REMARK Name = BDB038345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.918 -1.684 2.470 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.749 -1.334 1.913 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.731 -0.841 0.660 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -1.898 -0.760 -0.093 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.113 -1.143 0.474 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.119 -1.596 1.790 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.497 -0.391 0.128 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.722 -0.462 0.787 0.00 0.00 +0.253 C ATOM 9 O LIG 1 2.045 -0.937 1.860 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.704 0.191 -0.092 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.059 0.372 0.113 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.790 1.053 -0.871 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.131 1.509 -2.037 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.750 1.308 -2.238 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.050 0.644 -1.234 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.599 0.296 -1.145 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.061 1.830 -3.470 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.456 3.028 -3.255 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.085 0.995 -3.925 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.906 2.018 -4.521 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.277 1.266 -0.692 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.014 0.071 -1.083 0.00 0.00 -0.310 NA ATOM 23 H LIG 1 6.787 -0.164 -2.048 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 8.470 0.232 -0.958 0.00 0.00 +0.109 C BRANCH 24 25 ATOM 25 C LIG 1 8.992 0.169 0.486 0.00 0.00 +0.171 C BRANCH 25 26 ATOM 26 O LIG 1 8.887 -1.155 0.999 0.00 0.00 -0.394 OA ATOM 27 H LIG 1 8.976 -1.101 1.964 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -4.356 -1.070 -0.300 0.00 0.00 +0.079 A ATOM 29 N LIG 1 -5.176 -2.158 -0.532 0.00 0.00 -0.266 N ATOM 30 C LIG 1 -4.953 -3.535 -0.148 0.00 0.00 +0.173 C ATOM 31 N LIG 1 -6.292 -1.857 -1.224 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 -6.160 -0.558 -1.488 0.00 0.00 +0.146 A ATOM 33 C LIG 1 -4.976 -0.014 -0.958 0.00 0.00 +0.064 A BRANCH 33 34 ATOM 34 C LIG 1 -4.447 1.454 -1.062 0.00 0.00 +0.167 A ATOM 35 N LIG 1 -5.032 2.532 -1.678 0.00 0.00 -0.316 N ATOM 36 C LIG 1 -6.299 2.603 -2.350 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -4.168 3.575 -1.529 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -3.112 3.180 -0.862 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -3.295 1.854 -0.557 0.00 0.00 -0.129 NA ENDBRANCH 33 34 ENDBRANCH 5 28 BRANCH 1 40 ATOM 40 N LIG 1 -1.834 -2.171 3.778 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -0.823 -2.143 3.945 0.00 0.00 +0.147 HD BRANCH 40 43 ATOM 42 C LIG 1 -3.687 -2.126 5.364 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -2.526 -1.349 4.768 0.00 0.00 +0.099 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 11