REMARK Name = BDB039963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.461 0.188 1.150 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.101 0.141 -0.130 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.259 -0.426 -1.146 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.318 0.961 -0.095 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.219 1.212 -1.114 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.320 2.030 -0.830 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.472 2.567 0.473 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.545 2.302 1.499 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.463 1.484 1.184 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.333 1.021 2.045 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.541 -2.011 1.131 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.370 -1.323 0.732 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.639 -0.479 1.585 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.112 -0.316 2.892 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.269 -0.966 3.322 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.969 -1.799 2.453 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.344 -2.966 0.117 0.00 0.00 +0.080 C ATOM 18 C LIG 1 3.504 -3.924 -0.766 0.00 0.00 +0.177 C ATOM 19 O LIG 1 4.396 -5.029 -0.473 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.925 -4.297 0.663 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.349 -2.188 -0.743 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.641 -1.339 -1.549 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 5.626 0.921 -0.438 0.00 0.00 +0.151 C ATOM 24 N LIG 1 6.447 -0.081 0.188 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.354 -1.445 0.074 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.286 -1.990 0.835 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 7.987 -0.981 1.449 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 7.473 0.158 1.049 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 -2.716 2.861 2.885 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.908 1.884 3.813 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.615 3.550 3.299 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.764 3.718 3.013 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.349 2.333 -1.903 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.674 1.824 -1.542 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.633 2.064 -2.637 0.00 0.00 +0.093 C ATOM 36 C LIG 1 -7.051 0.660 -2.445 0.00 0.00 -0.004 C ATOM 37 C LIG 1 -8.407 0.163 -2.057 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -7.809 -0.209 -3.392 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -5.766 0.369 -1.773 0.00 0.00 +0.093 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7