REMARK Name = BDB027369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.260 -0.377 -1.038 0.00 0.00 +0.071 A ATOM 2 N LIG 1 1.714 -1.483 -0.486 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.368 -1.515 -0.334 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.523 -0.509 -0.718 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.058 0.631 -1.291 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.458 0.683 -1.455 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.573 -0.430 -1.406 0.00 0.00 +0.155 A ATOM 8 C LIG 1 5.878 0.773 -1.265 0.00 0.00 +0.165 A ATOM 9 F LIG 1 6.545 1.937 -1.243 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.487 0.807 -1.142 0.00 0.00 +0.052 A ATOM 11 C LIG 1 3.733 -0.376 -1.162 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.446 -1.584 -1.296 0.00 0.00 +0.014 A ATOM 13 C LIG 1 5.843 -1.616 -1.418 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 8.668 -1.537 -1.622 0.00 0.00 +0.277 C ATOM 15 O LIG 1 7.932 -0.326 -1.520 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.908 -0.618 -0.573 0.00 0.00 -0.326 N ATOM 17 C LIG 1 -2.447 -1.018 0.757 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -3.377 -2.281 0.719 0.00 0.00 +0.075 C ATOM 19 C LIG 1 -4.493 -2.057 -0.339 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -4.109 -1.137 -1.503 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -2.613 -1.095 -1.771 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 -4.028 -2.533 2.095 0.00 0.00 +0.064 A ATOM 23 N LIG 1 -3.750 -1.669 3.104 0.00 0.00 -0.235 NA ATOM 24 C LIG 1 -4.322 -1.912 4.309 0.00 0.00 +0.165 A ATOM 25 CL LIG 1 -3.915 -0.767 5.520 0.00 0.00 -0.059 Cl ATOM 26 C LIG 1 -5.161 -2.980 4.571 0.00 0.00 +0.160 A ATOM 27 F LIG 1 -5.702 -3.178 5.781 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -5.439 -3.863 3.541 0.00 0.00 +0.043 A ATOM 29 C LIG 1 -4.866 -3.641 2.289 0.00 0.00 +0.028 A ENDBRANCH 18 22 BRANCH 18 30 ATOM 30 N LIG 1 -2.595 -3.491 0.337 0.00 0.00 -0.319 NA ATOM 31 H LIG 1 -1.925 -3.681 1.086 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 -2.024 -3.277 -0.477 0.00 0.00 +0.119 HD ENDBRANCH 18 30 ENDBRANCH 4 16 BRANCH 5 33 ATOM 33 C LIG 1 -0.748 1.852 -1.666 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -0.696 2.856 -0.621 0.00 0.00 -0.310 N ATOM 35 C LIG 1 0.178 3.905 -0.548 0.00 0.00 +0.166 A ATOM 36 C LIG 1 -0.199 4.600 0.590 0.00 0.00 +0.147 A ATOM 37 C LIG 1 0.552 5.743 0.908 0.00 0.00 +0.147 A ATOM 38 N LIG 1 1.591 6.077 0.108 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 1.839 5.309 -0.975 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -1.276 3.991 1.205 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 1.187 4.201 -1.386 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 -1.548 2.948 0.448 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 0.295 6.540 2.018 0.00 0.00 -0.341 N ATOM 44 H LIG 1 1.113 7.057 2.310 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -0.242 6.062 2.733 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8