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# Name: JPC266M
# 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
JPC266M
41 42 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -2.7300 -4.9700 0.2600 C.3 1 <1> -0.4440
2 C2 -1.2800 -4.5300 0.0400 C.3 1 <1> -0.0293
3 C3 -0.6300 -4.0300 1.3400 C.3 1 <1> 0.5960
4 N4 0.7800 -3.6100 1.2600 N.3 1 <1> -1.0042
5 C5 1.6800 -4.7000 0.8600 C.3 1 <1> 0.4940
6 C6 1.5700 -5.9900 1.7100 C.3 1 <1> 0.0364
7 C7 2.6900 -6.9800 1.3700 C.3 1 <1> -0.4930
8 C8 0.9600 -2.4300 0.4000 C.3 1 <1> 0.6950
9 C9 2.4200 -1.8800 0.4100 C.3 1 <1> -0.2670
10 C10 2.2000 -0.4300 0.0700 C.ar 1 <1> 0.1300
11 C11 3.1300 0.4800 -0.4100 C.ar 1 <1> -0.1950
12 C12 2.6900 1.7800 -0.6700 C.ar 1 <1> -0.2000
13 C13 1.3600 2.1700 -0.4600 C.ar 1 <1> 0.2280
14 O14 0.9700 3.4500 -0.7200 O.3 1 <1> -0.5110
15 C15 0.4200 1.2400 0.0300 C.ar 1 <1> 0.3710
16 O16 -0.8700 1.5900 0.2300 O.3 1 <1> -0.5030
17 C17 0.8800 -0.0600 0.2800 C.ar 1 <1> -0.2850
18 C18 0.0700 -1.2200 0.7800 C.3 1 <1> -0.2330
19 H19 -2.7900 -5.8000 1.0000 H 1 <1> 0.1040
20 H20 -3.2000 -5.3200 -0.6900 H 1 <1> 0.1150
21 H21 -3.3500 -4.1300 0.6500 H 1 <1> 0.1050
22 H22 -0.7100 -5.4000 -0.3800 H 1 <1> 0.0358
23 H23 -1.2700 -3.7300 -0.7300 H 1 <1> 0.0274
24 H24 -0.7400 -4.8100 2.1300 H 1 <1> -0.0956
25 H25 -1.2500 -3.1900 1.7400 H 1 <1> -0.0989
26 H26 2.7300 -4.3500 0.9600 H 1 <1> -0.0591
27 H27 1.5300 -4.9600 -0.2200 H 1 <1> -0.0951
28 H28 0.6000 -6.5000 1.5300 H 1 <1> 0.0269
29 H29 1.6300 -5.7200 2.7900 H 1 <1> 0.0400
30 H30 3.7000 -6.5500 1.5800 H 1 <1> 0.1190
31 H31 2.6600 -7.2700 0.2900 H 1 <1> 0.1140
32 H32 2.5900 -7.9100 1.9700 H 1 <1> 0.1240
33 H33 0.7300 -2.6900 -0.6600 H 1 <1> -0.0937
34 H34 3.0700 -2.3800 -0.3400 H 1 <1> 0.0553
35 H35 2.8700 -1.9400 1.4200 H 1 <1> 0.1030
36 H36 4.1800 0.1800 -0.5800 H 1 <1> 0.1040
37 H37 3.4100 2.5200 -1.0500 H 1 <1> 0.0966
38 H38 1.7300 3.9500 -1.0500 H 1 <1> 0.3360
39 H39 -0.9900 2.5200 0.0000 H 1 <1> 0.3380
40 H40 -0.9300 -1.2600 0.3000 H 1 <1> 0.0872
41 H41 -0.0300 -1.1200 1.8900 H 1 <1> 0.1210
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 4 8 1
6 5 6 1
7 6 7 1
8 8 9 1
9 8 18 1
10 9 10 1
11 10 11 ar
12 10 17 ar
13 11 12 ar
14 12 13 ar
15 13 14 1
16 13 15 ar
17 15 16 1
18 15 17 ar
19 17 18 1
20 1 19 1
21 1 20 1
22 1 21 1
23 2 22 1
24 2 23 1
25 3 24 1
26 3 25 1
27 5 26 1
28 5 27 1
29 6 28 1
30 6 29 1
31 7 30 1
32 7 31 1
33 7 32 1
34 8 33 1
35 9 34 1
36 9 35 1
37 11 36 1
38 12 37 1
39 14 38 1
40 16 39 1
41 18 40 1
42 18 41 1
@<TRIPOS>SUBSTRUCTURE
1 **** 1 TEMP 0 **** **** 0 ROOT
Last updated: March 15, 2001
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