REMARK Name = BDB005864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.537 1.762 1.048 0.00 0.00 +0.154 A ATOM 2 N LIG 1 -0.458 0.599 0.296 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -1.409 -0.284 0.780 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -1.841 0.316 1.959 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -2.738 -0.333 2.807 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.162 -1.581 2.392 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.779 -2.158 1.228 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.925 -1.523 0.382 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -1.296 1.558 2.113 0.00 0.00 -0.228 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.100 -2.385 3.210 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.771 -1.849 4.244 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.797 -0.907 4.589 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.542 -2.822 4.752 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.312 -2.698 5.691 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.324 -3.971 4.040 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.371 -3.637 3.027 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.682 -2.188 -0.889 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -2.030 -1.602 -2.114 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -1.776 -2.276 -3.304 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -2.169 -1.556 -4.812 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -1.190 -3.530 -3.244 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.857 -4.144 -2.085 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.131 -3.469 -0.941 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -0.139 4.144 1.743 0.00 0.00 +0.063 C ATOM 25 C LIG 1 0.170 3.065 0.698 0.00 0.00 +0.207 C ATOM 26 F LIG 1 1.527 2.848 0.767 0.00 0.00 -0.227 F BRANCH 25 27 ATOM 27 C LIG 1 -0.231 3.608 -0.684 0.00 0.00 +0.085 A ATOM 28 N LIG 1 -1.485 3.366 -1.156 0.00 0.00 -0.256 NA ATOM 29 C LIG 1 -1.808 3.860 -2.372 0.00 0.00 +0.111 A ATOM 30 C LIG 1 -0.937 4.587 -3.162 0.00 0.00 +0.020 A ATOM 31 C LIG 1 0.342 4.829 -2.678 0.00 0.00 +0.003 A ATOM 32 C LIG 1 0.702 4.338 -1.426 0.00 0.00 +0.027 A ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 0.500 0.341 -0.770 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.535 -0.755 -0.441 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.470 -0.323 0.707 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.781 -1.099 0.674 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.580 -0.790 -0.604 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.536 -1.941 -0.918 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.670 -0.469 -1.805 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.318 -1.167 -1.706 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6