REMARK Name = BDB025827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.446 -0.682 0.423 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.826 0.591 0.329 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.548 0.703 0.083 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.359 -0.435 -0.074 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.729 -1.682 0.036 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.439 -2.812 -0.113 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.640 -1.811 0.280 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.535 -3.770 2.273 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.809 -3.052 1.121 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.651 -2.978 -0.112 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.950 -4.317 -0.633 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.966 -2.135 -1.140 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.808 -1.960 -2.414 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.644 -0.715 -0.600 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.833 -0.743 0.635 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.363 -1.659 1.660 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.800 -0.313 -0.337 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.344 0.625 -1.192 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.665 0.762 -1.450 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.515 -0.070 -0.831 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.091 -1.019 0.018 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.760 -1.118 0.242 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 6.866 0.030 -1.095 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.386 1.278 -1.663 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.495 1.844 -0.760 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.599 0.946 -0.558 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.226 -0.440 -0.626 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.771 -0.709 -0.211 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.673 1.703 0.535 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.629 1.421 0.746 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.353 3.040 0.511 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.254 3.537 0.298 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.467 3.955 0.858 0.00 0.00 +0.057 A ATOM 34 C LIG 1 -3.695 3.974 0.181 0.00 0.00 +0.071 A ATOM 35 CL LIG 1 -3.979 2.940 -1.182 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 -4.685 4.876 0.603 0.00 0.00 +0.060 A ATOM 37 CL LIG 1 -6.239 4.971 -0.153 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -4.444 5.750 1.670 0.00 0.00 +0.021 A ATOM 39 C LIG 1 -3.213 5.741 2.322 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -2.225 4.849 1.915 0.00 0.00 +0.014 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5