# Name: # Creating user name: nhuang # Creation time: Fri Mar 10 18:12:31 2006 # Modifying user name: nhuang # Modification time: Fri Mar 10 18:14:54 2006 @MOLECULE **** 25 27 1 1 3 SMALL GASTEIGER INVALID_CHARGES @ATOM 1 N1 31.3825 32.9392 15.0957 N.am 1 SU11001 -0.2809 2 C2 30.3453 32.1636 15.5394 C.2 1 SU11001 0.2490 3 O2 29.2829 32.1262 14.9229 O.2 1 SU11001 -0.2698 4 C3 30.6994 31.4945 16.6684 C.2 1 SU11001 0.0479 5 C4 32.9542 31.5809 17.9872 C.ar 1 SU11001 -0.0521 6 C5 34.2243 32.1706 17.9619 C.ar 1 SU11001 -0.0611 7 C6 34.5907 33.0669 16.9327 C.ar 1 SU11001 -0.0600 8 C7 33.7203 33.3954 15.9254 C.ar 1 SU11001 -0.0399 9 C8 32.4424 32.8039 15.9541 C.ar 1 SU11001 0.0416 10 C9 32.0446 31.8997 16.9672 C.ar 1 SU11001 0.0084 11 C10 29.8839 30.4913 17.4649 C.2 1 SU11001 -0.0233 12 N1' 27.8324 30.1816 16.0402 N.ar 1 SU11001 -0.2550 13 C2' 28.5865 29.8389 17.0863 C.ar 1 SU11001 0.0681 14 C3' 27.9997 28.8201 17.7729 C.ar 1 SU11001 -0.0173 15 C4' 26.8566 28.4946 17.0853 C.ar 1 SU11001 -0.0272 16 C5' 26.7772 29.3748 16.0340 C.ar 1 SU11001 0.0315 17 H1 31.3690 33.5126 14.2765 H 1 SU11001 0.0000 18 H2 32.6795 30.8925 18.7782 H 1 SU11001 0.0000 19 H3 34.9373 31.9358 18.7439 H 1 SU11001 0.0000 20 H4 35.5823 33.5047 16.9397 H 1 SU11001 0.0000 21 H5 34.0047 34.0836 15.1376 H 1 SU11001 0.0000 22 H6 30.2925 30.2094 18.4342 H 1 SU11001 0.0000 23 H7 28.3633 28.3571 18.6831 H 1 SU11001 0.0000 24 H8 26.1570 27.7018 17.3243 H 1 SU11001 0.0000 25 H9 25.9733 29.4064 15.3075 H 1 SU11001 0.0000 @BOND 1 1 9 1 2 1 2 am 3 2 4 1 4 2 3 2 5 4 11 2 6 4 10 1 7 10 9 ar 8 10 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 11 13 1 14 13 12 ar 15 13 14 ar 16 1 17 1 17 14 15 ar 18 5 18 1 19 15 16 ar 20 16 12 ar 21 6 19 1 22 7 20 1 23 8 21 1 24 11 22 1 25 14 23 1 26 15 24 1 27 16 25 1 @SUBSTRUCTURE 1 SU11001 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 22 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0 0 0 \ 0 0 0 LAB$A_SUBNAME STATIC SUBSTS LABELGROUP SYSTEM 1 1 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 22 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0 0 0 \ 0 0 0 @NORMAL