REMARK Name = BDB010177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.355 -1.081 -0.380 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.122 -0.928 0.255 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.226 -1.759 1.310 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -1.450 -1.451 1.813 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.927 -0.509 1.036 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.550 -2.744 1.784 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 1.689 -2.859 1.101 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.971 -0.093 0.126 0.00 0.00 -0.303 N ATOM 9 N LIG 1 2.124 -2.099 0.057 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -3.160 0.061 1.113 0.00 0.00 -0.294 N ATOM 11 C LIG 1 -4.191 -0.318 0.120 0.00 0.00 +0.106 C ATOM 12 C LIG 1 -5.473 0.298 0.696 0.00 0.00 +0.029 C ATOM 13 C LIG 1 -5.252 0.401 2.201 0.00 0.00 +0.021 C ATOM 14 C LIG 1 -3.790 0.040 2.441 0.00 0.00 +0.108 C BRANCH 11 15 ATOM 15 C LIG 1 -4.269 -1.813 -0.162 0.00 0.00 -0.024 A ATOM 16 C LIG 1 -4.898 -2.722 0.701 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -4.922 -4.081 0.399 0.00 0.00 +0.124 A ATOM 18 F LIG 1 -5.536 -4.929 1.234 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -4.324 -4.572 -0.754 0.00 0.00 +0.038 A ATOM 20 C LIG 1 -3.688 -3.689 -1.622 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -3.661 -2.322 -1.328 0.00 0.00 +0.005 A ENDBRANCH 11 15 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 1.781 -0.257 -1.408 0.00 0.00 -0.324 N ATOM 23 H LIG 1 1.474 0.696 -1.248 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 3.460 -1.560 -2.692 0.00 0.00 +0.028 C ATOM 25 C LIG 1 3.154 -0.275 -1.929 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 4.213 0.018 -0.867 0.00 0.00 +0.009 C ATOM 27 C LIG 1 4.115 1.397 -0.154 0.00 0.00 +0.005 C ATOM 28 C LIG 1 5.657 1.425 -0.152 0.00 0.00 +0.001 C ATOM 29 C LIG 1 5.602 0.495 -1.381 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 2.651 -3.941 1.518 0.00 0.00 +0.375 C ATOM 31 O LIG 1 2.497 -4.744 2.421 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 3.767 -3.913 0.732 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 3.671 -3.188 0.071 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 -1.111 1.033 -0.785 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 -0.260 2.230 -0.413 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -0.045 2.612 0.919 0.00 0.00 +0.006 A ATOM 37 C LIG 1 0.742 3.726 1.224 0.00 0.00 +0.013 A ATOM 38 C LIG 1 1.309 4.501 0.203 0.00 0.00 +0.055 A ATOM 39 C LIG 1 1.074 4.137 -1.130 0.00 0.00 +0.013 A ATOM 40 C LIG 1 0.289 3.023 -1.434 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 2.183 5.686 0.533 0.00 0.00 +0.417 C ATOM 42 F LIG 1 2.120 6.671 -0.406 0.00 0.00 -0.166 F ATOM 43 F LIG 1 3.498 5.344 0.627 0.00 0.00 -0.166 F ATOM 44 F LIG 1 1.863 6.279 1.716 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 10