REMARK Name = BDB051086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.141 -0.455 0.753 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -2.362 -1.826 0.836 0.00 0.00 +0.135 A ATOM 3 F LIG 1 -1.426 -2.704 0.447 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -3.572 -2.313 1.318 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.581 -1.423 1.696 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.393 -0.037 1.575 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -3.158 0.440 1.111 0.00 0.00 +0.020 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 5.884 0.562 -0.224 0.00 0.00 +0.403 C ATOM 9 N LIG 1 4.741 -0.082 0.175 0.00 0.00 -0.267 N ATOM 10 C LIG 1 3.937 0.389 1.285 0.00 0.00 +0.119 C ATOM 11 C LIG 1 2.638 -0.405 1.182 0.00 0.00 +0.005 C ATOM 12 C LIG 1 1.568 0.304 0.342 0.00 0.00 +0.116 C ATOM 13 N LIG 1 0.307 -0.227 0.840 0.00 0.00 -0.297 N ATOM 14 C LIG 1 -0.883 0.093 0.219 0.00 0.00 +0.249 C ATOM 15 O LIG 1 -0.957 0.862 -0.738 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 0.491 -0.949 2.092 0.00 0.00 +0.109 C ATOM 17 C LIG 1 1.915 -0.611 2.515 0.00 0.00 +0.029 C ATOM 18 C LIG 1 3.101 -1.722 0.530 0.00 0.00 +0.029 C ATOM 19 C LIG 1 4.186 -1.272 -0.441 0.00 0.00 +0.112 C ATOM 20 O LIG 1 6.322 1.560 0.333 0.00 0.00 -0.226 OA BRANCH 8 21 ATOM 21 O LIG 1 6.448 -0.045 -1.299 0.00 0.00 -0.445 OA BRANCH 21 23 ATOM 22 C LIG 1 7.960 -0.482 -3.062 0.00 0.00 +0.055 C ATOM 23 C LIG 1 7.664 0.472 -1.894 0.00 0.00 +0.107 C ATOM 24 C LIG 1 7.455 1.882 -2.457 0.00 0.00 +0.055 C ATOM 25 C LIG 1 8.836 0.416 -0.908 0.00 0.00 +0.055 C ENDBRANCH 21 23 ENDBRANCH 8 21 ENDBRANCH 1 14 BRANCH 6 26 ATOM 26 C LIG 1 -5.486 0.933 1.964 0.00 0.00 +0.093 C BRANCH 26 27 ATOM 27 C LIG 1 -6.832 0.618 1.325 0.00 0.00 +0.074 A ATOM 28 C LIG 1 -7.082 0.962 -0.099 0.00 0.00 +0.011 A ATOM 29 C LIG 1 -8.331 0.631 -0.623 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -8.646 0.918 -1.957 0.00 0.00 +0.014 A ATOM 31 C LIG 1 -7.702 1.539 -2.773 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.451 1.873 -2.256 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -9.322 -0.025 0.244 0.00 0.00 +0.272 A ATOM 34 O LIG 1 -10.434 -0.333 -0.172 0.00 0.00 -0.266 OA ATOM 35 N LIG 1 -8.929 -0.269 1.537 0.00 0.00 -0.242 N ATOM 36 H LIG 1 -9.602 -0.719 2.149 0.00 0.00 +0.192 HD ATOM 37 C LIG 1 -6.139 1.588 -0.923 0.00 0.00 +0.010 A ATOM 38 N LIG 1 -7.720 0.035 2.078 0.00 0.00 -0.175 NA ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 5