REMARK Name = BDB040041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.472 -1.601 -0.905 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.186 -0.367 -0.931 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.242 0.767 -1.021 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.625 -0.646 -0.851 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.679 0.248 -0.845 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.983 -0.263 -0.760 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.173 -1.665 -0.699 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.087 -2.564 -0.706 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.807 -2.022 -0.785 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.477 -2.704 -0.822 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.181 -0.896 -1.176 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.784 -0.738 -1.016 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.876 -1.811 -1.007 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.402 -3.105 -1.114 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.774 -3.310 -1.257 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.645 -2.221 -1.296 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.203 0.381 -1.201 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.180 0.414 -2.409 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.549 1.586 -2.965 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.675 1.702 -1.824 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.867 0.491 0.175 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.887 0.701 1.102 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 7.918 0.461 2.493 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.848 1.443 1.444 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.952 1.494 0.391 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.244 2.548 -0.345 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 8.329 3.181 0.221 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.705 2.486 1.266 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -3.290 -4.051 -0.613 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.820 -4.560 0.557 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.636 -4.728 -1.598 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.592 -4.432 -0.694 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.173 0.681 -0.766 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.061 1.716 0.276 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.251 2.611 0.245 0.00 0.00 +0.093 C ATOM 36 C LIG 1 -6.787 1.903 1.451 0.00 0.00 -0.004 C ATOM 37 C LIG 1 -8.050 1.080 1.347 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -8.322 1.492 2.816 0.00 0.00 +0.001 C ATOM 39 C LIG 1 -7.351 2.682 2.613 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -5.471 1.188 1.608 0.00 0.00 +0.093 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7