REMARK Name = BDB059271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.132 1.377 -0.884 0.00 0.00 -0.228 N ATOM 2 H LIG 1 1.012 1.776 -1.204 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 -0.248 0.276 -1.632 0.00 0.00 +0.259 C ATOM 4 O LIG 1 0.403 -0.033 -2.628 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.450 -0.510 -1.251 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.563 0.084 -0.635 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -3.686 -0.694 -0.311 0.00 0.00 +0.069 A ATOM 8 C LIG 1 -3.691 -2.061 -0.626 0.00 0.00 +0.066 A ATOM 9 C LIG 1 -2.589 -2.629 -1.255 0.00 0.00 +0.126 A ATOM 10 F LIG 1 -2.607 -3.933 -1.561 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.473 -1.869 -1.576 0.00 0.00 +0.051 A BRANCH 7 12 ATOM 12 N LIG 1 -4.822 -0.123 0.328 0.00 0.00 -0.240 N ATOM 13 N LIG 1 -5.917 -0.878 0.605 0.00 0.00 -0.175 NA ATOM 14 C LIG 1 -6.771 -0.041 1.192 0.00 0.00 +0.135 A ATOM 15 C LIG 1 -6.258 1.258 1.302 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -5.005 1.181 0.739 0.00 0.00 +0.114 A ENDBRANCH 7 12 ENDBRANCH 3 5 BRANCH 1 17 ATOM 17 N LIG 1 -0.109 1.423 0.609 0.00 0.00 -0.108 NA ATOM 18 H LIG 1 -0.207 2.350 1.038 0.00 0.00 +0.172 HD BRANCH 17 19 ATOM 19 S LIG 1 0.792 0.387 1.632 0.00 0.00 +0.076 S ATOM 20 O LIG 1 0.373 -0.968 1.348 0.00 0.00 -0.152 OA ATOM 21 O LIG 1 0.715 0.943 2.965 0.00 0.00 -0.152 OA BRANCH 19 24 ATOM 22 C LIG 1 4.502 -0.355 0.206 0.00 0.00 +0.122 A ATOM 23 C LIG 1 3.187 -0.526 0.648 0.00 0.00 +0.077 A ATOM 24 C LIG 1 2.444 0.580 1.064 0.00 0.00 +0.145 A ATOM 25 C LIG 1 3.002 1.849 1.042 0.00 0.00 +0.150 A ATOM 26 F LIG 1 2.288 2.925 1.402 0.00 0.00 -0.203 F ATOM 27 C LIG 1 4.309 2.029 0.603 0.00 0.00 +0.044 A ATOM 28 C LIG 1 5.061 0.926 0.186 0.00 0.00 +0.048 A BRANCH 22 30 ATOM 29 C LIG 1 6.459 -1.398 -0.660 0.00 0.00 +0.277 C ATOM 30 O LIG 1 5.127 -1.509 -0.173 0.00 0.00 -0.495 OA ENDBRANCH 22 30 ENDBRANCH 19 24 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 6