REMARK Name = BDB017627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.136 -0.567 1.147 0.00 0.00 -0.323 N ATOM 2 C LIG 1 1.594 -0.861 2.484 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.440 -1.889 2.403 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.688 -1.524 1.520 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.241 -0.619 0.434 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.235 -0.805 0.007 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.167 0.697 0.622 0.00 0.00 +0.042 A ATOM 8 C LIG 1 5.519 0.880 1.843 0.00 0.00 +0.053 A ATOM 9 C LIG 1 4.197 0.460 2.005 0.00 0.00 +0.148 A ATOM 10 F LIG 1 3.637 0.690 3.204 0.00 0.00 -0.203 F ATOM 11 C LIG 1 3.452 -0.150 0.973 0.00 0.00 +0.101 A ATOM 12 C LIG 1 4.144 -0.296 -0.248 0.00 0.00 +0.148 A ATOM 13 F LIG 1 3.552 -0.879 -1.303 0.00 0.00 -0.203 F ATOM 14 C LIG 1 5.468 0.116 -0.433 0.00 0.00 +0.053 A BRANCH 7 16 ATOM 15 O LIG 1 7.980 2.071 1.201 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 7.572 1.162 0.487 0.00 0.00 +0.244 C ATOM 17 N LIG 1 8.353 0.496 -0.439 0.00 0.00 -0.308 N ATOM 18 H LIG 1 8.010 -0.355 -0.865 0.00 0.00 +0.149 HD BRANCH 17 19 ATOM 19 C LIG 1 9.729 0.827 -0.639 0.00 0.00 +0.073 C ATOM 20 C LIG 1 10.134 1.734 -1.768 0.00 0.00 +0.024 C ATOM 21 C LIG 1 10.486 0.276 -1.817 0.00 0.00 +0.024 C ENDBRANCH 17 19 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 22 ATOM 22 C LIG 1 -1.801 -0.940 2.283 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 -3.054 -0.744 1.455 0.00 0.00 -0.031 A ATOM 24 C LIG 1 -3.595 0.533 1.265 0.00 0.00 +0.031 A ATOM 25 C LIG 1 -4.753 0.699 0.497 0.00 0.00 +0.051 A ATOM 26 C LIG 1 -5.412 -0.396 -0.083 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -6.645 -0.149 -0.869 0.00 0.00 +0.045 A ATOM 28 N LIG 1 -7.364 -1.230 -1.376 0.00 0.00 -0.343 N ATOM 29 H LIG 1 -7.275 -2.070 -0.811 0.00 0.00 +0.146 HD ATOM 30 C LIG 1 -8.707 -1.046 -1.913 0.00 0.00 +0.102 C ATOM 31 C LIG 1 -8.754 0.240 -2.729 0.00 0.00 +0.023 C ATOM 32 C LIG 1 -8.283 1.433 -1.891 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -7.059 1.118 -1.072 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -6.339 2.273 -0.472 0.00 0.00 +0.254 A ATOM 35 O LIG 1 -6.716 3.430 -0.639 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 -4.852 -1.668 0.097 0.00 0.00 +0.012 A ATOM 37 N LIG 1 -5.245 1.992 0.293 0.00 0.00 -0.322 N ATOM 38 H LIG 1 -4.772 2.791 0.691 0.00 0.00 +0.169 HD ATOM 39 C LIG 1 -3.692 -1.841 0.860 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 5