REMARK Name = BDB009977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.804 -0.561 -0.527 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.785 -1.004 0.313 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -1.101 -1.610 1.517 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.014 -2.003 2.190 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.039 -1.649 1.438 0.00 0.00 +0.147 A ATOM 6 N LIG 1 -2.349 -1.789 1.971 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -3.272 -1.299 1.135 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.596 -0.958 0.317 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -3.057 -0.707 -0.061 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.431 -1.897 1.810 0.00 0.00 +0.053 A ATOM 11 C LIG 1 3.314 -2.580 0.969 0.00 0.00 +0.135 A ATOM 12 F LIG 1 2.902 -3.014 -0.233 0.00 0.00 -0.205 F ATOM 13 C LIG 1 4.634 -2.822 1.342 0.00 0.00 +0.054 A ATOM 14 C LIG 1 5.078 -2.384 2.587 0.00 0.00 +0.021 A ATOM 15 BR LIG 1 6.868 -2.699 3.105 0.00 0.00 -0.050 Br ATOM 16 C LIG 1 4.213 -1.719 3.454 0.00 0.00 +0.016 A ATOM 17 C LIG 1 2.890 -1.483 3.069 0.00 0.00 +0.015 A ENDBRANCH 5 10 BRANCH 1 18 ATOM 18 N LIG 1 -1.559 -0.006 -1.776 0.00 0.00 -0.324 N ATOM 19 H LIG 1 -0.923 -0.608 -2.289 0.00 0.00 +0.148 HD BRANCH 18 21 ATOM 20 C LIG 1 -3.503 1.542 -2.057 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -2.654 0.424 -2.654 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 C LIG 1 -3.473 -0.748 -3.127 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -3.998 -0.805 -4.540 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -2.901 -1.739 -4.112 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 7 25 ATOM 25 C LIG 1 -4.716 -1.423 1.543 0.00 0.00 +0.375 C ATOM 26 O LIG 1 -5.688 -1.053 0.903 0.00 0.00 -0.242 OA BRANCH 25 27 ATOM 27 O LIG 1 -4.891 -2.014 2.747 0.00 0.00 -0.475 OA ATOM 28 H LIG 1 -5.862 -2.023 2.870 0.00 0.00 +0.296 HD ENDBRANCH 25 27 ENDBRANCH 7 25 BRANCH 8 29 ATOM 29 C LIG 1 1.439 -0.196 -0.595 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 1.799 1.158 -0.029 0.00 0.00 -0.028 A ATOM 31 C LIG 1 0.858 2.198 -0.009 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.186 3.445 0.528 0.00 0.00 +0.013 A ATOM 33 C LIG 1 2.461 3.679 1.060 0.00 0.00 +0.055 A ATOM 34 C LIG 1 3.405 2.643 1.031 0.00 0.00 +0.013 A ATOM 35 C LIG 1 3.078 1.396 0.492 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 2.833 5.025 1.632 0.00 0.00 +0.417 C ATOM 37 F LIG 1 1.765 5.844 1.841 0.00 0.00 -0.166 F ATOM 38 F LIG 1 3.468 4.927 2.834 0.00 0.00 -0.166 F ATOM 39 F LIG 1 3.680 5.716 0.820 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9