# Name: # Creating user name: nhuang # Creation time: Tue Dec 14 14:56:35 2004 # Modifying user name: nhuang # Modification time: Tue Dec 14 15:02:26 2004 @MOLECULE **** 28 30 1 0 2 SMALL GASTEIGER @ATOM 1 N1 24.7810 27.7440 28.1860 N.2 1 PVB1 -0.2183 2 C9 28.4790 31.4500 27.6600 C.3 1 PVB1 -0.0007 3 N9 27.1430 31.0470 28.2300 N.3 1 PVB1 -0.2205 4 C4 26.4690 29.8110 28.1300 C.2 1 PVB1 0.1447 5 N3 26.8930 28.6810 27.4880 N.2 1 PVB1 -0.2213 6 C2 26.0150 27.6920 27.5540 C.2 1 PVB1 0.1200 7 C6 24.3340 28.8830 28.8410 C.2 1 PVB1 0.1534 8 C5 25.2540 30.0170 28.8170 C.2 1 PVB1 0.1418 9 N7 25.1600 31.2710 29.3340 N.2 1 PVB1 -0.2368 10 C8 26.2870 31.8800 28.9750 C.2 1 PVB1 0.0783 11 N6 23.0780 28.9110 29.4620 N.pl3 1 PVB1 -0.2976 12 C1A 22.3530 27.6590 29.6380 C.ar 1 PVB1 0.0338 13 C2A 22.1060 27.1870 30.9280 C.ar 1 PVB1 -0.0404 14 C3A 21.4060 25.9960 31.1250 C.ar 1 PVB1 -0.0586 15 C4A 20.9450 25.2620 30.0290 C.ar 1 PVB1 -0.0433 16 C5A 21.1870 25.7260 28.7310 C.ar 1 PVB1 0.0427 17 CL1 20.6210 24.8320 27.3770 Cl 1 PVB1 -0.0835 18 C6A 21.8890 26.9230 28.5360 C.ar 1 PVB1 -0.0222 19 H1 28.6874 32.4934 27.9391 H 1 PVB1 0.0399 20 H2 29.2710 30.8051 28.0683 H 1 PVB1 0.0399 21 H3 28.4584 31.3699 26.5631 H 1 PVB1 0.0399 22 H4 26.2854 26.7550 27.0694 H 1 PVB1 0.1048 23 H5 26.5221 32.9123 29.2301 H 1 PVB1 0.0966 24 H6 22.6744 29.8007 29.7883 H 1 PVB1 0.1536 25 H7 22.4607 27.7501 31.7837 H 1 PVB1 0.0636 26 H8 21.2193 25.6391 32.1314 H 1 PVB1 0.0619 27 H9 20.4020 24.3366 30.1835 H 1 PVB1 0.0632 28 H10 22.0746 27.2822 27.5302 H 1 PVB1 0.0651 @BOND 1 1 7 2 2 1 6 1 3 6 5 2 4 5 4 1 5 4 8 2 6 4 3 1 7 3 10 1 8 3 2 1 9 10 9 2 10 9 8 1 11 8 7 1 12 7 11 1 13 11 12 1 14 12 18 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 18 ar 20 16 17 1 21 2 19 1 22 2 20 1 23 2 21 1 24 6 22 1 25 10 23 1 26 11 24 1 27 13 25 1 28 14 26 1 29 15 27 1 30 18 28 1 @SUBSTRUCTURE 1 PVB1 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 18 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 18 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18