REMARK Name = BDB017935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.660 0.242 -0.971 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.706 1.167 -0.482 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.420 0.731 -0.219 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.726 1.484 0.303 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.787 0.603 0.385 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.428 -0.745 -0.052 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.695 2.657 0.619 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.018 -0.582 -0.424 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.918 -1.488 -0.932 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.560 -2.759 -1.146 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.228 -1.085 -1.210 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.265 -1.199 -1.261 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.974 -2.415 -1.247 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.739 -2.818 -2.347 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.801 -2.013 -3.481 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.753 -2.504 -4.826 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.099 -0.814 -3.530 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.334 -0.412 -2.431 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.084 0.717 -1.272 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.629 1.291 0.024 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.233 2.539 0.001 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 5.592 2.781 1.241 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.254 1.749 2.067 0.00 0.00 -0.339 N ATOM 24 C LIG 1 5.502 1.700 3.485 0.00 0.00 +0.150 C ATOM 25 C LIG 1 4.645 0.788 1.313 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 5.636 -1.379 -1.041 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.071 -0.275 -1.930 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 3.918 1.776 -2.238 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 4.493 2.493 -1.898 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.629 -1.655 1.038 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -0.938 -1.432 2.259 0.00 0.00 +0.149 C ATOM 32 C LIG 1 0.403 -2.147 2.370 0.00 0.00 +0.191 C ATOM 33 O LIG 1 0.608 -2.448 3.760 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -0.633 -2.244 4.448 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -1.699 -2.098 3.388 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -3.089 0.956 0.921 0.00 0.00 +0.146 C BRANCH 36 37 ATOM 37 C LIG 1 -4.070 1.409 -0.133 0.00 0.00 -0.030 A ATOM 38 C LIG 1 -3.892 2.636 -0.791 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -4.785 3.046 -1.784 0.00 0.00 +0.019 A ATOM 40 C LIG 1 -5.869 2.234 -2.131 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -6.058 1.014 -1.475 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -5.167 0.607 -0.480 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -6.782 2.651 -3.154 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -7.522 2.990 -3.981 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10