REMARK Name = BDB009976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.073 -1.314 0.675 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.867 -1.467 -0.006 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.735 -2.450 -0.971 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.512 -2.449 -1.521 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.178 -1.483 -0.919 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -1.706 -3.307 -1.316 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.827 -3.119 -0.608 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.377 -0.869 0.031 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -3.044 -2.186 0.349 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.585 -1.171 -1.183 0.00 0.00 +0.018 A ATOM 11 C LIG 1 3.541 -2.191 -1.060 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.872 -1.894 -1.306 0.00 0.00 -0.044 A ATOM 13 C LIG 1 6.054 -2.807 -1.205 0.00 0.00 +0.036 C ATOM 14 C LIG 1 7.106 -2.018 -1.998 0.00 0.00 +0.009 C ATOM 15 C LIG 1 6.752 -0.532 -1.845 0.00 0.00 +0.036 C ATOM 16 C LIG 1 5.267 -0.605 -1.672 0.00 0.00 -0.044 A ATOM 17 C LIG 1 4.340 0.413 -1.809 0.00 0.00 +0.004 A ATOM 18 C LIG 1 2.992 0.121 -1.575 0.00 0.00 +0.012 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 19 N LIG 1 -2.275 -0.337 1.638 0.00 0.00 -0.324 N ATOM 20 H LIG 1 -1.811 0.526 1.381 0.00 0.00 +0.148 HD BRANCH 19 22 ATOM 21 C LIG 1 -4.218 -1.212 2.950 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -3.607 -0.048 2.178 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 -4.519 0.495 1.110 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -4.306 1.882 0.551 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -5.499 1.600 1.421 0.00 0.00 +0.005 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 7 26 ATOM 26 C LIG 1 -3.993 -4.026 -0.899 0.00 0.00 +0.375 C ATOM 27 O LIG 1 -5.100 -3.982 -0.384 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 -3.727 -4.966 -1.835 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 -4.562 -5.470 -1.912 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 0.822 0.116 1.009 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.367 1.535 0.734 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.528 2.484 1.756 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.128 3.811 1.578 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -0.447 4.224 0.370 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -0.597 3.285 -0.659 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.194 1.958 -0.481 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -0.866 5.660 0.159 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -1.029 6.349 1.323 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.045 6.362 -0.568 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.048 5.771 -0.508 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 9