REMARK Name = BDB016446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.788 0.987 -0.402 0.00 0.00 +0.161 A ATOM 2 N LIG 1 -3.209 1.613 -1.440 0.00 0.00 -0.227 NA ATOM 3 C LIG 1 -2.191 0.991 -2.052 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.704 -0.267 -1.664 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -0.592 -0.877 -2.333 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.080 -0.217 -3.458 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -0.566 1.029 -3.846 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -2.414 -0.819 -0.598 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -1.603 1.623 -3.133 0.00 0.00 +0.028 A ATOM 10 N LIG 1 -3.444 -0.226 0.042 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -5.121 1.634 1.663 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -4.915 1.664 0.262 0.00 0.00 +0.031 A ATOM 13 C LIG 1 -5.847 2.374 -0.528 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -6.956 3.010 0.033 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -7.164 2.954 1.404 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.256 2.272 2.212 0.00 0.00 +0.013 A BRANCH 11 18 ATOM 17 F LIG 1 -2.843 1.199 2.335 0.00 0.00 -0.166 F ATOM 18 C LIG 1 -4.154 0.948 2.606 0.00 0.00 +0.418 C ATOM 19 F LIG 1 -4.319 1.361 3.901 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -4.304 -0.404 2.653 0.00 0.00 -0.166 F ENDBRANCH 11 18 ENDBRANCH 1 12 BRANCH 5 21 ATOM 21 N LIG 1 -0.145 -2.154 -1.949 0.00 0.00 -0.339 N ATOM 22 H LIG 1 -0.320 -2.332 -0.964 0.00 0.00 +0.146 HD BRANCH 21 23 ATOM 23 C LIG 1 1.183 -2.654 -2.301 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 2.209 -2.193 -1.292 0.00 0.00 -0.030 A ATOM 25 C LIG 1 2.423 -2.921 -0.114 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.353 -2.485 0.835 0.00 0.00 +0.009 A ATOM 27 C LIG 1 4.089 -1.306 0.639 0.00 0.00 -0.018 A ATOM 28 C LIG 1 3.863 -0.579 -0.540 0.00 0.00 +0.009 A ATOM 29 C LIG 1 2.936 -1.014 -1.492 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 5.063 -0.844 1.641 0.00 0.00 -0.018 A ATOM 31 C LIG 1 4.985 0.450 2.182 0.00 0.00 +0.010 A ATOM 32 C LIG 1 5.909 0.891 3.135 0.00 0.00 +0.020 A ATOM 33 C LIG 1 6.926 0.040 3.556 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 8.065 0.580 4.726 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 7.026 -1.247 3.035 0.00 0.00 +0.020 A ATOM 36 C LIG 1 6.099 -1.685 2.084 0.00 0.00 +0.010 A ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 5 21 TORSDOF 6