REMARK Name = BDB027227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.548 -1.849 0.245 0.00 0.00 +0.071 A ATOM 2 N LIG 1 1.503 -2.592 -0.186 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.256 -2.108 0.026 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.043 -0.891 0.640 0.00 0.00 +0.053 A ATOM 5 C LIG 1 1.050 -0.124 1.070 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.353 -0.616 0.868 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.452 -3.548 -0.514 0.00 0.00 +0.155 A ATOM 8 C LIG 1 5.383 -3.758 -1.387 0.00 0.00 +0.165 A ATOM 9 F LIG 1 5.554 -4.498 -2.494 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.123 -3.214 -1.140 0.00 0.00 +0.052 A ATOM 11 C LIG 1 3.885 -2.425 -0.004 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.966 -2.225 0.876 0.00 0.00 +0.014 A ATOM 13 C LIG 1 6.233 -2.776 0.626 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 8.739 -3.955 0.012 0.00 0.00 +0.277 C ATOM 15 O LIG 1 7.636 -4.133 -0.867 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.348 -0.431 0.844 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -2.068 -0.064 -0.396 0.00 0.00 +0.129 C ATOM 18 C LIG 1 -3.583 0.181 -0.132 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -4.211 -1.144 0.356 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -3.257 -1.991 1.211 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -2.123 -1.190 1.847 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 -3.815 1.191 0.933 0.00 0.00 -0.322 NA ATOM 23 H LIG 1 -4.764 1.558 0.822 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -3.187 1.984 0.797 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 -4.257 0.668 -1.442 0.00 0.00 +0.189 C BRANCH 25 26 ATOM 26 O LIG 1 -5.652 0.883 -1.215 0.00 0.00 -0.320 OA BRANCH 26 27 ATOM 27 C LIG 1 -6.304 1.298 -2.400 0.00 0.00 +0.483 C ATOM 28 F LIG 1 -7.595 1.552 -2.085 0.00 0.00 -0.178 F ATOM 29 F LIG 1 -5.755 2.462 -2.814 0.00 0.00 -0.178 F ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 30 ATOM 30 C LIG 1 0.855 1.221 1.732 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 0.434 2.256 0.804 0.00 0.00 -0.310 N ATOM 32 C LIG 1 -0.505 3.218 1.061 0.00 0.00 +0.166 A ATOM 33 C LIG 1 -0.597 3.948 -0.113 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -1.539 4.990 -0.134 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -2.264 5.229 0.982 0.00 0.00 -0.219 NA ATOM 36 C LIG 1 -2.058 4.444 2.062 0.00 0.00 +0.225 A ATOM 37 N LIG 1 0.299 3.483 -1.054 0.00 0.00 -0.231 NA ATOM 38 N LIG 1 -1.200 3.415 2.193 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 0.913 2.479 -0.462 0.00 0.00 +0.202 A BRANCH 34 40 ATOM 40 N LIG 1 -1.755 5.797 -1.244 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -2.170 6.684 -0.991 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -0.973 5.810 -1.889 0.00 0.00 +0.144 HD ENDBRANCH 34 40 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10