REMARK Name = BDB005841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.297 1.492 0.171 0.00 0.00 +0.140 A ATOM 2 N LIG 1 0.792 0.245 0.505 0.00 0.00 -0.323 N ATOM 3 C LIG 1 1.611 -0.717 -0.068 0.00 0.00 +0.095 A ATOM 4 C LIG 1 2.510 0.025 -0.829 0.00 0.00 +0.094 A ATOM 5 C LIG 1 3.470 -0.600 -1.624 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.462 -1.982 -1.600 0.00 0.00 +0.112 A ATOM 7 N LIG 1 2.607 -2.715 -0.849 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 1.683 -2.116 -0.054 0.00 0.00 +0.099 A ATOM 9 N LIG 1 2.307 1.364 -0.669 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.418 -2.772 -2.413 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.468 -2.198 -3.024 0.00 0.00 -0.270 N ATOM 12 H LIG 1 5.793 -1.249 -3.015 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.135 -3.180 -3.650 0.00 0.00 +0.440 A ATOM 14 O LIG 1 7.162 -3.038 -4.295 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.475 -4.361 -3.441 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.351 -4.049 -2.615 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.866 -3.011 0.746 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.086 -3.854 0.158 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.858 -4.692 0.957 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -2.054 -5.704 0.259 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.650 -4.676 2.326 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.272 -3.893 2.936 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.022 -3.105 2.129 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.763 2.807 0.692 0.00 0.00 +0.184 C BRANCH 24 26 ATOM 25 C LIG 1 0.848 4.416 2.651 0.00 0.00 +0.007 C ATOM 26 C LIG 1 1.408 3.135 2.046 0.00 0.00 +0.036 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 O LIG 1 1.115 3.853 -0.226 0.00 0.00 -0.360 OA BRANCH 27 28 ATOM 28 C LIG 1 0.338 3.848 -1.433 0.00 0.00 +0.273 C BRANCH 28 29 ATOM 29 C LIG 1 0.737 4.979 -2.375 0.00 0.00 +0.413 C ATOM 30 F LIG 1 2.023 4.887 -2.774 0.00 0.00 -0.168 F ATOM 31 F LIG 1 -0.035 4.946 -3.489 0.00 0.00 -0.168 F ATOM 32 F LIG 1 0.557 6.190 -1.802 0.00 0.00 -0.168 F ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 -0.406 -0.000 1.295 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 -1.619 -0.459 0.458 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -2.151 0.672 -0.445 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -3.591 0.406 -0.867 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -4.538 0.415 0.346 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -5.787 -0.416 0.046 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.844 -0.055 1.638 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.722 -1.050 1.361 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9