REMARK Name = BDB045556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C1* U A 1 0.269 -0.632 0.629 0.00 0.00 +0.255 C ATOM 2 C2* U A 1 -0.789 0.293 1.276 0.00 0.00 +0.195 C ATOM 3 C3* U A 1 -1.864 0.379 0.202 0.00 0.00 +0.178 C ATOM 4 C4* U A 1 -1.733 -0.986 -0.465 0.00 0.00 +0.177 C ATOM 5 O4* U A 1 -0.320 -1.224 -0.550 0.00 0.00 -0.346 OA ENDROOT BRANCH 1 12 ATOM 6 O4 U A 1 5.101 1.414 -0.934 0.00 0.00 -0.268 OA ATOM 7 C4 U A 1 4.017 0.967 -0.583 0.00 0.00 +0.254 A ATOM 8 N3 U A 1 2.842 1.637 -0.755 0.00 0.00 -0.275 N ATOM 9 H3 U A 1 2.891 2.534 -1.211 0.00 0.00 +0.173 HD ATOM 10 C2 U A 1 1.597 1.197 -0.386 0.00 0.00 +0.331 A ATOM 11 O2 U A 1 0.616 1.900 -0.615 0.00 0.00 -0.246 OA ATOM 12 N1 U A 1 1.554 -0.034 0.252 0.00 0.00 -0.271 N ATOM 13 C6 U A 1 2.703 -0.786 0.432 0.00 0.00 +0.098 A ATOM 14 C5 U A 1 3.908 -0.351 0.057 0.00 0.00 +0.088 A ENDBRANCH 1 12 BRANCH 2 15 ATOM 15 O2* U A 1 -1.338 -0.332 2.456 0.00 0.00 -0.385 OA ATOM 16 H2* U A 1 -2.305 -0.185 2.422 0.00 0.00 +0.210 HD ENDBRANCH 2 15 BRANCH 3 17 ATOM 17 O3* U A 1 -3.162 0.603 0.752 0.00 0.00 -0.386 OA ATOM 18 H3* U A 1 -3.196 1.544 1.013 0.00 0.00 +0.210 HD ENDBRANCH 3 17 BRANCH 4 19 ATOM 19 C5* U A 1 -2.397 -1.033 -1.838 0.00 0.00 +0.190 C BRANCH 19 20 ATOM 20 O5* U A 1 -3.815 -0.936 -1.746 0.00 0.00 -0.392 OA ATOM 21 H5* U A 1 -4.030 -0.305 -1.032 0.00 0.00 +0.210 HD ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 5