REMARK Name = BDB060055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.205 -0.028 1.597 0.00 0.00 -0.027 A ATOM 2 C LIG 1 1.522 0.260 1.162 0.00 0.00 -0.027 A ATOM 3 C LIG 1 2.482 0.673 2.108 0.00 0.00 +0.005 A ATOM 4 C LIG 1 2.163 0.776 3.461 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.881 0.464 3.894 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.085 0.061 2.973 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.891 -0.484 0.647 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 N LIG 1 -2.240 0.056 0.982 0.00 0.00 -0.161 NA BRANCH 8 9 ATOM 9 S LIG 1 -2.559 1.574 0.256 0.00 0.00 +0.067 S ATOM 10 O LIG 1 -1.437 2.455 0.498 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 -2.983 1.301 -1.100 0.00 0.00 -0.153 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.910 2.196 1.178 0.00 0.00 +0.175 A ATOM 13 C LIG 1 -5.096 2.567 0.562 0.00 0.00 +0.152 A ATOM 14 F LIG 1 -5.262 2.486 -0.764 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -6.165 3.048 1.319 0.00 0.00 +0.040 A ATOM 16 C LIG 1 -6.044 3.168 2.703 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -4.846 2.811 3.322 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -3.785 2.330 2.556 0.00 0.00 +0.152 A ATOM 19 F LIG 1 -2.657 1.989 3.190 0.00 0.00 -0.203 F ENDBRANCH 9 12 ENDBRANCH 8 9 BRANCH 8 20 ATOM 20 C LIG 1 -3.319 -0.966 0.831 0.00 0.00 +0.230 C BRANCH 20 22 ATOM 21 O LIG 1 -4.814 -1.478 -1.018 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 -3.680 -1.390 -0.573 0.00 0.00 +0.321 C BRANCH 22 23 ATOM 23 O LIG 1 -2.612 -1.738 -1.319 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 -2.962 -1.851 -2.229 0.00 0.00 +0.295 HD ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 8 20 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 25 ATOM 25 C LIG 1 1.952 0.114 -0.286 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 N LIG 1 2.082 -1.317 -0.681 0.00 0.00 -0.161 NA BRANCH 26 27 ATOM 27 S LIG 1 1.786 -1.682 -2.324 0.00 0.00 +0.067 S ATOM 28 O LIG 1 1.863 -3.122 -2.414 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 0.560 -1.016 -2.702 0.00 0.00 -0.153 OA BRANCH 27 30 ATOM 30 C LIG 1 3.115 -0.967 -3.213 0.00 0.00 +0.175 A ATOM 31 C LIG 1 4.182 -1.745 -3.642 0.00 0.00 +0.152 A ATOM 32 F LIG 1 4.288 -3.035 -3.309 0.00 0.00 -0.203 F ATOM 33 C LIG 1 5.208 -1.188 -4.407 0.00 0.00 +0.040 A ATOM 34 C LIG 1 5.159 0.158 -4.762 0.00 0.00 +0.006 A ATOM 35 C LIG 1 4.085 0.941 -4.342 0.00 0.00 +0.040 A ATOM 36 C LIG 1 3.070 0.374 -3.571 0.00 0.00 +0.152 A ATOM 37 F LIG 1 2.083 1.174 -3.153 0.00 0.00 -0.203 F ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 38 ATOM 38 C LIG 1 3.269 -2.016 -0.072 0.00 0.00 +0.230 C BRANCH 38 39 ATOM 39 C LIG 1 2.832 -3.191 0.784 0.00 0.00 +0.321 C ATOM 40 O LIG 1 3.609 -3.898 1.413 0.00 0.00 -0.250 OA BRANCH 39 41 ATOM 41 O LIG 1 1.489 -3.377 0.799 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 1.089 -2.704 0.204 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 26 38 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 14