REMARK Name = BDB028072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.344 0.457 -1.388 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.912 1.624 -0.710 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.619 1.732 -0.163 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.767 0.645 -0.328 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.645 0.460 0.126 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.983 -0.879 -0.342 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.090 -1.467 -1.019 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.209 -2.557 -1.548 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.191 -0.495 -1.000 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.460 -0.620 -1.537 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.277 -1.438 -0.158 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.248 -0.764 0.609 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.571 -1.238 0.792 0.00 0.00 -0.035 A ATOM 14 C LIG 1 -4.880 -2.456 0.163 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.933 -3.159 -0.581 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.643 -2.654 -0.736 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.641 -0.409 1.662 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -6.939 -1.115 2.155 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.752 -0.588 3.494 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.352 -0.356 3.195 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.907 1.013 1.114 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -5.776 1.198 -0.361 0.00 0.00 +0.138 A ATOM 23 N LIG 1 -6.664 0.797 -1.322 0.00 0.00 -0.260 N ATOM 24 C LIG 1 -6.127 1.167 -2.517 0.00 0.00 +0.229 A ATOM 25 N LIG 1 -4.989 1.784 -2.314 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -4.769 1.807 -0.959 0.00 0.00 -0.134 NA BRANCH 23 27 ATOM 27 C LIG 1 -7.925 0.127 -1.150 0.00 0.00 +0.450 C ATOM 28 F LIG 1 -8.677 0.732 -0.196 0.00 0.00 -0.185 F ATOM 29 F LIG 1 -7.741 -1.156 -0.747 0.00 0.00 -0.185 F ENDBRANCH 23 27 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 1.168 2.975 0.555 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.596 2.696 1.760 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.170 3.858 0.813 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.229 3.664 -0.149 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 4.744 0.384 -1.966 0.00 0.00 +0.119 C BRANCH 34 38 ATOM 35 C LIG 1 7.080 -1.283 2.079 0.00 0.00 +0.009 C ATOM 36 C LIG 1 6.965 -0.132 1.081 0.00 0.00 +0.000 C ATOM 37 C LIG 1 5.905 -0.443 0.009 0.00 0.00 +0.088 C ATOM 38 N LIG 1 5.794 0.656 -0.967 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 7.081 0.882 -1.642 0.00 0.00 +0.085 C ATOM 40 C LIG 1 8.178 1.237 -0.638 0.00 0.00 +0.016 C ATOM 41 C LIG 1 8.321 0.159 0.430 0.00 0.00 +0.006 C ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 8