REMARK Name = BDB064721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.120 0.443 -0.394 0.00 0.00 +0.212 A ATOM 2 C LIG 1 -1.286 -0.678 -0.449 0.00 0.00 +0.166 A ATOM 3 C LIG 1 0.096 -0.500 -0.332 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.660 0.780 -0.169 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -0.192 1.892 -0.143 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.574 1.722 -0.263 0.00 0.00 +0.067 A ATOM 7 BR LIG 1 -2.673 3.271 -0.252 0.00 0.00 -0.046 Br ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 2.119 0.895 -0.044 0.00 0.00 +0.139 A ATOM 9 N LIG 1 2.808 2.067 0.167 0.00 0.00 -0.338 N ATOM 10 H LIG 1 2.398 2.982 0.267 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 4.151 1.791 0.231 0.00 0.00 +0.067 A ATOM 12 C LIG 1 4.234 0.415 0.036 0.00 0.00 +0.102 A ATOM 13 C LIG 1 5.503 -0.191 0.047 0.00 0.00 +0.064 A ATOM 14 C LIG 1 6.641 0.614 0.251 0.00 0.00 +0.015 A ATOM 15 C LIG 1 6.516 1.992 0.444 0.00 0.00 +0.003 A ATOM 16 C LIG 1 5.263 2.612 0.438 0.00 0.00 +0.028 A ATOM 17 N LIG 1 2.971 -0.112 -0.109 0.00 0.00 -0.227 NA BRANCH 13 18 ATOM 18 C LIG 1 5.642 -1.645 -0.172 0.00 0.00 +0.244 C ATOM 19 O LIG 1 4.999 -2.261 -1.009 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 6.557 -2.287 0.622 0.00 0.00 -0.325 N ATOM 21 H LIG 1 6.883 -1.872 1.483 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 6.542 -3.298 0.566 0.00 0.00 +0.145 HD ENDBRANCH 13 18 ENDBRANCH 4 8 BRANCH 2 23 ATOM 23 O LIG 1 -1.908 -1.881 -0.643 0.00 0.00 -0.491 OA ATOM 24 C LIG 1 -1.114 -3.055 -0.521 0.00 0.00 +0.277 C ENDBRANCH 2 23 BRANCH 1 25 ATOM 25 O LIG 1 -3.480 0.292 -0.506 0.00 0.00 -0.341 OA BRANCH 25 26 ATOM 26 S LIG 1 -4.304 -0.172 0.831 0.00 0.00 +0.121 S ATOM 27 O LIG 1 -3.753 0.487 2.001 0.00 0.00 -0.137 OA ATOM 28 O LIG 1 -4.523 -1.604 0.815 0.00 0.00 -0.137 OA BRANCH 26 29 ATOM 29 C LIG 1 -5.847 0.638 0.447 0.00 0.00 +0.210 C BRANCH 29 31 ATOM 30 C LIG 1 -6.912 -1.048 -1.150 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -6.407 0.371 -0.946 0.00 0.00 +0.023 C ENDBRANCH 29 31 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 7