REMARK Name = BDB008788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.306 -0.947 -0.154 0.00 0.00 +0.163 A ATOM 2 N LIG 1 0.173 -0.139 -0.077 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.930 -0.964 0.062 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.386 -2.233 0.155 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.095 -3.353 0.353 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.404 -3.113 0.484 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -3.024 -1.915 0.401 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.312 -0.799 0.163 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.963 -2.216 -0.004 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 3.230 -2.441 -1.888 0.00 0.00 +0.046 C ATOM 11 C LIG 1 3.636 -1.201 -1.132 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.694 -0.487 -0.364 0.00 0.00 +0.109 A ATOM 13 N LIG 1 2.991 0.658 0.296 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.261 1.097 0.239 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.266 0.448 -0.450 0.00 0.00 +0.024 A ATOM 16 C LIG 1 4.976 -0.739 -1.137 0.00 0.00 -0.038 A BRANCH 16 17 ATOM 17 C LIG 1 6.090 -1.478 -1.873 0.00 0.00 +0.013 C ATOM 18 C LIG 1 6.331 -0.847 -3.246 0.00 0.00 +0.012 C ATOM 19 C LIG 1 7.403 -1.558 -1.083 0.00 0.00 +0.012 C ENDBRANCH 16 17 ENDBRANCH 1 12 BRANCH 6 20 ATOM 20 C LIG 1 -3.307 -4.292 0.735 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -4.521 -4.267 0.863 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -2.648 -5.471 0.814 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -3.353 -6.128 0.981 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.941 0.430 0.050 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -2.607 0.936 -0.761 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -4.397 0.577 0.202 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -4.868 0.226 1.612 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -5.207 -0.165 -0.860 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -4.956 0.244 -2.339 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -6.464 0.032 -2.580 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -6.670 0.319 -1.079 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.155 1.312 -0.226 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.255 2.086 1.072 0.00 0.00 -0.028 A ATOM 34 C LIG 1 1.089 3.214 1.129 0.00 0.00 +0.006 A ATOM 35 C LIG 1 1.185 3.983 2.292 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.431 3.655 3.426 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.411 2.537 3.371 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.505 1.769 2.206 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 0.550 4.468 4.690 0.00 0.00 +0.417 C ATOM 40 F LIG 1 1.541 4.016 5.508 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.832 5.781 4.455 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.587 4.465 5.441 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10