REMARK Name = BDB005914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.205 2.688 -0.145 0.00 0.00 +0.099 A ATOM 2 C LIG 1 -0.866 1.457 -0.078 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.957 1.284 0.772 0.00 0.00 +0.095 A ATOM 4 N LIG 1 -2.477 0.024 0.675 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 -1.731 -0.601 -0.202 0.00 0.00 +0.200 A ATOM 6 C LIG 1 -2.403 2.325 1.587 0.00 0.00 +0.061 A ATOM 7 C LIG 1 -1.701 3.511 1.486 0.00 0.00 +0.112 A ATOM 8 N LIG 1 -0.719 0.214 -0.671 0.00 0.00 -0.310 N ATOM 9 N LIG 1 -0.648 3.693 0.655 0.00 0.00 -0.241 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -1.890 -1.873 -0.659 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -2.132 -2.940 0.347 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.637 -3.174 0.535 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -3.669 -4.085 1.748 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -2.622 -3.467 2.673 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -4.237 -3.769 -0.618 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -3.594 -3.339 -1.836 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -1.578 -2.796 1.764 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -2.931 -1.946 -1.745 0.00 0.00 +0.136 C ENDBRANCH 5 10 BRANCH 1 21 ATOM 19 C LIG 1 2.554 3.049 0.923 0.00 0.00 +0.066 C ATOM 20 C LIG 1 2.226 3.175 -0.540 0.00 0.00 +0.048 A ATOM 21 C LIG 1 0.913 3.019 -1.017 0.00 0.00 +0.025 A ATOM 22 C LIG 1 0.696 3.241 -2.388 0.00 0.00 +0.033 A ATOM 23 C LIG 1 1.761 3.554 -3.223 0.00 0.00 +0.060 A ATOM 24 CL LIG 1 1.510 3.797 -4.902 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 3.024 3.648 -2.669 0.00 0.00 +0.131 A ATOM 26 N LIG 1 3.279 3.462 -1.354 0.00 0.00 -0.258 NA ENDBRANCH 1 21 BRANCH 7 27 ATOM 27 C LIG 1 -2.066 4.694 2.303 0.00 0.00 +0.201 A ATOM 28 N LIG 1 -3.221 4.748 2.988 0.00 0.00 -0.270 N ATOM 29 H LIG 1 -3.984 4.098 3.039 0.00 0.00 +0.174 HD ATOM 30 C LIG 1 -3.255 5.944 3.596 0.00 0.00 +0.440 A ATOM 31 O LIG 1 -4.168 6.358 4.292 0.00 0.00 -0.221 OA ATOM 32 O LIG 1 -2.101 6.619 3.300 0.00 0.00 -0.295 OA ATOM 33 N LIG 1 -1.348 5.761 2.438 0.00 0.00 -0.053 NA ENDBRANCH 7 27 BRANCH 8 34 ATOM 34 C LIG 1 0.300 -0.201 -1.619 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 1.670 -0.507 -0.988 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.730 -0.641 -2.092 0.00 0.00 +0.005 C ATOM 37 C LIG 1 4.107 -0.969 -1.522 0.00 0.00 +0.003 C ATOM 38 C LIG 1 4.072 -2.236 -0.661 0.00 0.00 -0.014 C ATOM 39 C LIG 1 5.449 -2.522 -0.065 0.00 0.00 +0.007 C ATOM 40 C LIG 1 3.019 -2.110 0.445 0.00 0.00 +0.003 C ATOM 41 C LIG 1 1.639 -1.772 -0.118 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 5