REMARK Name = BDB011286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.679 -0.601 0.517 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.766 -0.282 -0.491 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.477 -0.336 0.070 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.872 -0.069 -0.366 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.586 -0.461 0.890 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.705 -0.799 1.944 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.954 -1.102 3.099 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.388 -0.717 1.375 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.958 -0.888 1.680 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.976 -0.768 0.882 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.501 -1.987 1.369 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.660 -3.136 1.863 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.897 -2.188 1.371 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.766 -1.229 0.858 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.245 -0.052 0.342 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.306 1.141 -0.302 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.870 0.178 0.351 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.072 1.377 -0.787 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.499 1.669 -2.095 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.678 2.992 -2.507 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.430 4.035 -1.619 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.645 5.663 -2.131 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.007 3.768 -0.320 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.829 2.446 0.095 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.923 0.529 0.581 0.00 0.00 +0.129 A ATOM 26 C LIG 1 3.138 -0.626 0.377 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.758 -1.852 0.098 0.00 0.00 +0.028 A ATOM 28 C LIG 1 5.147 -1.926 -0.004 0.00 0.00 +0.060 A ATOM 29 C LIG 1 5.928 -0.778 0.159 0.00 0.00 +0.018 A ATOM 30 C LIG 1 5.316 0.443 0.457 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 31 C LIG 1 4.003 2.851 1.151 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.243 1.681 0.882 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 5.763 -3.229 -0.329 0.00 0.00 +0.337 C ATOM 34 O LIG 1 5.321 -3.980 -1.180 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 6.838 -3.505 0.438 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 6.966 -2.895 1.190 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 37 ATOM 37 C LIG 1 1.018 0.053 -1.893 0.00 0.00 +0.081 C ATOM 38 C LIG 1 1.807 -1.011 -2.655 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.616 1.446 -2.075 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7