REMARK Name = BDB047696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.806 0.662 0.916 0.00 0.00 +0.044 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.237 0.119 -0.061 0.00 0.00 +0.044 C BRANCH 2 3 ATOM 3 C LIG 1 -1.148 -0.908 0.610 0.00 0.00 +0.229 C BRANCH 3 4 ATOM 4 O LIG 1 -2.091 -1.432 -0.323 0.00 0.00 -0.492 OA BRANCH 4 8 ATOM 5 C LIG 1 -5.875 0.202 -0.884 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -4.963 0.912 -0.107 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -3.681 0.399 0.118 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -3.304 -0.817 -0.453 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -4.213 -1.497 -1.268 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -5.493 -0.986 -1.496 0.00 0.00 +0.049 A BRANCH 5 11 ATOM 11 O LIG 1 -7.100 0.754 -1.125 0.00 0.00 -0.475 OA BRANCH 11 13 ATOM 12 C LIG 1 -9.237 1.355 -0.320 0.00 0.00 +0.067 C ATOM 13 C LIG 1 -8.171 0.243 -0.315 0.00 0.00 +0.200 C ATOM 14 C LIG 1 -8.791 -0.988 -0.997 0.00 0.00 +0.067 C BRANCH 13 15 ATOM 15 C LIG 1 -7.868 -0.091 1.166 0.00 0.00 +0.348 C ATOM 16 O LIG 1 -7.994 -1.176 1.714 0.00 0.00 -0.247 OA BRANCH 15 17 ATOM 17 O LIG 1 -7.435 0.968 1.887 0.00 0.00 -0.478 OA ATOM 18 H LIG 1 -7.262 0.586 2.773 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 5 11 ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 1.708 1.716 0.273 0.00 0.00 +0.229 C BRANCH 19 20 ATOM 20 O LIG 1 2.400 1.197 -0.860 0.00 0.00 -0.490 OA BRANCH 20 21 ATOM 21 C LIG 1 3.616 0.590 -0.701 0.00 0.00 +0.139 A ATOM 22 C LIG 1 4.287 0.212 -1.877 0.00 0.00 +0.086 A ATOM 23 CL LIG 1 3.602 0.509 -3.439 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 5.534 -0.416 -1.825 0.00 0.00 +0.070 A ATOM 25 C LIG 1 6.128 -0.663 -0.591 0.00 0.00 +0.130 A ATOM 26 C LIG 1 5.463 -0.322 0.587 0.00 0.00 +0.050 A ATOM 27 C LIG 1 4.214 0.308 0.531 0.00 0.00 +0.051 A BRANCH 25 28 ATOM 28 O LIG 1 7.340 -1.313 -0.599 0.00 0.00 -0.456 OA BRANCH 28 29 ATOM 29 C LIG 1 8.334 -0.812 0.212 0.00 0.00 +0.129 A ATOM 30 C LIG 1 8.659 0.549 0.255 0.00 0.00 +0.049 A ATOM 31 C LIG 1 9.702 0.983 1.075 0.00 0.00 +0.042 A ATOM 32 C LIG 1 10.418 0.055 1.826 0.00 0.00 +0.124 A ATOM 33 F LIG 1 11.418 0.473 2.611 0.00 0.00 -0.205 F ATOM 34 C LIG 1 10.116 -1.302 1.768 0.00 0.00 +0.042 A ATOM 35 C LIG 1 9.072 -1.739 0.951 0.00 0.00 +0.049 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 13