REMARK Name = BDB012276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.533 1.083 -0.109 0.00 0.00 -0.182 N ATOM 2 C LIG 1 -0.041 2.237 -0.626 0.00 0.00 +0.217 A ATOM 3 C LIG 1 -1.359 1.933 -0.857 0.00 0.00 +0.097 A ATOM 4 C LIG 1 -1.522 0.581 -0.467 0.00 0.00 +0.098 A ATOM 5 N LIG 1 -0.374 0.078 0.017 0.00 0.00 -0.162 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.742 -0.224 -0.491 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -3.581 -0.325 -1.613 0.00 0.00 +0.050 A ATOM 8 CL LIG 1 -3.230 0.441 -3.125 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -4.746 -1.102 -1.556 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -5.083 -1.788 -0.390 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -4.254 -1.707 0.724 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.092 -0.934 0.673 0.00 0.00 +0.011 A ENDBRANCH 4 6 BRANCH 1 15 ATOM 13 C LIG 1 3.669 -0.427 1.143 0.00 0.00 +0.064 A ATOM 14 C LIG 1 2.328 -0.302 0.778 0.00 0.00 +0.063 A ATOM 15 C LIG 1 1.901 0.921 0.275 0.00 0.00 +0.158 A ATOM 16 N LIG 1 2.733 1.997 0.123 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 4.025 1.835 0.487 0.00 0.00 +0.114 A ATOM 18 C LIG 1 4.535 0.657 0.996 0.00 0.00 +0.035 A BRANCH 13 20 ATOM 19 O LIG 1 5.377 -1.867 2.022 0.00 0.00 -0.245 OA ATOM 20 C LIG 1 4.221 -1.688 1.689 0.00 0.00 +0.337 C BRANCH 20 21 ATOM 21 O LIG 1 3.299 -2.658 1.793 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 3.790 -3.424 2.158 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 1 15 BRANCH 2 23 ATOM 23 O LIG 1 0.618 3.381 -0.831 0.00 0.00 -0.492 OA ATOM 24 H LIG 1 1.554 3.239 -0.563 0.00 0.00 +0.294 HD ENDBRANCH 2 23 TORSDOF 5