REMARK Name = BDB053006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.918 -0.795 2.721 0.00 0.00 +0.073 A ATOM 2 C LIG 1 -0.466 -0.766 2.527 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -1.392 -0.803 3.553 0.00 0.00 +0.180 A ATOM 4 N LIG 1 -2.670 -0.762 3.072 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -2.563 -0.696 1.754 0.00 0.00 +0.141 A ATOM 6 N LIG 1 -1.050 -0.871 4.856 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 0.286 -0.895 5.065 0.00 0.00 +0.130 A ATOM 8 N LIG 1 -1.234 -0.693 1.395 0.00 0.00 -0.335 N ATOM 9 H LIG 1 -0.860 -0.635 0.461 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 1.279 -0.861 4.080 0.00 0.00 +0.059 A ATOM 11 BR LIG 1 3.082 -0.902 4.677 0.00 0.00 -0.047 Br ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 4.229 -0.818 -0.053 0.00 0.00 -0.294 NA ATOM 13 C LIG 1 3.176 -1.864 -0.057 0.00 0.00 +0.103 C ATOM 14 C LIG 1 2.427 -2.029 1.285 0.00 0.00 +0.120 C ATOM 15 N LIG 1 1.744 -0.762 1.609 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.555 0.462 1.424 0.00 0.00 +0.120 C ATOM 17 C LIG 1 4.025 0.147 1.054 0.00 0.00 +0.103 C BRANCH 12 18 ATOM 18 C LIG 1 4.284 -0.158 -1.372 0.00 0.00 +0.143 C BRANCH 18 23 ATOM 19 C LIG 1 9.075 1.607 -1.694 0.00 0.00 +0.089 C ATOM 20 C LIG 1 7.631 1.321 -1.654 0.00 0.00 +0.135 A ATOM 21 O LIG 1 6.801 2.371 -1.896 0.00 0.00 -0.360 OA ATOM 22 N LIG 1 5.486 1.947 -1.820 0.00 0.00 -0.082 NA ATOM 23 C LIG 1 5.541 0.639 -1.529 0.00 0.00 +0.098 A ATOM 24 C LIG 1 6.881 0.197 -1.419 0.00 0.00 +0.072 A ENDBRANCH 18 23 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 5 25 ATOM 25 C LIG 1 -3.682 -0.628 0.807 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -4.991 -0.540 1.304 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -6.091 -0.470 0.443 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -5.906 -0.486 -0.944 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -4.601 -0.581 -1.447 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -3.502 -0.649 -0.583 0.00 0.00 +0.012 A BRANCH 28 31 ATOM 31 C LIG 1 -7.087 -0.415 -1.880 0.00 0.00 +0.178 C BRANCH 31 32 ATOM 32 N LIG 1 -7.087 0.817 -2.659 0.00 0.00 -0.267 N ATOM 33 N LIG 1 -6.703 0.802 -3.954 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 -6.852 2.071 -4.342 0.00 0.00 +0.134 A ATOM 35 C LIG 1 -7.338 2.895 -3.311 0.00 0.00 +0.041 A ATOM 36 C LIG 1 -7.487 2.054 -2.234 0.00 0.00 +0.108 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 5 25 TORSDOF 6