REMARK Name = BDB006998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.274 -0.599 -1.008 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.212 -1.082 -0.100 0.00 0.00 -0.269 N ATOM 3 C LIG 1 -2.313 -0.359 0.400 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -3.075 -1.158 1.242 0.00 0.00 -0.001 A ATOM 5 C LIG 1 -4.194 -0.616 1.833 0.00 0.00 +0.117 A ATOM 6 N LIG 1 -4.575 0.662 1.626 0.00 0.00 -0.259 NA ATOM 7 C LIG 1 -3.821 1.430 0.789 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -2.531 -2.555 1.340 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -3.490 -3.563 0.696 0.00 0.00 +0.017 C ATOM 10 C LIG 1 -2.229 -2.953 2.787 0.00 0.00 +0.017 C ATOM 11 C LIG 1 -2.675 0.952 0.158 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -1.226 -2.425 0.510 0.00 0.00 +0.124 C ATOM 13 O LIG 1 -0.341 0.518 -1.521 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 0.867 -1.583 -1.347 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 4.258 -3.886 -3.100 0.00 0.00 +0.025 C ATOM 16 C LIG 1 3.521 -2.977 -2.117 0.00 0.00 +0.065 C ATOM 17 N LIG 1 4.499 -2.400 -1.176 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 5.211 -1.912 -1.724 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 3.855 -1.399 -0.303 0.00 0.00 +0.101 C ATOM 20 C LIG 1 3.024 -0.322 -1.063 0.00 0.00 +0.088 C ATOM 21 N LIG 1 2.024 -0.927 -2.003 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 2.730 -1.883 -2.884 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 2.434 0.742 -0.092 0.00 0.00 +0.128 C BRANCH 23 24 ATOM 24 N LIG 1 3.407 1.407 0.782 0.00 0.00 -0.300 N ATOM 25 C LIG 1 4.322 2.307 0.249 0.00 0.00 +0.216 C ATOM 26 O LIG 1 4.388 2.596 -0.941 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 5.291 2.878 1.265 0.00 0.00 +0.096 C ATOM 28 C LIG 1 4.560 3.289 2.536 0.00 0.00 +0.011 C ATOM 29 C LIG 1 3.665 2.183 3.099 0.00 0.00 +0.019 C ATOM 30 C LIG 1 3.546 0.982 2.167 0.00 0.00 +0.108 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 -4.286 2.849 0.546 0.00 0.00 +0.093 C BRANCH 31 32 ATOM 32 C LIG 1 -5.016 3.030 -0.763 0.00 0.00 -0.006 A ATOM 33 C LIG 1 -6.405 2.861 -0.829 0.00 0.00 +0.130 A ATOM 34 F LIG 1 -7.099 2.574 0.281 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -7.096 2.997 -2.027 0.00 0.00 +0.077 A ATOM 36 C LIG 1 -6.388 3.303 -3.179 0.00 0.00 +0.126 A ATOM 37 F LIG 1 -7.043 3.436 -4.340 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -5.008 3.475 -3.150 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -4.319 3.338 -1.942 0.00 0.00 +0.009 A ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 6