REMARK Name = BDB006206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.502 -0.336 -0.812 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -1.541 -0.217 0.213 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.330 -0.211 -0.462 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.175 -0.058 -0.277 0.00 0.00 +0.099 C ATOM 5 N LIG 1 1.627 -0.291 -1.718 0.00 0.00 -0.252 N ATOM 6 C LIG 1 0.542 -0.512 -2.616 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.566 -0.760 -3.811 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.637 -0.454 -1.792 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.927 -0.663 -2.011 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.992 -0.351 -2.150 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.038 -0.685 -1.279 0.00 0.00 +0.046 A ATOM 12 C LIG 1 5.367 -0.723 -1.719 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 6.609 -1.126 -0.595 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 5.674 -0.432 -3.041 0.00 0.00 +0.142 A ATOM 15 F LIG 1 6.941 -0.458 -3.477 0.00 0.00 -0.204 F ATOM 16 C LIG 1 4.662 -0.105 -3.928 0.00 0.00 +0.041 A ATOM 17 C LIG 1 3.334 -0.066 -3.484 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 1.504 -1.218 0.676 0.00 0.00 -0.019 A ATOM 19 C LIG 1 1.555 -2.553 0.209 0.00 0.00 +0.007 A ATOM 20 C LIG 1 1.851 -3.619 1.064 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.091 -3.378 2.411 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 2.453 -4.684 3.468 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.028 -2.081 2.908 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.731 -1.016 2.050 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -4.542 0.925 -0.287 0.00 0.00 +0.145 A ATOM 26 C LIG 1 -3.910 -0.233 -0.761 0.00 0.00 +0.107 A ATOM 27 C LIG 1 -4.662 -1.297 -1.286 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -6.053 -1.251 -1.242 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -6.690 -0.138 -0.701 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -5.941 0.948 -0.235 0.00 0.00 +0.048 A BRANCH 25 32 ATOM 31 C LIG 1 -4.377 3.258 0.183 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -3.745 1.994 0.023 0.00 0.00 -0.493 OA ENDBRANCH 25 32 ENDBRANCH 1 26 BRANCH 2 33 ATOM 33 C LIG 1 -1.800 -0.230 1.702 0.00 0.00 +0.032 C ATOM 34 C LIG 1 -2.035 1.144 2.317 0.00 0.00 +0.014 C ATOM 35 C LIG 1 -2.855 -1.242 2.147 0.00 0.00 +0.014 C ENDBRANCH 2 33 BRANCH 4 36 ATOM 36 C LIG 1 1.395 1.426 0.173 0.00 0.00 +0.069 C BRANCH 36 37 ATOM 37 C LIG 1 2.797 2.050 0.188 0.00 0.00 +0.143 C BRANCH 37 38 ATOM 38 O LIG 1 2.605 3.474 0.326 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 2.415 3.623 1.274 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 3.726 1.635 1.333 0.00 0.00 +0.187 C BRANCH 40 41 ATOM 41 O LIG 1 3.126 1.999 2.579 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 3.812 1.881 3.262 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10