REMARK Name = BDB008542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.851 -1.026 0.291 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.739 -0.194 0.307 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.318 -0.907 0.845 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.219 -2.157 1.101 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.456 -3.176 1.649 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.718 -2.848 1.951 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.321 -1.655 1.752 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.646 -0.643 1.179 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.535 -2.219 0.762 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.566 -0.461 0.626 0.00 0.00 -0.044 A ATOM 11 C LIG 1 4.229 -0.800 0.894 0.00 0.00 +0.019 A ATOM 12 C LIG 1 3.221 -0.643 -0.072 0.00 0.00 +0.059 A ATOM 13 C LIG 1 3.581 -0.170 -1.338 0.00 0.00 +0.127 A ATOM 14 C LIG 1 4.903 0.174 -1.624 0.00 0.00 +0.046 A ATOM 15 C LIG 1 5.887 0.033 -0.645 0.00 0.00 +0.007 A BRANCH 10 17 ATOM 16 C LIG 1 6.837 -2.099 2.060 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.655 -0.630 1.671 0.00 0.00 +0.013 C ATOM 18 C LIG 1 6.389 0.233 2.907 0.00 0.00 +0.012 C ENDBRANCH 10 17 BRANCH 13 19 ATOM 19 O LIG 1 2.632 -0.047 -2.314 0.00 0.00 -0.506 OA ATOM 20 H LIG 1 3.074 0.137 -3.161 0.00 0.00 +0.292 HD ENDBRANCH 13 19 ENDBRANCH 1 12 BRANCH 6 21 ATOM 21 C LIG 1 -2.581 -3.911 2.579 0.00 0.00 +0.375 C ATOM 22 O LIG 1 -3.753 -3.804 2.903 0.00 0.00 -0.242 OA BRANCH 21 23 ATOM 23 O LIG 1 -1.937 -5.085 2.777 0.00 0.00 -0.475 OA ATOM 24 H LIG 1 -2.614 -5.663 3.182 0.00 0.00 +0.296 HD ENDBRANCH 21 23 ENDBRANCH 6 21 BRANCH 8 25 ATOM 25 N LIG 1 -2.257 0.585 0.967 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -1.948 0.998 0.095 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.703 0.772 1.150 0.00 0.00 +0.072 C ATOM 28 C LIG 1 -4.132 0.626 2.608 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 -4.552 -0.098 0.224 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.360 0.126 -1.304 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -5.873 -0.120 -1.458 0.00 0.00 +0.001 C ATOM 32 C LIG 1 -6.025 0.351 0.002 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 8 25 BRANCH 2 33 ATOM 33 C LIG 1 0.744 1.234 0.005 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -0.063 1.634 -1.215 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.379 0.751 -2.258 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -1.140 1.176 -3.350 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -1.591 2.500 -3.437 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -1.269 3.389 -2.403 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.507 2.963 -1.312 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -2.439 2.944 -4.603 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -2.105 2.327 -5.771 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.761 2.688 -4.406 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.349 4.281 -4.851 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 11