REMARK Name = BDB035279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.629 -1.671 -0.013 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.419 -1.188 -0.529 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.376 -0.827 0.323 0.00 0.00 +0.141 A ATOM 4 N LIG 1 -1.524 -0.969 1.657 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 -2.678 -1.432 2.189 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.740 -1.796 1.372 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.129 -0.315 -0.194 0.00 0.00 -0.266 N ATOM 8 C LIG 1 0.720 0.415 0.698 0.00 0.00 +0.281 A ATOM 9 O LIG 1 0.494 0.715 1.866 0.00 0.00 -0.265 OA ATOM 10 C LIG 1 1.950 0.867 0.082 0.00 0.00 +0.113 A ATOM 11 C LIG 1 2.318 0.652 -1.223 0.00 0.00 +0.010 A ATOM 12 C LIG 1 3.569 1.267 -1.432 0.00 0.00 +0.033 A ATOM 13 C LIG 1 3.954 1.833 -0.226 0.00 0.00 +0.031 A ATOM 14 C LIG 1 1.435 -0.090 -2.063 0.00 0.00 -0.018 A ATOM 15 N LIG 1 2.942 1.595 0.681 0.00 0.00 -0.353 N ATOM 16 H LIG 1 2.920 1.896 1.648 0.00 0.00 +0.166 HD ATOM 17 C LIG 1 0.268 -0.523 -1.533 0.00 0.00 +0.100 A BRANCH 14 18 ATOM 18 C LIG 1 1.843 -0.304 -3.465 0.00 0.00 +0.021 C ATOM 19 C LIG 1 1.655 -1.654 -4.117 0.00 0.00 +0.009 C ATOM 20 C LIG 1 3.034 -1.180 -3.771 0.00 0.00 +0.009 C ENDBRANCH 14 18 BRANCH 13 21 ATOM 21 C LIG 1 5.174 2.614 0.142 0.00 0.00 +0.137 C BRANCH 21 22 ATOM 22 N LIG 1 6.238 1.832 0.770 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 6.926 0.913 -0.143 0.00 0.00 +0.088 C ATOM 24 C LIG 1 7.650 -0.247 0.575 0.00 0.00 +0.000 C ATOM 25 C LIG 1 8.710 -0.872 -0.329 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.255 0.234 1.895 0.00 0.00 +0.006 C ATOM 27 C LIG 1 7.183 0.847 2.803 0.00 0.00 +0.016 C ATOM 28 C LIG 1 5.902 1.242 2.058 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 13 21 ENDBRANCH 3 7 BRANCH 1 30 ATOM 29 C LIG 1 -5.368 -1.093 -1.769 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -4.757 -2.021 -0.895 0.00 0.00 -0.005 A ATOM 31 C LIG 1 -5.271 -3.333 -0.882 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.335 -3.700 -1.712 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -6.896 -2.763 -2.569 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -7.908 -3.124 -3.368 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -6.421 -1.462 -2.614 0.00 0.00 +0.052 A BRANCH 29 37 ATOM 36 N LIG 1 -5.324 1.237 -0.946 0.00 0.00 -0.298 N ATOM 37 C LIG 1 -4.885 0.297 -1.874 0.00 0.00 +0.247 C ATOM 38 O LIG 1 -4.105 0.540 -2.792 0.00 0.00 -0.270 OA BRANCH 36 40 ATOM 39 C LIG 1 -3.482 2.710 -0.215 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -4.764 2.587 -1.025 0.00 0.00 +0.104 C ENDBRANCH 36 40 BRANCH 36 41 ATOM 41 C LIG 1 -6.297 0.979 0.119 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -7.710 1.344 -0.308 0.00 0.00 +0.024 C ENDBRANCH 36 41 ENDBRANCH 29 37 ENDBRANCH 1 30 BRANCH 5 43 ATOM 43 C LIG 1 -2.785 -1.552 3.691 0.00 0.00 +0.038 C ATOM 44 C LIG 1 -2.176 -0.491 4.579 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.667 -0.593 4.459 0.00 0.00 +0.010 C ENDBRANCH 5 43 TORSDOF 9