REMARK Name = BDB004506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.160 0.854 -0.556 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.618 -0.468 -0.354 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.031 -0.015 0.140 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.222 -0.495 1.586 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.328 -1.339 1.659 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.737 -1.940 2.830 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.987 -1.671 3.975 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.865 -0.827 3.929 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -3.445 -2.387 5.473 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.912 -1.462 0.412 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.725 -2.021 0.197 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.473 -0.232 2.725 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.238 -0.723 -0.547 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.570 -0.667 -1.720 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.053 1.544 -0.046 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -2.401 2.049 -1.487 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -3.837 2.557 -1.597 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -4.050 3.765 -0.696 0.00 0.00 +0.249 C ATOM 19 F LIG 1 -3.741 4.900 -1.376 0.00 0.00 -0.206 F ATOM 20 F LIG 1 -5.371 3.851 -0.392 0.00 0.00 -0.206 F ATOM 21 C LIG 1 -3.231 3.730 0.586 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -2.928 2.292 1.001 0.00 0.00 +0.029 C ATOM 23 N LIG 1 -0.631 1.856 0.195 0.00 0.00 -0.298 NA ATOM 24 H LIG 1 -0.350 2.804 -0.054 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 25 ATOM 25 C LIG 1 -0.585 -1.469 -1.500 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -0.655 -2.840 -1.192 0.00 0.00 +0.145 A ATOM 27 F LIG 1 -0.743 -3.211 0.096 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -0.638 -3.816 -2.189 0.00 0.00 +0.076 A ATOM 29 CL LIG 1 -0.722 -5.487 -1.785 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 -0.552 -3.438 -3.526 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -0.494 -2.084 -3.856 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -0.514 -1.108 -2.853 0.00 0.00 +0.007 A ENDBRANCH 2 25 BRANCH 1 34 ATOM 33 O LIG 1 2.030 1.553 0.855 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 1.605 0.790 -0.010 0.00 0.00 +0.231 C ATOM 35 N LIG 1 2.392 -0.169 -0.618 0.00 0.00 -0.311 N ATOM 36 H LIG 1 1.989 -0.761 -1.333 0.00 0.00 +0.149 HD BRANCH 35 37 ATOM 37 C LIG 1 3.777 -0.444 -0.251 0.00 0.00 +0.073 C ATOM 38 C LIG 1 3.916 -0.926 1.195 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.344 -1.384 1.516 0.00 0.00 +0.033 C ATOM 40 C LIG 1 6.421 -0.628 0.730 0.00 0.00 +0.115 C ATOM 41 C LIG 1 5.961 0.769 0.327 0.00 0.00 +0.033 C ATOM 42 C LIG 1 4.717 0.733 -0.567 0.00 0.00 +0.025 C BRANCH 40 43 ATOM 43 O LIG 1 6.726 -1.373 -0.449 0.00 0.00 -0.392 OA ATOM 44 H LIG 1 7.488 -0.941 -0.874 0.00 0.00 +0.210 HD ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 1 34 TORSDOF 4