REMARK Name = BDB008048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.553 0.707 -0.223 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.294 -0.850 -1.187 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.838 0.094 -0.258 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -1.951 0.392 0.610 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.022 -0.409 0.213 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.272 -0.393 0.846 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.439 0.482 1.920 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.405 1.308 2.341 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -5.958 0.538 2.732 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.164 1.273 1.692 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.599 -1.141 -0.863 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.171 -1.795 -1.381 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -0.617 -1.461 -2.312 0.00 0.00 +0.356 C ATOM 14 O LIG 1 0.545 -1.270 -2.643 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -1.482 -2.297 -2.956 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -0.235 -4.215 -3.759 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -0.970 -2.941 -4.132 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.519 2.272 -0.233 0.00 0.00 +0.239 C ATOM 19 N LIG 1 1.102 2.916 0.839 0.00 0.00 -0.309 N ATOM 20 H LIG 1 1.105 2.363 1.695 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -0.021 2.885 -1.156 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 1.114 4.373 1.040 0.00 0.00 +0.026 C ATOM 23 C LIG 1 1.922 4.661 2.320 0.00 0.00 +0.031 C ATOM 24 C LIG 1 1.805 5.093 -0.129 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -0.310 4.915 1.229 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 1.440 -0.034 0.712 0.00 0.00 -0.284 N ATOM 27 C LIG 1 1.391 0.114 2.079 0.00 0.00 +0.329 C ATOM 28 O LIG 1 0.762 0.970 2.687 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 2.341 -1.045 0.162 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 1.826 -2.467 0.151 0.00 0.00 +0.005 A ATOM 31 C LIG 1 2.578 -3.424 -0.548 0.00 0.00 +0.131 A ATOM 32 F LIG 1 3.703 -3.050 -1.174 0.00 0.00 -0.205 F ATOM 33 C LIG 1 2.200 -4.761 -0.604 0.00 0.00 +0.077 A ATOM 34 C LIG 1 1.047 -5.156 0.054 0.00 0.00 +0.126 A ATOM 35 F LIG 1 0.663 -6.438 0.003 0.00 0.00 -0.205 F ATOM 36 C LIG 1 0.283 -4.242 0.769 0.00 0.00 +0.039 A ATOM 37 C LIG 1 0.675 -2.901 0.826 0.00 0.00 +0.011 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9