REMARK Name = BDB056917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.393 -0.322 -0.536 0.00 0.00 +0.063 A ATOM 2 C LIG 1 -2.708 0.226 -0.494 0.00 0.00 +0.065 A ATOM 3 C LIG 1 -3.792 -0.654 -0.420 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -5.200 -0.235 -0.491 0.00 0.00 +0.196 A ATOM 5 C LIG 1 -5.701 0.862 0.338 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -5.076 2.095 0.433 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -3.870 2.488 -0.317 0.00 0.00 +0.257 A ATOM 8 O LIG 1 -3.718 3.678 -0.598 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -5.660 3.087 1.246 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -6.839 2.843 1.953 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -7.464 1.607 1.843 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -6.901 0.622 1.033 0.00 0.00 +0.012 A ATOM 13 O LIG 1 -5.995 -0.895 -1.155 0.00 0.00 -0.287 OA ATOM 14 C LIG 1 -3.589 -2.046 -0.358 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -2.307 -2.589 -0.350 0.00 0.00 -0.049 A ATOM 16 C LIG 1 -2.106 -4.075 -0.316 0.00 0.00 +0.044 C ATOM 17 N LIG 1 -2.856 1.621 -0.614 0.00 0.00 -0.321 N ATOM 18 H LIG 1 -2.029 2.148 -0.903 0.00 0.00 +0.169 HD ATOM 19 C LIG 1 -1.220 -1.721 -0.455 0.00 0.00 +0.018 A ENDROOT BRANCH 1 22 ATOM 20 C LIG 1 1.902 0.988 -0.738 0.00 0.00 +0.242 A ATOM 21 O LIG 1 1.021 -0.072 -0.587 0.00 0.00 -0.416 OA ATOM 22 C LIG 1 -0.206 0.529 -0.659 0.00 0.00 +0.251 A ATOM 23 N LIG 1 -0.113 1.828 -0.836 0.00 0.00 -0.107 NA ATOM 24 N LIG 1 1.230 2.120 -0.886 0.00 0.00 -0.108 NA BRANCH 20 26 ATOM 25 C LIG 1 3.912 -0.339 -0.575 0.00 0.00 +0.017 C ATOM 26 C LIG 1 3.316 0.854 -0.730 0.00 0.00 +0.070 C BRANCH 25 28 ATOM 27 C LIG 1 6.261 0.264 0.198 0.00 0.00 +0.141 A ATOM 28 C LIG 1 5.375 -0.511 -0.577 0.00 0.00 +0.019 A ATOM 29 C LIG 1 5.900 -1.530 -1.386 0.00 0.00 +0.027 A ATOM 30 C LIG 1 7.278 -1.737 -1.456 0.00 0.00 +0.020 A ATOM 31 BR LIG 1 7.961 -3.109 -2.564 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 8.156 -0.940 -0.728 0.00 0.00 +0.034 A ATOM 33 C LIG 1 7.647 0.067 0.093 0.00 0.00 +0.061 A ATOM 34 BR LIG 1 8.885 1.149 1.044 0.00 0.00 -0.046 Br BRANCH 27 36 ATOM 35 C LIG 1 5.454 0.743 2.303 0.00 0.00 +0.277 C ATOM 36 O LIG 1 5.776 1.261 1.010 0.00 0.00 -0.493 OA ENDBRANCH 27 36 ENDBRANCH 25 28 ENDBRANCH 20 26 ENDBRANCH 1 22 TORSDOF 4