REMARK Name = BDB028719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.854 -0.229 -0.281 0.00 0.00 +0.192 A ATOM 2 C LIG 1 0.491 -0.213 0.174 0.00 0.00 +0.109 A ATOM 3 C LIG 1 0.823 1.129 0.163 0.00 0.00 +0.173 A ATOM 4 C LIG 1 2.064 1.637 0.531 0.00 0.00 +0.058 A ATOM 5 C LIG 1 3.022 0.699 0.951 0.00 0.00 +0.016 A ATOM 6 C LIG 1 2.709 -0.672 0.963 0.00 0.00 +0.171 A ATOM 7 F LIG 1 3.668 -1.517 1.373 0.00 0.00 -0.201 F ATOM 8 O LIG 1 -0.245 1.855 -0.258 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.447 -1.167 0.577 0.00 0.00 +0.170 A ATOM 10 N LIG 1 -1.304 1.004 -0.524 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.608 -1.384 -0.411 0.00 0.00 -0.196 N ATOM 12 H LIG 1 -1.194 -2.283 -0.173 0.00 0.00 +0.175 HD BRANCH 11 13 ATOM 13 S LIG 1 -3.096 -1.468 -1.165 0.00 0.00 +0.077 S ATOM 14 O LIG 1 -2.960 -0.844 -2.462 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -3.501 -2.856 -1.046 0.00 0.00 -0.150 OA BRANCH 13 17 ATOM 16 C LIG 1 -5.074 0.393 -0.593 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -4.163 -0.538 -0.097 0.00 0.00 +0.150 A ATOM 18 C LIG 1 -4.069 -0.758 1.287 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -4.879 -0.040 2.167 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -5.793 0.887 1.671 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -5.899 1.094 0.294 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 -4.713 1.806 -2.376 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -5.271 0.567 -1.933 0.00 0.00 -0.493 OA ENDBRANCH 16 23 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 9 24 ATOM 24 O LIG 1 1.050 -2.477 0.568 0.00 0.00 -0.491 OA ATOM 25 C LIG 1 2.064 -3.466 0.714 0.00 0.00 +0.277 C ENDBRANCH 9 24 BRANCH 5 26 ATOM 26 C LIG 1 4.402 1.158 1.353 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 N LIG 1 5.256 1.331 0.188 0.00 0.00 -0.267 N ATOM 28 N LIG 1 5.313 2.527 -0.434 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 6.177 2.322 -1.432 0.00 0.00 +0.134 A ATOM 30 C LIG 1 6.678 1.008 -1.446 0.00 0.00 +0.041 A ATOM 31 C LIG 1 6.067 0.389 -0.381 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 7