REMARK Name = BDB002591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.925 -0.258 -0.561 0.00 0.00 -0.309 N ATOM 2 H LIG 1 1.633 -0.148 -1.526 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 3.309 -0.162 -0.545 0.00 0.00 +0.220 A ATOM 4 N LIG 1 3.953 0.070 0.595 0.00 0.00 -0.181 NA ATOM 5 C LIG 1 5.273 0.139 0.507 0.00 0.00 +0.217 A ATOM 6 N LIG 1 5.973 -0.024 -0.603 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 5.232 -0.247 -1.681 0.00 0.00 +0.228 A ATOM 8 N LIG 1 3.907 -0.323 -1.718 0.00 0.00 -0.203 NA BRANCH 5 9 ATOM 9 N LIG 1 5.977 0.366 1.673 0.00 0.00 -0.327 N ATOM 10 H LIG 1 5.435 0.060 2.470 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 6.916 0.004 1.587 0.00 0.00 +0.145 HD ENDBRANCH 5 9 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C LIG 1 1.259 0.625 0.375 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -3.006 0.462 -0.367 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -2.274 1.611 -0.680 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -0.898 1.671 -0.444 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -0.231 0.579 0.121 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -0.968 -0.572 0.434 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -2.346 -0.629 0.195 0.00 0.00 +0.046 A BRANCH 13 19 ATOM 19 O LIG 1 -4.340 0.548 -0.649 0.00 0.00 -0.492 OA BRANCH 19 21 ATOM 20 C LIG 1 -5.716 -0.698 0.912 0.00 0.00 +0.048 C ATOM 21 C LIG 1 -5.153 -0.614 -0.496 0.00 0.00 +0.225 C ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 6