REMARK Name = BDB019563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.158 -0.174 -1.481 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.059 -1.496 -1.079 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.313 -1.898 -0.598 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.346 -0.945 -0.543 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.147 0.383 -0.956 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.889 0.754 -1.445 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.539 -3.287 -0.165 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.780 -3.648 1.178 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 -1.805 -2.473 2.450 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.994 -4.981 1.538 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -1.965 -5.965 0.560 0.00 0.00 +0.125 A ATOM 12 F LIG 1 -2.171 -7.243 0.904 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -1.726 -5.646 -0.770 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -1.513 -4.314 -1.130 0.00 0.00 +0.013 A ENDBRANCH 3 7 BRANCH 1 16 ATOM 15 O LIG 1 2.205 -0.579 -2.561 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 1.514 0.217 -1.938 0.00 0.00 +0.244 C ATOM 17 N LIG 1 1.922 1.483 -1.574 0.00 0.00 -0.307 N ATOM 18 H LIG 1 1.393 1.974 -0.863 0.00 0.00 +0.149 HD BRANCH 17 19 ATOM 19 C LIG 1 3.278 1.926 -1.802 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 C LIG 1 4.131 1.682 -0.583 0.00 0.00 -0.029 A ATOM 21 C LIG 1 4.731 0.428 -0.381 0.00 0.00 +0.026 A ATOM 22 C LIG 1 5.500 0.179 0.761 0.00 0.00 +0.060 A ATOM 23 CL LIG 1 6.204 -1.389 0.932 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 5.672 1.186 1.716 0.00 0.00 +0.059 A ATOM 25 CL LIG 1 6.608 0.956 3.150 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 5.071 2.434 1.526 0.00 0.00 +0.022 A ATOM 27 C LIG 1 4.301 2.680 0.385 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 16 BRANCH 5 28 ATOM 28 C LIG 1 -3.261 1.394 -0.850 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 N LIG 1 -3.410 1.886 0.514 0.00 0.00 -0.323 N ATOM 30 C LIG 1 -2.729 2.919 1.130 0.00 0.00 +0.215 A ATOM 31 N LIG 1 -3.178 3.074 2.370 0.00 0.00 -0.232 NA ATOM 32 C LIG 1 -4.155 2.136 2.551 0.00 0.00 +0.131 A ATOM 33 C LIG 1 -4.324 1.394 1.411 0.00 0.00 +0.107 A BRANCH 30 34 ATOM 34 C LIG 1 -1.648 3.715 0.469 0.00 0.00 +0.451 C ATOM 35 F LIG 1 -1.976 4.064 -0.806 0.00 0.00 -0.163 F ATOM 36 F LIG 1 -1.359 4.872 1.117 0.00 0.00 -0.163 F ATOM 37 F LIG 1 -0.479 3.021 0.376 0.00 0.00 -0.163 F ENDBRANCH 30 34 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 7