REMARK Name = BDB035053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.297 -1.854 1.553 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.834 -2.611 1.131 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.696 -0.555 1.269 0.00 0.00 +0.192 A ATOM 4 C LIG 1 1.896 -0.233 0.583 0.00 0.00 +0.106 A ATOM 5 C LIG 1 1.884 1.147 0.532 0.00 0.00 +0.173 A ATOM 6 C LIG 1 2.878 1.926 -0.053 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.954 1.233 -0.631 0.00 0.00 -0.019 A ATOM 8 C LIG 1 3.986 -0.178 -0.603 0.00 0.00 +0.052 A ATOM 9 O LIG 1 0.758 1.611 1.135 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 2.971 -0.937 0.009 0.00 0.00 +0.135 A ATOM 11 N LIG 1 0.007 0.543 1.594 0.00 0.00 -0.060 NA BRANCH 10 12 ATOM 12 O LIG 1 2.933 -2.304 0.069 0.00 0.00 -0.494 OA ATOM 13 C LIG 1 4.151 -2.987 -0.214 0.00 0.00 +0.277 C ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 5.077 2.000 -1.296 0.00 0.00 +0.178 C BRANCH 14 15 ATOM 15 N LIG 1 6.337 1.832 -0.584 0.00 0.00 -0.267 N ATOM 16 N LIG 1 7.236 0.916 -1.005 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 8.249 1.051 -0.146 0.00 0.00 +0.134 A ATOM 18 C LIG 1 8.009 2.049 0.815 0.00 0.00 +0.041 A ATOM 19 C LIG 1 6.763 2.541 0.504 0.00 0.00 +0.108 A ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 S LIG 1 -1.271 -2.285 1.923 0.00 0.00 +0.077 S ATOM 21 O LIG 1 -1.650 -1.630 3.159 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -1.346 -3.730 1.821 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 -1.962 -1.950 -0.729 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -2.241 -1.610 0.598 0.00 0.00 +0.152 A ATOM 25 C LIG 1 -3.296 -0.739 0.921 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -4.113 -0.172 -0.064 0.00 0.00 +0.032 A ATOM 27 C LIG 1 -3.822 -0.529 -1.388 0.00 0.00 +0.027 A ATOM 28 C LIG 1 -2.768 -1.397 -1.721 0.00 0.00 +0.049 A BRANCH 26 29 ATOM 29 N LIG 1 -5.144 0.691 0.251 0.00 0.00 -0.325 N ATOM 30 C LIG 1 -6.252 0.969 -0.677 0.00 0.00 +0.133 C ATOM 31 C LIG 1 -7.505 1.393 0.108 0.00 0.00 +0.178 C ATOM 32 O LIG 1 -7.319 2.567 0.911 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 -5.973 2.723 1.383 0.00 0.00 +0.178 C ATOM 34 C LIG 1 -5.200 1.403 1.541 0.00 0.00 +0.133 C ENDBRANCH 26 29 BRANCH 23 36 ATOM 35 C LIG 1 -0.729 -3.264 -2.292 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -0.901 -2.777 -0.967 0.00 0.00 -0.493 OA ENDBRANCH 23 36 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 8