# Name: # Creating user name: nhuang # Creation time: Mon Feb 13 21:15:53 2006 # Modifying user name: nhuang # Modification time: Mon Feb 13 21:17:04 2006 @MOLECULE **** 22 23 1 0 2 SMALL GASTEIGER INVALID_CHARGES @ATOM 1 H1 20.6796 34.2674 40.2033 H 1 MPZ600 0.0000 2 H2 23.0901 33.6349 40.4212 H 1 MPZ600 0.0000 3 H3 23.7338 31.5898 41.6833 H 1 MPZ600 0.0000 4 H4 21.9849 30.2628 42.8752 H 1 MPZ600 0.0000 5 H5 18.9610 32.9614 41.4313 H 1 MPZ600 0.0000 6 H6 19.8024 29.8487 43.3084 H 1 MPZ600 0.0000 7 H7 15.6248 29.4879 44.6876 H 1 MPZ600 0.0000 8 H8 14.3541 31.3776 43.7915 H 1 MPZ600 0.0000 9 H9 15.5253 33.0307 42.4415 H 1 MPZ600 0.0000 10 C18 20.9690 33.4100 40.8000 C.ar 1 MPZ600 0.0354 11 C19 22.3270 33.0360 40.9050 C.ar 1 MPZ600 -0.0404 12 C20 22.6940 31.8920 41.6330 C.ar 1 MPZ600 -0.0583 13 C21 21.7040 31.1370 42.2990 C.ar 1 MPZ600 -0.0404 14 C23 20.3450 31.5220 42.2140 C.ar 1 MPZ600 0.0353 15 C22 20.0000 32.6560 41.4790 C.ar 1 MPZ600 -0.0192 16 N24 19.4430 30.7210 42.8950 N.pl3 1 MPZ600 -0.2836 17 C25 18.0710 31.0040 43.0680 C.ar 1 MPZ600 0.2200 18 N26 17.4550 30.1080 43.8240 N.ar 1 MPZ600 -0.2226 19 C27 16.1240 30.2340 44.0800 C.ar 1 MPZ600 0.0332 20 C28 15.4140 31.2760 43.5880 C.ar 1 MPZ600 -0.0174 21 C30 16.0670 32.1800 42.8390 C.ar 1 MPZ600 0.0775 22 N29 17.3940 32.0500 42.5690 N.ar 1 MPZ600 -0.2142 @BOND 1 10 1 1 2 11 2 1 3 12 3 1 4 13 4 1 5 15 5 1 6 16 6 1 7 19 7 1 8 20 8 1 9 21 9 1 10 10 15 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 14 13 ar 15 14 16 1 16 15 14 ar 17 16 17 1 18 17 22 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 21 20 ar 23 22 21 ar @SUBSTRUCTURE 1 MPZ600 10 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10 11 \ 12 13 14 15 16 17 18 19 20 21 22 0 0 0 0 0 0 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 19 10 11 12 13 14 15 16 17 18 19 20 21 22 0 0 0 0 0 0