REMARK Name = BDB009967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.487 -2.265 -0.610 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -0.627 -1.172 -0.606 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.657 -1.644 -0.400 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.495 -3.014 -0.292 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.497 -3.890 -0.119 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.694 -3.276 -0.086 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.954 -1.958 -0.192 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.934 -1.089 -0.335 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.807 -3.381 -0.418 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 -6.135 -0.667 0.435 0.00 0.00 +0.047 C ATOM 11 C LIG 1 -5.196 -1.472 -0.412 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -3.825 -1.483 -0.130 0.00 0.00 +0.137 A ATOM 13 F LIG 1 -3.375 -0.746 0.896 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -2.925 -2.242 -0.886 0.00 0.00 +0.053 A ATOM 15 C LIG 1 -3.432 -3.041 -1.919 0.00 0.00 +0.014 A ATOM 16 C LIG 1 -4.800 -3.054 -2.204 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -5.678 -2.272 -1.454 0.00 0.00 +0.006 A ENDBRANCH 1 14 BRANCH 6 18 ATOM 18 C LIG 1 3.865 -4.205 0.095 0.00 0.00 +0.375 C ATOM 19 O LIG 1 5.037 -3.877 0.165 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 3.449 -5.501 0.180 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 2.467 -5.546 0.103 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 2.180 0.272 -0.432 0.00 0.00 -0.324 N ATOM 23 H LIG 1 1.488 0.831 0.049 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 3.539 0.750 -0.186 0.00 0.00 +0.072 C ATOM 25 C LIG 1 3.838 0.796 1.313 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 3.616 2.145 -0.766 0.00 0.00 +0.009 C ATOM 27 C LIG 1 4.909 2.664 -1.347 0.00 0.00 +0.005 C ATOM 28 C LIG 1 3.756 2.341 -2.256 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 29 ATOM 29 C LIG 1 -0.982 0.194 -0.983 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -0.877 1.212 0.133 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -0.986 0.887 1.492 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -0.876 1.875 2.475 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -0.658 3.214 2.125 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -0.572 3.548 0.767 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.684 2.560 -0.215 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -0.567 4.279 3.191 0.00 0.00 +0.417 C ATOM 37 F LIG 1 0.132 5.378 2.790 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.790 4.734 3.575 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.047 3.844 4.325 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9