REMARK Name = BDB050114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.661 -7.041 -1.270 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -2.448 -5.863 -1.790 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -2.418 -4.693 -1.039 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -3.023 -3.495 -1.649 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -3.268 -2.337 -0.637 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -3.377 -2.878 0.750 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -4.002 -3.686 0.689 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -2.033 -3.404 1.106 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.049 -2.222 1.257 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.139 -1.221 0.122 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.204 -1.257 -0.715 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -1.511 -4.468 0.094 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -3.103 -5.968 -2.826 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.031 -0.247 0.018 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.677 -0.099 -1.180 0.00 0.00 +0.008 A ATOM 16 C LIG 1 1.696 0.852 -1.294 0.00 0.00 +0.004 A ATOM 17 C LIG 1 2.037 1.668 -0.208 0.00 0.00 -0.047 A ATOM 18 C LIG 1 1.356 1.498 1.002 0.00 0.00 +0.004 A ATOM 19 C LIG 1 0.335 0.545 1.114 0.00 0.00 +0.008 A BRANCH 17 20 ATOM 20 C LIG 1 3.096 2.731 -0.364 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 4.518 2.178 -0.463 0.00 0.00 +0.046 C BRANCH 21 22 ATOM 22 C LIG 1 5.115 1.821 0.895 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 6.455 1.367 0.660 0.00 0.00 -0.486 OA BRANCH 23 24 ATOM 24 C LIG 1 7.339 1.493 1.700 0.00 0.00 +0.192 A ATOM 25 C LIG 1 8.691 1.578 1.340 0.00 0.00 +0.186 A ATOM 26 F LIG 1 9.027 1.550 0.038 0.00 0.00 -0.200 F ATOM 27 C LIG 1 9.690 1.706 2.311 0.00 0.00 +0.080 A ATOM 28 CL LIG 1 11.352 1.825 1.854 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 9.347 1.742 3.665 0.00 0.00 +0.026 A ATOM 30 C LIG 1 8.003 1.639 4.038 0.00 0.00 +0.044 A ATOM 31 C LIG 1 7.011 1.511 3.059 0.00 0.00 +0.168 A ATOM 32 F LIG 1 5.738 1.384 3.466 0.00 0.00 -0.202 F ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 33 ATOM 33 C LIG 1 -2.421 -0.290 -1.829 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -2.632 1.052 -1.534 0.00 0.00 -0.290 N ATOM 35 O LIG 1 -2.410 -0.742 -2.977 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.680 1.996 -2.639 0.00 0.00 +0.077 C ATOM 37 C LIG 1 -1.714 3.156 -2.713 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -1.601 2.040 -3.697 0.00 0.00 +0.024 C ENDBRANCH 34 36 BRANCH 34 39 ATOM 39 C LIG 1 -2.936 1.599 -0.198 0.00 0.00 +0.145 C BRANCH 39 40 ATOM 40 C LIG 1 -4.413 1.880 0.022 0.00 0.00 -0.010 A ATOM 41 C LIG 1 -4.999 3.162 -0.127 0.00 0.00 +0.064 A ATOM 42 CL LIG 1 -4.024 4.539 -0.550 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -6.380 3.331 0.085 0.00 0.00 +0.060 A ATOM 44 CL LIG 1 -7.170 4.866 -0.075 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 -7.182 2.241 0.437 0.00 0.00 +0.021 A ATOM 46 C LIG 1 -6.611 0.977 0.604 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -5.242 0.805 0.406 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 11 33 TORSDOF 10