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# Name: ISOAPOM
# Creating user name: martin
# Creation time: Sat Apr 23 14:16:53 1994
# Modifying user name: martin
# Modification time: Sun Apr 21 19:36:30 1996
@<TRIPOS>MOLECULE
ISOAPOM
37 40 1 0 0
SMALL
USER_CHARGES
INVALID_CHARGES
@<TRIPOS>ATOM
1 C1 -0.3380 -4.6710 1.4770 C.3 1 <1> -0.5510
2 N2 1.0434 -4.1940 1.6170 N.3 1 <1> -0.1230
3 C3 1.9640 -5.1760 1.0378 C.3 1 <1> -0.1320
4 C4 3.4070 -4.8350 1.4180 C.3 1 <1> -0.2520
5 C5 3.7310 -3.3920 1.1520 C.ar 1 <1> 0.3960
6 C6 5.0726 -3.0021 1.0938 C.ar 1 <1> -0.2570
7 C7 5.4040 -1.6700 0.8480 C.ar 1 <1> -0.0026
8 C8 4.3920 -0.7300 0.6650 C.ar 1 <1> -0.3670
9 C9 3.0389 -1.1020 0.7240 C.ar 1 <1> 0.6770
10 C10 2.7110 -2.4500 0.9720 C.ar 1 <1> -0.5250
11 C11 1.2530 -2.8730 0.9920 C.3 1 <1> 0.2570
12 C12 0.4270 -1.7680 1.6710 C.3 1 <1> -0.5150
13 C13 0.6700 -0.4390 1.0037 C.ar 1 <1> 0.4750
14 C14 -0.3720 0.4760 0.8490 C.ar 1 <1> -0.4400
15 C15 -0.1830 1.7220 0.2420 C.ar 1 <1> 0.3510
16 O16 -1.2180 2.5960 0.1010 O.3 1 <1> -0.4920
17 C17 1.0970 2.0542 -0.2210 C.ar 1 <1> 0.2620
18 O18 1.3190 3.2550 -0.8230 O.3 1 <1> -0.5160
19 C19 2.1380 1.1340 -0.0611 C.ar 1 <1> -0.1450
20 C20 1.9560 -0.1170 0.5440 C.ar 1 <1> -0.5090
21 H21 -1.0496 -4.0365 2.0503 H 1 <1> 0.1710
22 H22 -0.4470 -5.6920 1.9110 H 1 <1> 0.1720
23 H23 -0.6530 -4.7070 0.4080 H 1 <1> 0.1610
24 H24 1.7420 -6.2010 1.4220 H 1 <1> 0.1100
25 H25 1.8480 -5.2070 -0.0726 H 1 <1> 0.0855
26 H26 4.1060 -5.5010 0.8590 H 1 <1> 0.0786
27 H27 3.5600 -5.0190 2.5080 H 1 <1> 0.0809
28 H28 5.8750 -3.7430 1.2420 H 1 <1> 0.0884
29 H29 6.4630 -1.3630 0.8070 H 1 <1> 0.0743
30 H30 4.6980 0.3120 0.4940 H 1 <1> 0.1250
31 H31 0.9410 -2.9310 -0.0787 H 1 <1> 0.0749
32 H32 -0.6600 -1.9920 1.6170 H 1 <1> 0.1350
33 H33 0.7060 -1.6860 2.7470 H 1 <1> 0.1470
34 H34 -1.3800 0.2230 1.2170 H 1 <1> 0.1540
35 H35 -0.8940 3.3980 -0.3410 H 1 <1> 0.3330
36 H36 2.2530 3.3180 -1.0829 H 1 <1> 0.3370
37 H37 3.1220 1.4310 -0.4540 H 1 <1> 0.0838
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 11 1
4 3 4 1
5 4 5 1
6 5 6 ar
7 5 10 ar
8 6 7 ar
9 7 8 ar
10 8 9 ar
11 9 10 ar
12 9 20 1
13 10 11 1
14 11 12 1
15 12 13 1
16 13 14 ar
17 13 20 ar
18 14 15 ar
19 15 16 1
20 15 17 ar
21 17 18 1
22 17 19 ar
23 19 20 ar
24 1 21 1
25 1 22 1
26 1 23 1
27 3 24 1
28 3 25 1
29 4 26 1
30 4 27 1
31 6 28 1
32 7 29 1
33 8 30 1
34 11 31 1
35 12 32 1
36 12 33 1
37 14 34 1
38 16 35 1
39 18 36 1
40 19 37 1
@<TRIPOS>SUBSTRUCTURE
1 **** 1 TEMP 0 **** **** 0 ROOT
Last updated: March 15, 2001
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