REMARK Name = BDB023510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.624 -1.102 1.161 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.138 0.216 1.093 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.923 0.440 0.463 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.226 1.711 0.245 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.990 1.417 -0.347 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.062 0.013 -0.759 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.693 2.790 0.552 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.162 -0.571 -0.108 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.622 -1.865 -0.056 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.085 -2.865 -0.592 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.838 -2.135 0.576 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.988 -0.160 -2.291 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.024 0.520 -3.066 0.00 0.00 +0.010 A ATOM 14 C LIG 1 0.048 0.338 -4.450 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.834 -0.533 -5.083 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.742 -0.757 -6.786 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.787 -1.226 -4.343 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.860 -1.043 -2.958 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.964 -1.450 1.816 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.550 -0.380 2.745 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 6.855 -1.220 -2.318 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.161 -1.653 -1.131 0.00 0.00 -0.274 N ATOM 23 N LIG 1 6.309 -2.917 -0.702 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.542 -2.971 0.389 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.890 -1.744 0.669 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.333 -0.908 -0.343 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 3.761 -2.612 2.631 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 3.003 -2.423 3.207 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -2.313 -0.492 -0.301 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.448 -0.796 1.079 0.00 0.00 +0.179 C BRANCH 30 31 ATOM 31 C LIG 1 -3.897 -1.154 1.349 0.00 0.00 +0.070 C ATOM 32 C LIG 1 -4.930 -0.048 1.163 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -4.586 -0.505 2.547 0.00 0.00 +0.019 C BRANCH 31 34 ATOM 34 C LIG 1 -4.311 -2.533 0.945 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -4.660 -2.797 -0.196 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 -4.263 -3.469 1.933 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -4.053 -3.244 2.893 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -4.583 -4.401 1.705 0.00 0.00 +0.145 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 39 ATOM 39 C LIG 1 -1.846 2.428 -0.959 0.00 0.00 +0.166 C BRANCH 39 40 ATOM 40 C LIG 1 -2.276 3.569 -0.057 0.00 0.00 +0.059 A ATOM 41 N LIG 1 -2.368 4.795 -0.636 0.00 0.00 -0.257 NA ATOM 42 C LIG 1 -2.776 5.828 0.142 0.00 0.00 +0.131 A ATOM 43 C LIG 1 -3.123 5.697 1.475 0.00 0.00 +0.059 A ATOM 44 CL LIG 1 -3.637 7.052 2.394 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 -3.053 4.437 2.051 0.00 0.00 +0.023 A ATOM 46 C LIG 1 -2.629 3.357 1.276 0.00 0.00 +0.026 A ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 10