# Name: # Creating user name: nhuang # Creation time: Tue Nov 30 15:21:29 2004 # Modifying user name: nhuang # Modification time: Tue Nov 30 15:27:55 2004 @MOLECULE **** 31 32 1 0 1 SMALL GASTEIGER @ATOM 1 O5' 17.0800 94.4340 44.0110 O.3 1 THM2 -0.3924 2 C5' 16.7800 95.2100 45.1650 C.3 1 THM2 0.0729 3 C4' 17.6260 96.4470 45.3020 C.3 1 THM2 0.1098 4 O4' 18.9820 96.1280 45.6300 O.3 1 THM2 -0.3502 5 C3' 17.7600 97.3320 44.1780 C.3 1 THM2 0.0874 6 O3' 18.3230 98.5140 44.6570 O.3 1 THM2 -0.3890 7 C2' 18.9030 96.7380 43.5060 C.3 1 THM2 0.0193 8 C1' 19.8750 96.4490 44.5970 C.3 1 THM2 0.1354 9 N1 20.7310 95.2160 44.4110 N.pl3 1 THM2 -0.2347 10 C2 22.0750 95.4290 44.5820 C.2 1 THM2 0.3146 11 O2 22.5330 96.5390 44.8220 O.2 1 THM2 -0.2518 12 N3 22.8770 94.3700 44.4200 N.am 1 THM2 -0.2359 13 C4 22.4320 93.0820 44.0880 C.2 1 THM2 0.2484 14 O4 23.2590 92.1550 43.9450 O.2 1 THM2 -0.2701 15 C5 20.9890 92.8990 43.9240 C.2 1 THM2 0.0258 16 C5M 20.4330 91.4580 43.5770 C.3 1 THM2 -0.0336 17 C6 20.2050 93.9540 44.0810 C.2 1 THM2 0.0111 18 H1 16.5097 93.6744 43.9922 H 1 THM2 0.2095 19 H2 15.7278 95.5265 45.1144 H 1 THM2 0.0584 20 H3 16.9428 94.5908 46.0594 H 1 THM2 0.0584 21 H4 17.1954 97.0232 46.1342 H 1 THM2 0.0646 22 H5 16.8502 97.4757 43.5767 H 1 THM2 0.0621 23 H6 18.4251 99.1228 43.9349 H 1 THM2 0.2099 24 H7 19.3253 97.4486 42.7803 H 1 THM2 0.0333 25 H8 18.6004 95.8133 42.9929 H 1 THM2 0.0333 26 H9 20.5004 97.3303 44.8025 H 1 THM2 0.0814 27 H10 23.8599 94.5062 44.5440 H 1 THM2 0.1594 28 H11 19.3375 91.5078 43.4916 H 1 THM2 0.0280 29 H12 20.8516 91.1150 42.6194 H 1 THM2 0.0280 30 H13 20.6980 90.7510 44.3769 H 1 THM2 0.0280 31 H14 19.1295 93.8424 43.9519 H 1 THM2 0.0790 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 3 4 1 5 4 8 1 6 8 9 1 7 8 7 1 8 7 5 1 9 5 6 1 10 9 17 1 11 9 10 1 12 10 12 am 13 10 11 2 14 12 13 am 15 13 15 1 16 13 14 2 17 15 17 2 18 15 16 1 19 1 18 1 20 2 19 1 21 2 20 1 22 3 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 12 27 1 29 16 28 1 30 16 29 1 31 16 30 1 32 17 31 1 @SUBSTRUCTURE 1 THM2 1 GROUP 0 B **** 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