REMARK Name = BDB041667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.970 -1.946 -0.866 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.027 -1.075 -0.548 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.866 0.232 -0.128 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.130 0.837 -0.338 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -4.035 -0.057 -0.748 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.515 2.267 -0.212 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.523 0.797 0.218 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.457 -0.362 0.497 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.404 -1.259 -0.672 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.332 -1.491 -0.563 0.00 0.00 +0.242 C ATOM 11 O LIG 1 1.345 -2.026 -1.028 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.708 1.713 1.428 0.00 0.00 -0.016 A ATOM 13 C LIG 1 -0.314 3.075 1.416 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.608 3.878 2.528 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -1.242 3.356 3.656 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.593 2.015 3.695 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.327 1.203 2.596 0.00 0.00 +0.006 A BRANCH 13 18 ATOM 18 N LIG 1 0.404 3.596 0.312 0.00 0.00 -0.284 N ATOM 19 H LIG 1 0.867 2.915 -0.292 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 0.626 4.929 -0.001 0.00 0.00 +0.232 C ATOM 21 O LIG 1 0.144 5.898 0.583 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 1.532 5.124 -1.204 0.00 0.00 +0.204 C ATOM 23 CL LIG 1 3.166 5.513 -0.637 0.00 0.00 -0.116 Cl ENDBRANCH 20 22 ENDBRANCH 13 18 ENDBRANCH 7 12 BRANCH 9 24 ATOM 24 C LIG 1 -4.183 -2.446 -0.604 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -3.697 -3.589 0.040 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -4.485 -4.739 0.114 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -5.766 -4.747 -0.437 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.269 -3.600 -1.048 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -5.486 -2.447 -1.124 0.00 0.00 +0.028 A ENDBRANCH 9 24 BRANCH 8 30 ATOM 30 N LIG 1 1.879 -0.013 0.657 0.00 0.00 -0.299 N ATOM 31 H LIG 1 2.435 -0.727 1.110 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 2.552 0.856 -0.171 0.00 0.00 +0.245 C ATOM 33 O LIG 1 2.016 1.718 -0.858 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 4.029 0.716 -0.173 0.00 0.00 +0.037 A ATOM 35 C LIG 1 4.631 -0.544 -0.289 0.00 0.00 +0.025 A ATOM 36 C LIG 1 6.031 -0.662 -0.297 0.00 0.00 +0.056 A ATOM 37 C LIG 1 6.811 0.502 -0.209 0.00 0.00 +0.012 A ATOM 38 C LIG 1 6.208 1.758 -0.109 0.00 0.00 +0.001 A ATOM 39 C LIG 1 4.817 1.866 -0.096 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 6.678 -2.018 -0.443 0.00 0.00 +0.417 C ATOM 41 F LIG 1 7.961 -2.054 0.015 0.00 0.00 -0.166 F ATOM 42 F LIG 1 6.014 -2.992 0.240 0.00 0.00 -0.166 F ATOM 43 F LIG 1 6.729 -2.433 -1.738 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 8 30 BRANCH 1 45 ATOM 44 C LIG 1 -0.571 -4.364 -1.412 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -1.080 -3.006 -1.880 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8