REMARK Name = BDB054042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.896 -1.401 0.809 0.00 0.00 -0.241 N ATOM 2 C LIG 1 0.034 -2.174 1.543 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.740 -1.304 2.385 0.00 0.00 +0.071 A ATOM 4 C LIG 1 1.723 -1.742 3.252 0.00 0.00 +0.028 A ATOM 5 C LIG 1 1.995 -3.111 3.279 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.287 -3.998 2.449 0.00 0.00 +0.002 A ATOM 7 N LIG 1 0.263 -0.007 2.170 0.00 0.00 -0.287 N ATOM 8 C LIG 1 0.296 -3.533 1.573 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -0.740 -0.041 1.175 0.00 0.00 +0.336 A ATOM 10 O LIG 1 -1.289 0.954 0.723 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -5.252 -0.881 -2.294 0.00 0.00 +0.124 A ATOM 12 C LIG 1 -4.496 -2.044 -2.480 0.00 0.00 +0.095 A ATOM 13 C LIG 1 -3.374 -2.206 -1.669 0.00 0.00 +0.173 A ATOM 14 C LIG 1 -2.936 -1.296 -0.720 0.00 0.00 +0.066 A ATOM 15 C LIG 1 -1.755 -1.905 -0.165 0.00 0.00 +0.192 A ATOM 16 N LIG 1 -1.572 -3.116 -0.726 0.00 0.00 -0.059 NA ATOM 17 C LIG 1 -3.720 -0.137 -0.542 0.00 0.00 +0.019 A ATOM 18 O LIG 1 -2.554 -3.282 -1.671 0.00 0.00 -0.352 OA ATOM 19 C LIG 1 -4.867 0.059 -1.335 0.00 0.00 +0.046 A BRANCH 11 21 ATOM 20 C LIG 1 -7.195 0.342 -2.930 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -6.350 -0.790 -3.108 0.00 0.00 -0.495 OA ENDBRANCH 11 21 ENDBRANCH 1 15 BRANCH 7 22 ATOM 22 C LIG 1 0.752 1.194 2.813 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 C LIG 1 2.111 1.641 2.316 0.00 0.00 -0.006 A ATOM 24 C LIG 1 3.126 2.068 3.189 0.00 0.00 +0.046 A ATOM 25 CL LIG 1 2.918 2.105 4.904 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 4.360 2.487 2.687 0.00 0.00 +0.024 A ATOM 27 C LIG 1 4.587 2.507 1.310 0.00 0.00 +0.047 A ATOM 28 C LIG 1 3.588 2.110 0.418 0.00 0.00 +0.122 A ATOM 29 C LIG 1 2.358 1.688 0.923 0.00 0.00 +0.052 A BRANCH 28 30 ATOM 30 O LIG 1 3.948 2.169 -0.897 0.00 0.00 -0.478 OA BRANCH 30 31 ATOM 31 C LIG 1 2.958 1.945 -1.908 0.00 0.00 +0.278 C ATOM 32 C LIG 1 2.878 0.453 -2.225 0.00 0.00 +0.064 C BRANCH 31 33 ATOM 33 C LIG 1 3.388 2.705 -3.162 0.00 0.00 +0.346 C ATOM 34 O LIG 1 4.406 3.358 -3.331 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 2.472 2.630 -4.156 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 2.870 3.169 -4.873 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 22 23 ENDBRANCH 7 22 TORSDOF 8