REMARK Name = BDB028691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.577 1.195 1.139 0.00 0.00 +0.188 A ATOM 2 C LIG 1 0.773 1.394 0.749 0.00 0.00 +0.067 A ATOM 3 C LIG 1 1.444 0.328 1.319 0.00 0.00 +0.170 A ATOM 4 C LIG 1 2.814 0.100 1.202 0.00 0.00 +0.058 A ATOM 5 C LIG 1 3.546 1.032 0.441 0.00 0.00 +0.013 A ATOM 6 C LIG 1 2.884 2.122 -0.141 0.00 0.00 +0.129 A ATOM 7 F LIG 1 3.585 3.022 -0.845 0.00 0.00 -0.205 F ATOM 8 O LIG 1 0.559 -0.447 1.999 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.506 2.326 -0.004 0.00 0.00 +0.054 A ATOM 10 N LIG 1 -0.709 0.096 1.887 0.00 0.00 -0.061 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.624 2.031 0.776 0.00 0.00 -0.196 N ATOM 12 H LIG 1 -1.481 2.724 0.049 0.00 0.00 +0.175 HD BRANCH 11 13 ATOM 13 S LIG 1 -3.242 1.649 0.990 0.00 0.00 +0.081 S ATOM 14 O LIG 1 -3.463 1.530 2.416 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -3.980 2.631 0.216 0.00 0.00 -0.150 OA BRANCH 13 17 ATOM 16 C LIG 1 -4.096 -0.979 0.790 0.00 0.00 +0.150 A ATOM 17 C LIG 1 -3.448 0.094 0.171 0.00 0.00 +0.191 A ATOM 18 C LIG 1 -2.957 -0.061 -1.134 0.00 0.00 +0.150 A ATOM 19 C LIG 1 -3.053 -1.297 -1.783 0.00 0.00 +0.048 A ATOM 20 C LIG 1 -3.694 -2.364 -1.159 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.231 -2.199 0.116 0.00 0.00 +0.048 A BRANCH 16 23 ATOM 22 C LIG 1 -4.009 -1.538 3.028 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -4.718 -0.845 2.000 0.00 0.00 -0.493 OA ENDBRANCH 16 23 BRANCH 18 24 ATOM 24 O LIG 1 -2.323 0.975 -1.774 0.00 0.00 -0.493 OA ATOM 25 C LIG 1 -3.104 1.450 -2.875 0.00 0.00 +0.277 C ENDBRANCH 18 24 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 5.031 0.865 0.240 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 N LIG 1 5.338 -0.310 -0.566 0.00 0.00 -0.267 N ATOM 28 N LIG 1 5.124 -0.297 -1.898 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 5.523 -1.507 -2.296 0.00 0.00 +0.134 A ATOM 30 C LIG 1 6.000 -2.292 -1.232 0.00 0.00 +0.041 A ATOM 31 C LIG 1 5.875 -1.488 -0.123 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 7