REMARK Name = BDB005191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.018 -0.516 0.234 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.530 0.938 0.317 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.753 1.228 -0.524 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.963 1.099 -1.888 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -4.215 1.458 -2.405 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -5.234 1.936 -1.560 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -5.013 2.059 -0.191 0.00 0.00 +0.163 A ATOM 8 F LIG 1 -5.966 2.503 0.641 0.00 0.00 -0.202 F ATOM 9 CL LIG 1 -6.759 2.361 -2.240 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -3.774 1.702 0.301 0.00 0.00 +0.075 A ATOM 11 N LIG 1 -3.344 1.734 1.621 0.00 0.00 -0.282 N ATOM 12 H LIG 1 -3.910 2.031 2.405 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.037 1.284 1.742 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.418 1.174 2.789 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.272 1.734 -0.086 0.00 0.00 +0.069 C ATOM 16 C LIG 1 0.890 0.884 0.475 0.00 0.00 +0.150 C ATOM 17 N LIG 1 0.326 -0.459 0.853 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.196 -0.440 1.873 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.275 3.214 0.256 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -0.696 4.139 -0.713 0.00 0.00 +0.162 A ATOM 21 F LIG 1 -1.089 3.705 -1.921 0.00 0.00 -0.202 F ATOM 22 C LIG 1 -0.729 5.504 -0.445 0.00 0.00 +0.159 A ATOM 23 F LIG 1 -1.141 6.365 -1.385 0.00 0.00 -0.202 F ATOM 24 C LIG 1 -0.345 5.987 0.799 0.00 0.00 +0.041 A ATOM 25 C LIG 1 0.070 5.090 1.780 0.00 0.00 +0.003 A ATOM 26 C LIG 1 0.103 3.715 1.512 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 2.007 0.704 -0.575 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.552 -0.563 -0.577 0.00 0.00 -0.311 N ATOM 29 H LIG 1 2.051 -1.221 0.020 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.399 1.612 -1.301 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.626 -0.978 -1.479 0.00 0.00 +0.078 C ATOM 32 C LIG 1 3.922 -2.493 -1.467 0.00 0.00 +0.057 C ATOM 33 C LIG 1 5.438 -2.153 -1.476 0.00 0.00 +0.067 C ATOM 34 C LIG 1 6.091 -2.133 -2.853 0.00 0.00 +0.041 C ATOM 35 C LIG 1 5.049 -0.753 -0.925 0.00 0.00 +0.057 C BRANCH 33 36 ATOM 36 O LIG 1 6.241 -2.947 -0.576 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 6.227 -3.847 -0.944 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 38 ATOM 38 C LIG 1 -1.932 -1.576 0.886 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -0.244 -3.508 1.092 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -1.628 -3.074 0.587 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.692 -3.922 1.317 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -1.730 -3.370 -0.920 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6