REMARK Name = BDB052474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.183 -1.777 0.347 0.00 0.00 +0.141 A ATOM 2 N LIG 1 -1.866 -1.392 0.241 0.00 0.00 -0.335 N ATOM 3 H LIG 1 -1.522 -0.497 -0.071 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -1.065 -2.426 0.646 0.00 0.00 +0.108 A ATOM 5 C LIG 1 -1.960 -3.421 0.995 0.00 0.00 +0.180 A ATOM 6 N LIG 1 -1.579 -4.629 1.459 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 -0.238 -4.778 1.552 0.00 0.00 +0.130 A ATOM 8 C LIG 1 0.724 -3.819 1.219 0.00 0.00 +0.059 A ATOM 9 BR LIG 1 2.545 -4.307 1.451 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 0.324 -2.560 0.736 0.00 0.00 +0.073 A ATOM 11 N LIG 1 -3.251 -3.016 0.809 0.00 0.00 -0.208 NA ENDROOT BRANCH 10 12 ATOM 12 N LIG 1 1.122 -1.494 0.355 0.00 0.00 -0.324 N ATOM 13 C LIG 1 1.779 -1.625 -0.958 0.00 0.00 +0.124 C ATOM 14 C LIG 1 2.561 -0.344 -1.287 0.00 0.00 +0.128 C ATOM 15 N LIG 1 3.584 -0.033 -0.283 0.00 0.00 -0.282 N ATOM 16 C LIG 1 4.577 0.875 -0.636 0.00 0.00 +0.307 C ATOM 17 N LIG 1 5.596 0.981 0.283 0.00 0.00 -0.269 N ATOM 18 H LIG 1 5.708 0.190 0.895 0.00 0.00 +0.156 HD ATOM 19 O LIG 1 4.516 1.492 -1.697 0.00 0.00 -0.252 OA ATOM 20 C LIG 1 3.374 -0.594 1.059 0.00 0.00 +0.128 C ATOM 21 C LIG 1 1.890 -0.813 1.417 0.00 0.00 +0.124 C BRANCH 17 22 ATOM 22 C LIG 1 6.657 1.909 0.283 0.00 0.00 +0.035 A ATOM 23 C LIG 1 7.705 1.686 1.186 0.00 0.00 +0.023 A ATOM 24 C LIG 1 8.787 2.568 1.256 0.00 0.00 +0.002 A ATOM 25 C LIG 1 8.826 3.687 0.428 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.785 3.922 -0.466 0.00 0.00 +0.002 A ATOM 27 C LIG 1 6.702 3.039 -0.536 0.00 0.00 +0.023 A ENDBRANCH 17 22 ENDBRANCH 10 12 BRANCH 1 31 ATOM 28 C LIG 1 -6.636 0.664 -0.654 0.00 0.00 +0.029 A ATOM 29 C LIG 1 -5.324 1.120 -0.867 0.00 0.00 +0.024 A ATOM 30 C LIG 1 -4.193 0.346 -0.554 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -4.329 -0.927 0.002 0.00 0.00 +0.017 A ATOM 32 C LIG 1 -5.624 -1.394 0.234 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -6.747 -0.613 -0.081 0.00 0.00 +0.024 A BRANCH 28 35 ATOM 34 C LIG 1 -7.603 2.543 -1.916 0.00 0.00 +0.129 C ATOM 35 N LIG 1 -7.753 1.452 -0.954 0.00 0.00 -0.336 N ATOM 36 C LIG 1 -9.085 0.852 -0.888 0.00 0.00 +0.129 C ENDBRANCH 28 35 ENDBRANCH 1 31 TORSDOF 4