REMARK Name = BDB039995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.234 -0.030 -0.416 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -3.748 0.384 0.851 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -2.384 0.293 1.195 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.517 -0.222 0.237 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.039 -0.436 0.301 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.283 -1.002 -1.002 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.862 -1.121 -1.799 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -1.013 -1.546 -2.930 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.991 -0.623 -1.004 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -3.325 -0.536 -1.359 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.609 -1.369 -1.365 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.675 -1.202 -0.460 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.014 -1.553 -0.761 0.00 0.00 -0.032 A ATOM 14 C LIG 1 4.250 -2.076 -2.045 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.215 -2.252 -2.960 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.908 -1.903 -2.620 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.207 -1.337 0.301 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.910 -1.739 1.781 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.200 -2.405 1.877 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.239 -2.496 0.430 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.872 0.028 0.048 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.836 -0.146 -0.908 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 6.415 0.744 1.237 0.00 0.00 +0.168 A ATOM 24 N LIG 1 7.726 0.788 1.635 0.00 0.00 -0.318 N ATOM 25 C LIG 1 8.871 0.187 1.008 0.00 0.00 +0.151 C ATOM 26 C LIG 1 7.752 1.548 2.765 0.00 0.00 +0.224 A ATOM 27 N LIG 1 6.539 1.962 3.045 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 5.699 1.465 2.080 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 -1.876 0.744 2.538 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.854 1.173 3.380 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.222 -0.252 3.197 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.986 1.767 2.435 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 34 ATOM 33 C LIG 1 -6.587 -0.714 0.196 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -5.715 0.091 -0.785 0.00 0.00 +0.084 C BRANCH 34 35 ATOM 35 N LIG 1 -6.047 1.499 -1.047 0.00 0.00 -0.290 NA ATOM 36 C LIG 1 -7.358 1.677 -1.703 0.00 0.00 +0.126 C ATOM 37 C LIG 1 -7.596 2.917 -0.799 0.00 0.00 +0.134 C ATOM 38 F LIG 1 -7.276 4.115 -1.351 0.00 0.00 -0.240 F ATOM 39 C LIG 1 -8.980 3.018 -0.185 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -6.507 2.287 0.112 0.00 0.00 +0.126 C ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 7