REMARK Name = BDB025723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.267 -0.896 -0.198 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.640 0.346 0.053 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.739 0.497 -0.137 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.535 -0.573 -0.587 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.888 -1.796 -0.828 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.588 -2.854 -1.265 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.483 -1.964 -0.638 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.735 -1.715 -2.175 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.944 -1.414 -0.898 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.325 -2.289 0.253 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.204 -3.717 -0.045 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.520 -1.867 1.440 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.848 -2.660 2.709 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.983 -1.856 1.189 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.665 -1.002 0.018 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.415 -1.397 -1.197 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.982 -0.407 -0.793 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.550 0.718 -1.357 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.875 0.899 -1.557 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.706 -0.083 -1.178 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.258 -1.220 -0.622 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.924 -1.354 -0.445 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.062 0.064 -1.392 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.944 -0.902 -0.733 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.408 -0.554 -1.044 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.798 0.755 -0.598 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.708 1.691 -0.557 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.605 1.411 -1.591 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.493 1.378 0.496 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.457 1.061 0.594 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.184 2.686 0.785 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.086 3.218 0.665 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.330 3.533 1.206 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -3.295 3.145 2.145 0.00 0.00 +0.053 A ATOM 35 CL LIG 1 -3.244 1.640 2.992 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -4.345 4.015 2.463 0.00 0.00 +0.021 A ATOM 37 C LIG 1 -4.431 5.271 1.860 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -3.464 5.670 0.942 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -2.415 4.807 0.619 0.00 0.00 +0.014 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5