REMARK Name = BDB001445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.487 -0.804 -0.368 0.00 0.00 -0.275 N ATOM 2 C LIG 1 1.448 -0.437 -1.347 0.00 0.00 +0.194 C ATOM 3 C LIG 1 0.381 0.401 -0.619 0.00 0.00 +0.245 C ATOM 4 O LIG 1 0.196 1.583 -0.938 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -0.407 -0.206 0.364 0.00 0.00 -0.260 N ATOM 6 C LIG 1 -0.326 -1.587 0.720 0.00 0.00 +0.049 A ATOM 7 C LIG 1 0.885 -2.297 0.796 0.00 0.00 +0.059 A ATOM 8 C LIG 1 0.899 -3.665 1.135 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -0.288 -4.340 1.387 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -1.495 -3.657 1.331 0.00 0.00 +0.016 A ATOM 11 I LIG 1 -0.258 -6.359 1.861 0.00 0.00 -0.044 I ATOM 12 C LIG 1 -1.510 -2.294 1.011 0.00 0.00 +0.025 A ATOM 13 C LIG 1 2.218 -1.662 0.687 0.00 0.00 +0.250 C ATOM 14 O LIG 1 3.035 -1.963 1.554 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 0.947 -1.589 -2.220 0.00 0.00 -0.018 A ATOM 16 C LIG 1 1.791 -2.671 -2.538 0.00 0.00 +0.007 A ATOM 17 C LIG 1 1.346 -3.719 -3.347 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.057 -3.689 -3.872 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.493 -4.981 -4.865 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.783 -2.613 -3.604 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.336 -1.564 -2.795 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 23 ATOM 22 C LIG 1 5.022 -0.792 -0.090 0.00 0.00 +0.033 C ATOM 23 C LIG 1 3.738 -0.013 -0.416 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 3.612 1.285 0.378 0.00 0.00 -0.007 A ATOM 25 C LIG 1 3.411 2.520 -0.272 0.00 0.00 +0.031 A ATOM 26 C LIG 1 3.291 3.693 0.487 0.00 0.00 +0.043 A ATOM 27 C LIG 1 3.292 3.637 1.879 0.00 0.00 +0.043 A ATOM 28 CL LIG 1 3.108 5.084 2.793 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 3.450 2.423 2.533 0.00 0.00 +0.020 A ATOM 30 C LIG 1 3.612 1.256 1.786 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 N LIG 1 3.545 2.629 -1.673 0.00 0.00 -0.358 N ATOM 32 H LIG 1 3.018 3.422 -2.037 0.00 0.00 +0.142 HD ATOM 33 H LIG 1 4.524 2.741 -1.929 0.00 0.00 +0.142 HD ENDBRANCH 25 31 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.466 0.633 0.937 0.00 0.00 +0.209 C BRANCH 34 35 ATOM 35 C LIG 1 -2.721 0.737 0.049 0.00 0.00 +0.233 C ATOM 36 N LIG 1 -3.728 1.589 0.488 0.00 0.00 -0.298 N ATOM 37 C LIG 1 -4.976 1.680 -0.274 0.00 0.00 +0.123 C ATOM 38 C LIG 1 -6.186 1.873 0.656 0.00 0.00 +0.100 C ATOM 39 N LIG 1 -6.100 3.030 1.566 0.00 0.00 -0.313 NA ATOM 40 H LIG 1 -6.473 2.761 2.476 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -4.728 3.534 1.710 0.00 0.00 +0.100 C ATOM 42 C LIG 1 -3.633 2.451 1.671 0.00 0.00 +0.123 C ATOM 43 O LIG 1 -2.853 0.053 -0.969 0.00 0.00 -0.274 OA ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 6