REMARK Name = BDB045551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C1* C A 1 -0.636 -0.327 1.204 0.00 0.00 +0.255 C ATOM 2 C2* C A 1 -1.532 0.865 0.784 0.00 0.00 +0.195 C ATOM 3 C3* C A 1 -1.849 0.500 -0.650 0.00 0.00 +0.178 C ATOM 4 C4* C A 1 -2.069 -0.999 -0.511 0.00 0.00 +0.177 C ATOM 5 O4* C A 1 -1.054 -1.460 0.399 0.00 0.00 -0.346 OA ENDROOT BRANCH 1 10 ATOM 6 C4 C A 1 3.444 0.419 1.020 0.00 0.00 +0.123 A ATOM 7 N3 C A 1 2.735 0.999 1.937 0.00 0.00 -0.178 NA ATOM 8 C2 C A 1 1.382 0.776 1.993 0.00 0.00 +0.352 A ATOM 9 O2 C A 1 0.680 1.348 2.829 0.00 0.00 -0.244 OA ATOM 10 N1 C A 1 0.802 -0.100 1.070 0.00 0.00 -0.270 N ATOM 11 C6 C A 1 1.562 -0.713 0.099 0.00 0.00 +0.096 A ATOM 12 C5 C A 1 2.874 -0.497 0.015 0.00 0.00 +0.061 A BRANCH 6 13 ATOM 13 N4 C A 1 4.785 0.682 1.013 0.00 0.00 -0.343 N ATOM 14 H41 C A 1 5.400 -0.070 0.728 0.00 0.00 +0.144 HD ATOM 15 H42 C A 1 5.088 1.138 1.869 0.00 0.00 +0.144 HD ENDBRANCH 6 13 ENDBRANCH 1 10 BRANCH 2 16 ATOM 16 O2* C A 1 -0.986 2.176 0.855 0.00 0.00 -0.385 OA ATOM 17 H2* C A 1 -0.589 2.273 1.748 0.00 0.00 +0.210 HD ENDBRANCH 2 16 BRANCH 3 18 ATOM 18 O3* C A 1 -2.989 1.178 -1.161 0.00 0.00 -0.386 OA ATOM 19 H3* C A 1 -2.837 2.126 -0.968 0.00 0.00 +0.210 HD ENDBRANCH 3 18 BRANCH 4 20 ATOM 20 C5* C A 1 -2.001 -1.723 -1.853 0.00 0.00 +0.190 C BRANCH 20 21 ATOM 21 O5* C A 1 -3.078 -1.359 -2.710 0.00 0.00 -0.392 OA ATOM 22 H5* C A 1 -3.269 -0.409 -2.572 0.00 0.00 +0.210 HD ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 6