# Name: # Creating user name: nhuang # Creation time: Thu Mar 24 12:03:56 2005 # Modifying user name: nhuang # Modification time: Thu Mar 24 12:05:59 2005 @MOLECULE **** 29 30 1 0 1 SMALL GAST_HUCK @ATOM 1 C1 33.9450 22.8240 27.5750 C.3 1 GLS998 0.2714 2 C2 33.9200 23.1700 26.0400 C.3 1 GLS998 0.1421 3 O2 33.8830 24.5890 25.9230 O.3 1 GLS998 -0.3851 4 C3 32.6290 22.5860 25.3820 C.3 1 GLS998 0.1133 5 O3 32.8930 22.6750 23.9970 O.3 1 GLS998 -0.3866 6 C4 32.5680 21.1140 25.7580 C.3 1 GLS998 0.1115 7 O4 31.4440 20.5260 25.1190 O.3 1 GLS998 -0.3865 8 C5 32.5400 20.8780 27.2650 C.3 1 GLS998 0.1112 9 C6 32.3740 19.4390 27.7160 C.3 1 GLS998 0.0728 10 O6 33.4340 18.6670 27.1410 O.3 1 GLS998 -0.3924 11 O5 33.6860 21.4360 27.8970 O.3 1 GLS998 -0.3390 12 N2 35.2410 23.1500 28.1480 N.am 1 GLS998 -0.2328 13 C8 35.0630 23.9880 29.1750 C.2 1 GLS998 0.2891 14 O8 36.0200 24.4190 29.8700 O.2 1 GLS998 -0.3911 15 N1 33.8110 24.3560 29.4310 N.am 1 GLS998 -0.1805 16 C7 33.0600 23.6720 28.4970 C.2 1 GLS998 0.2833 17 O7 31.8440 23.7720 28.4710 O.2 1 GLS998 -0.3284 18 H1 34.8175 22.7776 25.5395 H 1 GLS998 0.0658 19 H2 33.8673 24.8231 25.0024 H 1 GLS998 0.2099 20 H3 31.7140 23.1287 25.6616 H 1 GLS998 0.0646 21 H4 32.1466 22.3354 23.5174 H 1 GLS998 0.2100 22 H5 33.4676 20.6214 25.3605 H 1 GLS998 0.0647 23 H6 31.4023 19.6058 25.3515 H 1 GLS998 0.2100 24 H7 31.6559 21.4110 27.6448 H 1 GLS998 0.0644 25 H8 32.4339 19.3762 28.8125 H 1 GLS998 0.0584 26 H9 31.4082 19.0423 27.3698 H 1 GLS998 0.0584 27 H10 33.3419 17.7623 27.4158 H 1 GLS998 0.2095 28 H11 36.1223 22.8038 27.8264 H 1 GLS998 0.1863 29 H12 33.4877 24.9845 30.1384 H 1 GLS998 0.2260 @BOND 1 1 16 1 2 1 12 1 3 1 11 1 4 1 2 1 5 2 4 1 6 2 3 1 7 4 6 1 8 4 5 1 9 6 8 1 10 6 7 1 11 8 11 1 12 8 9 1 13 9 10 1 14 12 13 am 15 13 15 am 16 13 14 2 17 15 16 am 18 16 17 2 19 2 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 12 28 1 30 15 29 1 @SUBSTRUCTURE 1 GLS998 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17