REMARK Name = BDB021697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.095 0.198 0.382 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.725 -1.047 0.482 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.883 -2.123 0.622 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -0.930 -1.970 0.354 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.951 -1.144 0.448 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 2.190 -0.375 0.637 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.227 -0.825 1.643 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -0.003 0.065 1.819 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -0.644 0.490 0.487 0.00 0.00 +0.080 C ATOM 10 C LIG 1 0.170 0.078 -0.743 0.00 0.00 +0.038 C ATOM 11 C LIG 1 1.645 0.381 -0.486 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 3.478 0.090 1.188 0.00 0.00 +0.054 C ATOM 13 C LIG 1 3.370 1.388 1.999 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 4.626 0.130 0.146 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 5.924 1.295 -1.673 0.00 0.00 +0.004 C ATOM 16 C LIG 1 4.794 1.423 -0.660 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 -2.229 -3.466 0.877 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -1.208 -4.421 0.771 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -1.456 -5.784 1.014 0.00 0.00 +0.057 A ATOM 20 C LIG 1 -2.745 -6.182 1.388 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -3.763 -5.237 1.504 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.506 -3.887 1.252 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 -0.336 -6.788 0.910 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -0.768 -8.064 0.710 0.00 0.00 -0.166 F ATOM 25 F LIG 1 0.431 -6.824 2.034 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.520 -6.521 -0.116 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 -2.973 1.357 0.149 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 -2.877 1.885 -1.271 0.00 0.00 -0.009 A ATOM 29 C LIG 1 -2.215 3.079 -1.647 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -2.188 3.430 -3.005 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -2.795 2.631 -3.978 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.445 1.462 -3.612 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.484 1.094 -2.272 0.00 0.00 +0.007 A BRANCH 29 34 ATOM 34 N LIG 1 -1.602 3.891 -0.662 0.00 0.00 -0.284 N ATOM 35 H LIG 1 -1.670 3.586 0.299 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -0.821 5.024 -0.836 0.00 0.00 +0.232 C ATOM 37 O LIG 1 -0.524 5.547 -1.907 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -0.378 5.671 0.468 0.00 0.00 +0.204 C ATOM 39 CL LIG 1 0.006 4.449 1.705 0.00 0.00 -0.116 Cl ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 10