REMARK Name = BDB004461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.422 2.721 -0.843 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.334 2.266 -0.550 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.029 1.299 0.389 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.408 1.075 0.509 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -0.971 2.016 -0.536 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -2.284 2.239 -0.927 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -2.524 3.165 -1.951 0.00 0.00 +0.060 A ATOM 8 CL LIG 1 -4.170 3.413 -2.421 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 -1.455 3.856 -2.564 0.00 0.00 +0.060 A ATOM 10 CL LIG 1 -1.712 5.009 -3.827 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -0.135 3.626 -2.162 0.00 0.00 +0.035 A ATOM 12 C LIG 1 0.070 2.703 -1.155 0.00 0.00 +0.046 A ENDROOT BRANCH 4 13 ATOM 13 C LIG 1 -0.944 1.456 1.904 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.829 0.610 2.599 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -2.333 0.965 3.854 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -1.959 2.174 4.434 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -2.576 2.609 5.979 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -1.087 3.031 3.770 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -0.587 2.678 2.513 0.00 0.00 +0.010 A ENDBRANCH 4 13 BRANCH 3 20 ATOM 20 C LIG 1 2.011 0.741 1.302 0.00 0.00 +0.146 C BRANCH 20 21 ATOM 21 C LIG 1 2.608 -0.557 0.816 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.257 -1.773 1.423 0.00 0.00 +0.007 A ATOM 23 C LIG 1 2.807 -2.976 0.974 0.00 0.00 +0.033 A ATOM 24 C LIG 1 3.711 -2.965 -0.095 0.00 0.00 +0.126 A ATOM 25 C LIG 1 4.071 -1.762 -0.712 0.00 0.00 +0.033 A ATOM 26 C LIG 1 3.520 -0.563 -0.253 0.00 0.00 +0.007 A BRANCH 24 27 ATOM 27 N LIG 1 4.286 -4.228 -0.573 0.00 0.00 +0.056 N ATOM 28 O LIG 1 4.024 -5.258 0.065 0.00 0.00 -0.126 OA ATOM 29 O LIG 1 4.998 -4.192 -1.586 0.00 0.00 -0.126 OA ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 3 20 BRANCH 4 30 ATOM 30 O LIG 1 -0.730 -0.289 0.237 0.00 0.00 -0.347 OA BRANCH 30 31 ATOM 31 C LIG 1 -0.403 -0.800 -1.053 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 C LIG 1 -1.301 -1.987 -1.331 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -0.977 -3.305 -0.655 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -0.724 -3.142 -2.127 0.00 0.00 +0.012 C BRANCH 32 35 ATOM 35 C LIG 1 -2.752 -1.639 -1.548 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -2.862 -0.809 -2.696 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 -3.811 -0.721 -2.889 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 9