REMARK Name = BDB040043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.767 -1.403 -0.586 0.00 0.00 -0.032 A ATOM 2 C LIG 1 4.063 -1.892 0.711 0.00 0.00 +0.017 A ATOM 3 C LIG 1 3.057 -2.114 1.670 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.747 -1.835 1.294 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.481 -1.960 2.078 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.548 -1.528 1.140 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.010 -1.153 -0.087 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.504 -0.724 -1.104 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.460 -1.357 0.021 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.436 -1.132 -0.932 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.928 -1.514 1.485 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.919 -1.167 0.553 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.303 -1.140 0.856 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.655 -1.463 2.177 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.696 -1.819 3.123 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.345 -1.849 2.778 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.409 -0.714 -0.276 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.270 -1.472 -1.630 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.420 -2.300 -1.331 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.783 -1.438 -0.228 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.476 0.818 -0.320 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -5.762 1.235 0.956 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.434 1.478 -1.256 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -6.920 2.753 -1.085 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.626 3.673 -0.019 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.742 2.996 -2.141 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.761 1.948 -2.929 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.936 1.000 -2.377 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 3.376 -2.622 3.050 0.00 0.00 +0.418 C ATOM 30 F LIG 1 3.003 -1.741 4.020 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.695 -2.877 3.256 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.718 -3.780 3.334 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.883 -1.172 -1.586 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 6.677 1.636 -1.894 0.00 0.00 +0.091 C ATOM 35 C LIG 1 6.861 0.106 -2.141 0.00 0.00 +0.120 C ATOM 36 N LIG 1 5.830 -0.157 -1.113 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 5.290 1.210 -1.321 0.00 0.00 +0.120 C BRANCH 34 39 ATOM 38 C LIG 1 7.287 3.657 -0.502 0.00 0.00 +0.007 C ATOM 39 C LIG 1 7.670 2.237 -0.892 0.00 0.00 +0.034 C ENDBRANCH 34 39 BRANCH 34 40 ATOM 40 O LIG 1 6.627 2.444 -3.098 0.00 0.00 -0.386 OA ATOM 41 H LIG 1 7.534 2.433 -3.448 0.00 0.00 +0.210 HD ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 9