424 0.185 -0.890 0.00 0.00 +0.017 C ATOM 36 C LIG 1 -7.140 1.686 -1.067 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -6.923 2.357 0.286 0.00 0.00 +0.016 C ATOM 38 C LIG 1 -5.850 1.635 1.100 0.00 0.00 +0.085 C BRANCH 35 39 ATOM 39 C LIG 1 -7.530 -0.542 -2.240 0.00 0.00 +0.123 C BRANCH 39 40 ATOM 40 C LIG 1 -8.713 -0.124 -3.006 0.00 0.00 +0.063 C ATOM 41 N LIG 1 -9.644 0.203 -3.616 0.00 0.00 -0.197 NA ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 9