REMARK Name = BDB056096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.344 -0.899 0.523 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.899 0.576 0.577 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.988 1.552 0.171 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.217 2.450 1.213 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.150 3.462 1.137 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.878 3.563 -0.048 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.667 2.667 -1.111 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.061 4.804 -0.212 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.393 2.155 2.285 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -1.370 2.647 3.166 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.715 1.648 -1.006 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -0.582 1.055 2.025 0.00 0.00 +0.230 C ATOM 13 O LIG 1 0.223 0.596 2.819 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.323 0.594 -0.370 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.900 -0.838 -0.278 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.072 -1.643 0.513 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.204 -2.544 0.043 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 1.301 1.742 -0.177 0.00 0.00 -0.004 A ATOM 19 C LIG 1 1.202 2.876 -0.999 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.255 2.912 -1.950 0.00 0.00 -0.204 F ATOM 21 C LIG 1 2.071 3.958 -0.853 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.937 5.336 -1.876 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 3.061 3.928 0.126 0.00 0.00 +0.023 A ATOM 24 C LIG 1 3.173 2.815 0.958 0.00 0.00 +0.002 A ATOM 25 C LIG 1 2.301 1.732 0.808 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.033 -1.461 -1.687 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.177 -1.263 -2.409 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.134 -1.733 -3.309 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.126 -2.130 -2.189 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.408 -0.587 -1.994 0.00 0.00 +0.078 C ATOM 31 C LIG 1 4.556 -0.682 -3.027 0.00 0.00 +0.053 C ATOM 32 C LIG 1 5.526 -0.869 -1.839 0.00 0.00 +0.118 C ATOM 33 C LIG 1 4.314 -1.391 -1.034 0.00 0.00 +0.053 C BRANCH 32 34 ATOM 34 O LIG 1 6.598 -1.803 -2.050 0.00 0.00 -0.392 OA ATOM 35 H LIG 1 7.014 -1.917 -1.178 0.00 0.00 +0.210 HD ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 36 ATOM 36 C LIG 1 -2.278 -1.341 1.670 0.00 0.00 +0.026 C BRANCH 36 38 ATOM 37 C LIG 1 -2.233 -3.886 1.263 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -3.110 -2.643 1.477 0.00 0.00 -0.036 C ATOM 39 C LIG 1 -4.085 -2.503 0.294 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.941 -2.859 2.761 0.00 0.00 +0.010 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 6