REMARK Name = BDB040227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.870 -1.236 0.525 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.365 -1.345 1.172 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.643 -1.560 2.338 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.401 -1.136 0.153 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.776 -1.147 0.305 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.567 -0.915 -0.829 0.00 0.00 -0.032 A ATOM 7 C LIG 1 2.942 -0.665 -2.074 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.539 -0.662 -2.214 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.783 -0.901 -1.069 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.701 -0.948 -0.895 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.630 -1.279 0.885 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -3.319 -1.203 0.354 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -2.153 -1.371 1.122 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.315 -1.658 2.478 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.587 -1.755 3.042 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.724 -1.560 2.258 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.931 -0.991 -0.041 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.956 -1.652 -1.466 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -6.764 -2.817 -0.866 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -7.757 -3.305 -1.642 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -6.038 -3.880 -0.451 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -7.212 -1.849 0.248 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -6.244 0.523 -0.041 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -4.422 2.562 1.468 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -4.337 2.208 0.077 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -5.130 1.330 -0.617 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -4.702 1.278 -1.863 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -3.615 2.110 -1.980 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -3.412 2.666 -0.809 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 0.884 -0.375 -3.539 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.339 0.870 -3.581 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.743 -0.447 -4.593 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.126 -1.242 -3.820 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.073 -0.894 -0.707 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 5.519 0.380 -0.150 0.00 0.00 -0.312 NA ATOM 36 H LIG 1 5.203 1.138 -0.755 0.00 0.00 +0.122 HD BRANCH 35 37 ATOM 37 C LIG 1 6.975 0.422 -0.017 0.00 0.00 +0.087 C BRANCH 37 38 ATOM 38 C LIG 1 7.416 1.757 0.577 0.00 0.00 +0.031 C ATOM 39 C LIG 1 8.920 1.849 0.775 0.00 0.00 +0.164 C ATOM 40 O LIG 1 9.139 2.845 1.784 0.00 0.00 -0.379 OA ATOM 41 C LIG 1 7.891 3.098 2.448 0.00 0.00 +0.160 C ATOM 42 C LIG 1 6.919 2.035 1.982 0.00 0.00 +0.035 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9