REMARK Name = BDB048955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.724 -1.159 3.974 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.853 -0.956 2.494 0.00 0.00 -0.047 A ATOM 3 C LIG 1 0.092 -0.191 1.800 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -0.010 -0.035 0.415 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -1.067 -0.617 -0.283 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -2.008 -1.407 0.390 0.00 0.00 -0.027 A ATOM 7 C LIG 1 -1.891 -1.570 1.780 0.00 0.00 +0.008 A ENDROOT BRANCH 4 8 ATOM 8 O LIG 1 0.863 0.743 -0.312 0.00 0.00 -0.456 OA BRANCH 8 9 ATOM 9 C LIG 1 2.208 0.568 -0.079 0.00 0.00 +0.129 A ATOM 10 C LIG 1 2.811 -0.692 -0.048 0.00 0.00 +0.053 A ATOM 11 C LIG 1 4.193 -0.809 0.167 0.00 0.00 -0.005 A ATOM 12 C LIG 1 4.830 -2.168 0.226 0.00 0.00 +0.047 C ATOM 13 C LIG 1 4.965 0.357 0.299 0.00 0.00 +0.125 A ATOM 14 C LIG 1 4.356 1.613 0.276 0.00 0.00 +0.049 A ATOM 15 C LIG 1 2.979 1.719 0.069 0.00 0.00 +0.050 A BRANCH 13 16 ATOM 16 O LIG 1 6.306 0.205 0.521 0.00 0.00 -0.475 OA BRANCH 16 17 ATOM 17 C LIG 1 7.219 0.782 -0.432 0.00 0.00 +0.200 C ATOM 18 C LIG 1 6.760 0.626 -1.894 0.00 0.00 +0.067 C ATOM 19 C LIG 1 8.512 -0.032 -0.247 0.00 0.00 +0.067 C BRANCH 17 20 ATOM 20 C LIG 1 7.585 2.240 -0.103 0.00 0.00 +0.348 C ATOM 21 O LIG 1 7.350 2.848 0.930 0.00 0.00 -0.247 OA BRANCH 20 22 ATOM 22 O LIG 1 8.281 2.860 -1.082 0.00 0.00 -0.478 OA ATOM 23 H LIG 1 8.459 3.752 -0.712 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 9 ENDBRANCH 4 8 BRANCH 6 24 ATOM 24 C LIG 1 -3.158 -2.027 -0.355 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 N LIG 1 -4.307 -1.155 -0.343 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -4.191 -0.212 0.011 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -5.503 -1.548 -0.896 0.00 0.00 +0.247 C ATOM 28 O LIG 1 -5.668 -2.660 -1.388 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -6.625 -0.568 -0.885 0.00 0.00 +0.072 A ATOM 30 C LIG 1 -6.506 0.725 -0.373 0.00 0.00 +0.136 A ATOM 31 F LIG 1 -5.348 1.164 0.143 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -7.587 1.608 -0.385 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -8.825 1.210 -0.910 0.00 0.00 +0.058 A ATOM 34 C LIG 1 -8.948 -0.085 -1.435 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -7.860 -0.966 -1.419 0.00 0.00 +0.016 A BRANCH 33 36 ATOM 36 C LIG 1 -9.987 2.172 -0.944 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -11.198 1.550 -0.932 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -9.996 3.027 0.116 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.975 2.954 -2.057 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 10