REMARK Name = BDB048952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.354 -0.356 -0.963 0.00 0.00 +0.131 A ATOM 2 C LIG 1 1.216 0.730 -1.139 0.00 0.00 +0.051 A ATOM 3 C LIG 1 2.052 0.804 -2.266 0.00 0.00 -0.024 A ATOM 4 C LIG 1 2.023 -0.242 -3.197 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.173 -1.327 -2.998 0.00 0.00 +0.127 A ATOM 6 F LIG 1 1.167 -2.325 -3.892 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.342 -1.400 -1.888 0.00 0.00 +0.084 A ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -0.401 -0.367 0.188 0.00 0.00 -0.456 OA BRANCH 8 14 ATOM 9 C LIG 1 -4.851 0.018 -1.936 0.00 0.00 +0.047 C ATOM 10 C LIG 1 -3.928 -0.587 -0.918 0.00 0.00 -0.005 A ATOM 11 C LIG 1 -4.396 -1.514 0.026 0.00 0.00 +0.125 A ATOM 12 C LIG 1 -3.527 -2.077 0.962 0.00 0.00 +0.049 A ATOM 13 C LIG 1 -2.190 -1.680 0.998 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -1.718 -0.747 0.077 0.00 0.00 +0.129 A ATOM 15 C LIG 1 -2.585 -0.186 -0.866 0.00 0.00 +0.053 A BRANCH 11 16 ATOM 16 O LIG 1 -5.706 -1.901 -0.042 0.00 0.00 -0.475 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.530 -1.544 1.077 0.00 0.00 +0.200 C ATOM 18 C LIG 1 -6.862 -2.837 1.842 0.00 0.00 +0.067 C ATOM 19 C LIG 1 -7.846 -1.026 0.465 0.00 0.00 +0.067 C BRANCH 17 20 ATOM 20 C LIG 1 -6.034 -0.474 2.083 0.00 0.00 +0.348 C ATOM 21 O LIG 1 -5.737 -0.656 3.255 0.00 0.00 -0.247 OA BRANCH 20 22 ATOM 22 O LIG 1 -5.923 0.764 1.552 0.00 0.00 -0.478 OA ATOM 23 H LIG 1 -5.536 1.300 2.275 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 2.994 1.966 -2.438 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 N LIG 1 4.192 1.768 -1.656 0.00 0.00 -0.307 N ATOM 26 H LIG 1 4.827 1.036 -1.953 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 4.366 2.352 -0.422 0.00 0.00 +0.247 C ATOM 28 O LIG 1 3.573 3.162 0.047 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 5.571 1.959 0.362 0.00 0.00 +0.072 A ATOM 30 C LIG 1 6.517 1.042 -0.098 0.00 0.00 +0.136 A ATOM 31 F LIG 1 6.390 0.458 -1.300 0.00 0.00 -0.205 F ATOM 32 C LIG 1 7.629 0.702 0.674 0.00 0.00 +0.051 A ATOM 33 C LIG 1 7.815 1.272 1.942 0.00 0.00 +0.058 A ATOM 34 C LIG 1 6.870 2.199 2.408 0.00 0.00 +0.013 A ATOM 35 C LIG 1 5.759 2.536 1.627 0.00 0.00 +0.016 A BRANCH 33 36 ATOM 36 C LIG 1 9.027 0.923 2.772 0.00 0.00 +0.418 C ATOM 37 F LIG 1 8.774 0.926 4.109 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.528 -0.311 2.489 0.00 0.00 -0.166 F ATOM 39 F LIG 1 10.050 1.798 2.579 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 10