REMARK Name = BDB010178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.462 -0.831 -0.624 0.00 0.00 +0.235 A ATOM 2 N LIG 1 0.304 -0.396 -0.010 0.00 0.00 -0.300 N ATOM 3 C LIG 1 -0.705 -0.465 -0.952 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.028 -0.669 -2.145 0.00 0.00 +0.186 A ATOM 5 N LIG 1 -0.617 -0.686 -3.349 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.931 -0.467 -3.270 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.689 -0.283 -2.151 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.087 -0.302 -0.946 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.302 -0.871 -1.934 0.00 0.00 -0.191 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 1.928 -2.342 2.138 0.00 0.00 +0.066 C ATOM 11 C LIG 1 2.931 -1.698 1.255 0.00 0.00 +0.046 A ATOM 12 N LIG 1 2.669 -1.135 0.018 0.00 0.00 -0.203 N ATOM 13 N LIG 1 3.803 -0.841 -0.647 0.00 0.00 -0.164 NA ATOM 14 C LIG 1 4.809 -1.086 0.203 0.00 0.00 +0.093 A ATOM 15 C LIG 1 4.300 -1.620 1.413 0.00 0.00 +0.053 A BRANCH 14 16 ATOM 16 C LIG 1 6.206 -0.830 -0.168 0.00 0.00 +0.002 A ATOM 17 C LIG 1 7.239 -0.911 0.778 0.00 0.00 +0.010 A ATOM 18 C LIG 1 8.566 -0.665 0.410 0.00 0.00 +0.001 A ATOM 19 C LIG 1 8.878 -0.333 -0.906 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.865 -0.246 -1.857 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.539 -0.492 -1.490 0.00 0.00 +0.010 A ENDBRANCH 14 16 ENDBRANCH 1 12 BRANCH 6 22 ATOM 22 C LIG 1 -2.719 -0.431 -4.553 0.00 0.00 +0.375 C ATOM 23 O LIG 1 -2.288 -0.605 -5.678 0.00 0.00 -0.242 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.035 -0.176 -4.292 0.00 0.00 -0.475 OA ATOM 25 H LIG 1 -4.153 -0.061 -3.320 0.00 0.00 +0.296 HD ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 8 26 ATOM 26 N LIG 1 -2.827 -0.187 0.222 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -2.438 -0.723 0.987 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.290 -0.265 0.143 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -4.849 0.425 1.389 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 -4.751 -1.722 0.010 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -6.258 -2.089 0.133 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -5.801 -3.447 0.708 0.00 0.00 +0.001 C ATOM 33 C LIG 1 -4.506 -2.740 1.162 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 34 ATOM 34 C LIG 1 0.231 0.351 1.243 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 0.002 1.829 1.022 0.00 0.00 -0.028 A ATOM 36 C LIG 1 0.940 2.605 0.322 0.00 0.00 +0.006 A ATOM 37 C LIG 1 0.729 3.972 0.126 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.423 4.595 0.626 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -1.350 3.824 1.341 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -1.139 2.457 1.538 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -0.644 6.075 0.434 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -0.039 6.572 -0.680 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.961 6.406 0.322 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.165 6.806 1.478 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 10