REMARK Name = BDB009952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.965 -1.249 -0.743 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.829 -0.932 -0.012 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.219 -1.696 -0.490 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.364 -2.471 -1.479 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.289 -3.396 -2.196 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.569 -3.500 -1.837 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.236 -2.790 -0.883 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.574 -1.843 -0.187 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.687 -2.189 -1.626 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.796 -2.031 0.208 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.670 -1.083 -0.086 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.374 -1.570 -0.300 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.305 -0.695 -0.536 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.554 0.682 -0.588 0.00 0.00 +0.015 A ATOM 15 C LIG 1 4.844 1.188 -0.375 0.00 0.00 -0.050 A ATOM 16 C LIG 1 5.090 2.668 -0.390 0.00 0.00 +0.044 C ATOM 17 C LIG 1 5.890 0.299 -0.101 0.00 0.00 +0.006 A ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 C LIG 1 -2.419 -4.508 -2.564 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -2.057 -5.257 -3.455 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -3.699 -4.481 -2.092 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -3.761 -3.808 -1.375 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.212 -1.077 0.773 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.850 -0.130 0.787 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.663 -1.060 0.958 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -4.218 -2.390 1.451 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.362 -0.546 -0.273 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.260 0.912 -0.656 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.565 0.358 -0.155 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 29 ATOM 29 C LIG 1 0.794 -0.071 1.164 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 0.149 1.282 0.936 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -0.222 2.031 2.065 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -0.829 3.283 1.931 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -1.067 3.826 0.662 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -0.695 3.085 -0.467 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.088 1.833 -0.333 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -1.748 5.166 0.513 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -3.101 5.045 0.422 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.515 6.003 1.561 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.355 5.843 -0.601 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9