REMARK Name = BDB047703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.371 2.084 -1.953 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.635 1.672 -0.879 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -1.069 0.331 -1.145 0.00 0.00 -0.492 OA BRANCH 3 7 ATOM 4 C LIG 1 -4.338 -1.230 0.948 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.670 -0.109 1.464 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.571 0.442 0.796 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.120 -0.122 -0.397 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -2.759 -1.258 -0.896 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.859 -1.809 -0.233 0.00 0.00 +0.007 A BRANCH 4 10 ATOM 10 C LIG 1 -5.536 -1.795 1.671 0.00 0.00 +0.053 C BRANCH 10 11 ATOM 11 C LIG 1 -6.962 -1.368 1.207 0.00 0.00 +0.068 C ATOM 12 C LIG 1 -7.928 -1.816 2.338 0.00 0.00 +0.023 C BRANCH 11 14 ATOM 13 C LIG 1 -6.665 0.768 -0.301 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -7.137 0.165 1.021 0.00 0.00 +0.015 C ENDBRANCH 11 14 BRANCH 11 15 ATOM 15 C LIG 1 -7.393 -2.154 -0.030 0.00 0.00 +0.311 C ATOM 16 O LIG 1 -6.815 -3.093 -0.551 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 -8.585 -1.760 -0.522 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -8.733 -2.357 -1.286 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 4 10 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 1.704 1.347 -1.817 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 2.312 1.738 -0.578 0.00 0.00 -0.490 OA BRANCH 20 21 ATOM 21 C LIG 1 3.679 1.645 -0.538 0.00 0.00 +0.139 A ATOM 22 C LIG 1 4.377 2.604 0.218 0.00 0.00 +0.086 A ATOM 23 CL LIG 1 3.542 3.869 1.056 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 5.773 2.571 0.292 0.00 0.00 +0.070 A ATOM 25 C LIG 1 6.474 1.558 -0.358 0.00 0.00 +0.130 A ATOM 26 C LIG 1 5.788 0.589 -1.097 0.00 0.00 +0.050 A ATOM 27 C LIG 1 4.392 0.625 -1.177 0.00 0.00 +0.051 A BRANCH 25 28 ATOM 28 O LIG 1 7.849 1.620 -0.292 0.00 0.00 -0.456 OA BRANCH 28 29 ATOM 29 C LIG 1 8.533 0.446 -0.065 0.00 0.00 +0.129 A ATOM 30 C LIG 1 8.221 -0.413 0.993 0.00 0.00 +0.049 A ATOM 31 C LIG 1 8.996 -1.554 1.206 0.00 0.00 +0.042 A ATOM 32 C LIG 1 10.079 -1.815 0.371 0.00 0.00 +0.124 A ATOM 33 F LIG 1 10.832 -2.900 0.586 0.00 0.00 -0.205 F ATOM 34 C LIG 1 10.404 -0.957 -0.674 0.00 0.00 +0.042 A ATOM 35 C LIG 1 9.632 0.184 -0.889 0.00 0.00 +0.049 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 13