REMARK Name = BDB037672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.012 -2.438 0.920 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.823 -1.441 0.391 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.681 -0.087 0.673 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.403 0.578 -0.353 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.172 -0.301 -1.011 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.212 0.346 1.807 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.488 -0.505 1.704 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.910 -1.506 -0.455 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.149 -2.019 1.661 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.932 -2.835 2.161 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.915 -2.531 -0.721 0.00 0.00 +0.114 C ATOM 12 C LIG 1 -2.531 -3.508 -1.834 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -3.604 -4.570 -2.004 0.00 0.00 +0.162 C ATOM 14 O LIG 1 -3.889 -5.184 -0.748 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 -4.488 -4.273 0.170 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -3.505 -3.174 0.541 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 6 17 ATOM 17 C LIG 1 0.465 1.868 1.961 0.00 0.00 -0.001 C ATOM 18 C LIG 1 -0.796 2.624 2.417 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -0.810 2.527 3.943 0.00 0.00 +0.000 C ATOM 20 C LIG 1 0.613 2.173 4.360 0.00 0.00 +0.000 C ATOM 21 C LIG 1 1.437 2.259 3.084 0.00 0.00 +0.004 C ENDBRANCH 6 17 BRANCH 7 22 ATOM 22 N LIG 1 2.282 -0.152 0.524 0.00 0.00 -0.299 N ATOM 23 H LIG 1 1.860 -0.310 -0.382 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 3.632 0.096 0.594 0.00 0.00 +0.245 C ATOM 25 O LIG 1 4.278 0.087 1.633 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 4.305 0.381 -0.702 0.00 0.00 +0.037 A ATOM 27 C LIG 1 5.646 0.007 -0.853 0.00 0.00 +0.025 A ATOM 28 C LIG 1 6.325 0.256 -2.057 0.00 0.00 +0.056 A ATOM 29 C LIG 1 5.642 0.907 -3.097 0.00 0.00 +0.012 A ATOM 30 C LIG 1 4.310 1.296 -2.942 0.00 0.00 +0.001 A ATOM 31 C LIG 1 3.641 1.038 -1.745 0.00 0.00 +0.013 A BRANCH 28 32 ATOM 32 C LIG 1 7.774 -0.134 -2.211 0.00 0.00 +0.417 C ATOM 33 F LIG 1 8.133 -0.349 -3.509 0.00 0.00 -0.166 F ATOM 34 F LIG 1 8.621 0.824 -1.745 0.00 0.00 -0.166 F ATOM 35 F LIG 1 8.094 -1.278 -1.546 0.00 0.00 -0.166 F ENDBRANCH 28 32 ENDBRANCH 24 26 ENDBRANCH 7 22 BRANCH 4 36 ATOM 36 C LIG 1 -1.344 1.982 -0.799 0.00 0.00 +0.268 C ATOM 37 N LIG 1 -2.550 2.692 -0.940 0.00 0.00 -0.280 N ATOM 38 O LIG 1 -0.253 2.496 -1.051 0.00 0.00 -0.268 OA BRANCH 37 39 ATOM 39 C LIG 1 -2.516 4.005 -1.550 0.00 0.00 +0.078 C ATOM 40 C LIG 1 -1.757 5.146 -0.920 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -3.252 5.183 -0.961 0.00 0.00 +0.024 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -3.875 2.089 -0.746 0.00 0.00 +0.227 C BRANCH 42 43 ATOM 43 C LIG 1 -4.444 1.522 -1.983 0.00 0.00 +0.082 C ATOM 44 N LIG 1 -4.932 1.088 -2.944 0.00 0.00 -0.195 NA ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 4 36 BRANCH 1 46 ATOM 45 C LIG 1 0.948 -4.183 -0.563 0.00 0.00 +0.025 C ATOM 46 C LIG 1 0.003 -3.859 0.590 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 10