REMARK Name = BDB041715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.951 2.682 -0.446 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.418 2.565 -0.170 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.059 1.368 0.070 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.295 1.730 0.629 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -2.468 3.053 0.656 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.371 0.058 -0.094 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.801 0.233 -1.088 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.390 3.553 -0.014 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.648 1.502 -0.782 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.873 1.497 -0.959 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.417 -0.941 -0.567 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.696 -2.064 0.231 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -2.641 -3.023 -0.165 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -3.323 -2.848 -1.375 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -3.056 -1.742 -2.180 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -2.109 -0.797 -1.782 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 -2.953 -4.196 0.730 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 -4.024 -3.866 1.644 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -4.910 -3.599 1.228 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -3.764 -3.387 2.919 0.00 0.00 +0.263 C ATOM 21 O LIG 1 -2.631 -3.404 3.400 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 -4.988 -2.926 3.724 0.00 0.00 +0.341 C ATOM 23 CL LIG 1 -6.202 -2.176 2.653 0.00 0.00 -0.075 Cl ATOM 24 F LIG 1 -4.669 -2.033 4.701 0.00 0.00 -0.218 F ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 25 ATOM 25 C LIG 1 -1.471 4.859 -0.574 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -2.373 5.785 -0.029 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -2.487 7.063 -0.580 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.720 7.416 -1.689 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.845 6.490 -2.256 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.724 5.211 -1.707 0.00 0.00 +0.028 A ENDBRANCH 8 25 BRANCH 7 31 ATOM 31 N LIG 1 1.675 -0.940 -1.260 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.221 -0.937 -2.111 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 2.260 -1.576 -0.186 0.00 0.00 +0.245 C ATOM 34 O LIG 1 2.009 -1.317 0.984 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 3.283 -2.607 -0.513 0.00 0.00 +0.037 A ATOM 36 C LIG 1 4.292 -2.870 0.424 0.00 0.00 +0.025 A ATOM 37 C LIG 1 5.278 -3.835 0.165 0.00 0.00 +0.056 A ATOM 38 C LIG 1 5.224 -4.550 -1.042 0.00 0.00 +0.012 A ATOM 39 C LIG 1 4.212 -4.302 -1.972 0.00 0.00 +0.001 A ATOM 40 C LIG 1 3.241 -3.335 -1.709 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 6.351 -4.126 1.185 0.00 0.00 +0.417 C ATOM 42 F LIG 1 6.705 -3.035 1.919 0.00 0.00 -0.166 F ATOM 43 F LIG 1 5.968 -5.076 2.081 0.00 0.00 -0.166 F ATOM 44 F LIG 1 7.505 -4.585 0.625 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 2.292 3.677 1.386 0.00 0.00 +0.025 C ATOM 46 C LIG 1 1.765 3.833 -0.036 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9