REMARK Name = BDB056002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.349 0.542 -1.853 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.183 1.595 -2.734 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -0.373 1.668 -3.585 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.145 2.506 -2.277 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.886 0.721 -1.614 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -2.415 -0.434 -0.952 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -2.144 -1.208 -1.486 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.250 2.005 -0.837 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.732 2.217 -0.428 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -3.994 1.685 0.992 0.00 0.00 +0.222 C ATOM 11 N LIG 1 -3.826 0.328 1.119 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.428 -0.161 0.321 0.00 0.00 +0.156 HD ATOM 13 O LIG 1 -4.322 2.473 1.875 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.050 -0.430 2.272 0.00 0.00 +0.125 A ATOM 15 N LIG 1 -4.570 0.128 3.379 0.00 0.00 -0.240 NA ATOM 16 C LIG 1 -4.773 -0.663 4.455 0.00 0.00 +0.113 A ATOM 17 C LIG 1 -4.478 -2.014 4.482 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.943 -2.584 3.336 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -3.727 -1.783 2.215 0.00 0.00 +0.044 A ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 21 ATOM 20 C LIG 1 -4.671 2.553 -2.769 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -4.797 1.763 -1.459 0.00 0.00 -0.005 C ATOM 22 C LIG 1 -6.225 1.948 -0.925 0.00 0.00 +0.008 C ENDBRANCH 9 21 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 0.449 0.454 -0.507 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 N LIG 1 1.694 -0.353 -0.539 0.00 0.00 -0.286 NA ATOM 25 C LIG 1 2.357 -0.502 0.786 0.00 0.00 +0.033 C ATOM 26 C LIG 1 2.850 0.827 1.402 0.00 0.00 +0.029 C ATOM 27 C LIG 1 1.415 -1.183 1.807 0.00 0.00 +0.029 C ATOM 28 C LIG 1 3.560 -1.466 0.595 0.00 0.00 +0.135 C ATOM 29 N LIG 1 4.511 -1.008 -0.406 0.00 0.00 -0.267 N ATOM 30 C LIG 1 4.002 -0.543 -1.622 0.00 0.00 +0.234 C ATOM 31 O LIG 1 4.619 -0.605 -2.689 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 2.633 0.150 -1.575 0.00 0.00 +0.181 C BRANCH 29 33 ATOM 33 C LIG 1 5.867 -1.465 -0.340 0.00 0.00 +0.055 A ATOM 34 C LIG 1 6.949 -0.642 -0.720 0.00 0.00 +0.062 A ATOM 35 CL LIG 1 6.755 1.038 -1.108 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 8.263 -1.125 -0.667 0.00 0.00 +0.022 A ATOM 37 C LIG 1 8.520 -2.420 -0.221 0.00 0.00 +0.002 A ATOM 38 C LIG 1 7.466 -3.230 0.190 0.00 0.00 +0.002 A ATOM 39 C LIG 1 6.152 -2.755 0.139 0.00 0.00 +0.025 A ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11