REMARK Name = BDB030985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.569 0.248 0.350 0.00 0.00 +0.047 A ATOM 2 C LIG 1 4.086 -0.827 1.143 0.00 0.00 +0.063 A ATOM 3 C LIG 1 2.744 -1.224 0.932 0.00 0.00 +0.058 A ATOM 4 C LIG 1 1.892 -0.604 0.021 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.630 -1.274 0.082 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.736 -2.257 1.044 0.00 0.00 +0.093 A ATOM 7 C LIG 1 2.389 0.474 -0.730 0.00 0.00 +0.012 A ATOM 8 N LIG 1 2.015 -2.234 1.531 0.00 0.00 -0.360 N ATOM 9 H LIG 1 2.389 -2.872 2.224 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.717 0.883 -0.559 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.591 -0.988 -0.653 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -1.213 -1.907 -1.467 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -2.359 -1.448 -2.070 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -2.851 -0.207 -1.904 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -2.185 0.610 -1.086 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.050 0.271 -0.470 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -0.725 -3.286 -1.706 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.598 -3.361 -2.013 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.364 -3.900 -2.746 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.918 -4.113 -0.639 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -2.614 1.911 -0.855 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -1.911 2.263 -0.210 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.969 2.064 -0.300 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -4.241 1.210 0.974 0.00 0.00 +0.106 C ATOM 25 N LIG 1 -4.885 -0.069 0.663 0.00 0.00 -0.304 NA ATOM 26 C LIG 1 -4.986 -0.936 1.830 0.00 0.00 +0.104 C ATOM 27 C LIG 1 -6.177 0.089 -0.017 0.00 0.00 +0.084 C ATOM 28 C LIG 1 -6.364 1.432 -0.739 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -5.067 1.929 -1.366 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 6.590 1.665 -0.106 0.00 0.00 +0.404 C ATOM 31 N LIG 1 5.919 0.636 0.493 0.00 0.00 -0.251 N ATOM 32 H LIG 1 6.529 0.058 1.060 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 6.152 2.520 -0.859 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 8.722 2.622 -0.261 0.00 0.00 +0.282 C ATOM 35 O LIG 1 7.890 1.601 0.292 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 4.924 -1.456 2.224 0.00 0.00 +0.375 C ATOM 37 F LIG 1 4.506 -2.707 2.575 0.00 0.00 -0.204 F ATOM 38 F LIG 1 6.239 -1.588 1.888 0.00 0.00 -0.204 F ENDBRANCH 2 36 TORSDOF 7