REMARK Name = BDB047262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.881 -0.383 1.346 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.035 -0.858 0.786 0.00 0.00 +0.124 A ATOM 3 C LIG 1 3.149 -0.033 0.953 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.390 -0.393 0.426 0.00 0.00 +0.129 A ATOM 5 O LIG 1 5.408 0.493 0.642 0.00 0.00 -0.474 OA ATOM 6 C LIG 1 6.641 0.277 -0.066 0.00 0.00 +0.203 C ATOM 7 C LIG 1 6.984 -1.218 -0.151 0.00 0.00 +0.064 C ATOM 8 C LIG 1 5.867 -2.004 -0.818 0.00 0.00 +0.043 C ATOM 9 C LIG 1 6.527 0.964 -1.435 0.00 0.00 +0.068 C ATOM 10 C LIG 1 4.539 -1.601 -0.255 0.00 0.00 -0.005 A ATOM 11 C LIG 1 3.421 -2.424 -0.432 0.00 0.00 +0.011 A ATOM 12 C LIG 1 2.175 -2.057 0.088 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 13 C LIG 1 7.749 0.983 0.753 0.00 0.00 +0.349 C ATOM 14 O LIG 1 7.587 1.525 1.837 0.00 0.00 -0.246 OA BRANCH 13 15 ATOM 15 O LIG 1 8.980 0.956 0.178 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 9.038 0.512 -0.686 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 6 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -0.293 -1.177 1.199 0.00 0.00 +0.232 C BRANCH 17 18 ATOM 18 C LIG 1 -1.458 -0.474 1.886 0.00 0.00 +0.082 C BRANCH 18 19 ATOM 19 C LIG 1 -1.720 0.913 1.302 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 -2.874 1.492 1.912 0.00 0.00 -0.490 OA BRANCH 20 25 ATOM 21 C LIG 1 -6.694 1.179 0.218 0.00 0.00 +0.122 A ATOM 22 C LIG 1 -6.426 2.060 1.265 0.00 0.00 +0.069 A ATOM 23 C LIG 1 -5.141 2.144 1.810 0.00 0.00 +0.086 A ATOM 24 CL LIG 1 -4.886 3.259 3.109 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 -4.096 1.351 1.312 0.00 0.00 +0.139 A ATOM 26 C LIG 1 -4.375 0.464 0.269 0.00 0.00 +0.051 A ATOM 27 C LIG 1 -5.665 0.380 -0.277 0.00 0.00 +0.049 A BRANCH 21 28 ATOM 28 O LIG 1 -7.987 1.193 -0.224 0.00 0.00 -0.492 OA BRANCH 28 30 ATOM 29 C LIG 1 -9.789 0.512 -1.625 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -8.319 0.319 -1.302 0.00 0.00 +0.225 C ENDBRANCH 28 30 ENDBRANCH 21 28 ENDBRANCH 20 25 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 10