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# Name: TL312M
# Creating user name: martin
# Creation time: Sat Apr 23 14:16:55 1994
# Modifying user name: martin
# Modification time: Sun Apr 21 19:36:31 1996
@<TRIPOS>MOLECULE
TL312M
42 44 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 3.4000 -7.0800 2.8900 C.3 1 <1> -0.3910
2 C2 2.0800 -6.3300 2.6800 C.3 1 <1> 0.0569
3 C3 2.2500 -5.1300 1.7300 C.3 1 <1> 0.0869
4 N4 1.0600 -4.2700 1.6400 N.3 1 <1> -0.5120
5 C5 -0.0500 -4.9300 0.9400 C.3 1 <1> 0.0739
6 C6 -1.3200 -4.0800 0.9900 C.3 1 <1> -0.1780
7 C7 -1.0800 -2.7000 0.3800 C.3 1 <1> -0.2480
8 C8 0.1300 -2.0400 1.0500 C.3 1 <1> 0.5840
9 C9 1.3700 -2.9500 1.0500 C.3 1 <1> -0.1270
10 C10 1.9900 -2.9700 -0.3600 C.3 1 <1> 0.0694
11 C11 2.4800 -1.5700 -0.7400 C.3 1 <1> -0.3700
12 C12 1.4900 -0.4800 -0.4400 C.ar 1 <1> 0.3930
13 C13 1.6700 0.7800 -1.0100 C.ar 1 <1> -0.4130
14 C14 0.7900 1.8500 -0.7700 C.ar 1 <1> 0.3740
15 O15 1.0000 3.0600 -1.3500 O.3 1 <1> -0.5390
16 C16 -0.3100 1.6400 0.0800 C.ar 1 <1> 0.2300
17 O17 -1.1800 2.6500 0.3400 O.3 1 <1> -0.5020
18 C18 -0.4800 0.3700 0.6500 C.ar 1 <1> -0.0866
19 C19 0.3900 -0.6900 0.4100 C.ar 1 <1> -0.5550
20 H20 4.1800 -6.4200 3.3400 H 1 <1> 0.0944
21 H21 3.8000 -7.4700 1.9200 H 1 <1> 0.0910
22 H22 3.2700 -7.9500 3.5700 H 1 <1> 0.0998
23 H23 1.3400 -7.0600 2.2800 H 1 <1> 0.0374
24 H24 1.7000 -5.9700 3.6600 H 1 <1> 0.0346
25 H25 3.1100 -4.5300 2.1200 H 1 <1> 0.0606
26 H26 2.5400 -5.5100 0.7200 H 1 <1> 0.0395
27 H27 -0.2900 -5.9000 1.4400 H 1 <1> 0.0335
28 H28 0.2300 -5.1600 -0.1100 H 1 <1> 0.0429
29 H29 -2.1500 -4.6000 0.4400 H 1 <1> 0.0684
30 H30 -1.6500 -3.9700 2.0500 H 1 <1> 0.0741
31 H31 -0.9000 -2.8000 -0.7200 H 1 <1> 0.0947
32 H32 -2.0000 -2.0800 0.4900 H 1 <1> 0.0687
33 H33 -0.1400 -1.8500 2.1200 H 1 <1> -0.0338
34 H34 2.1200 -2.4700 1.7200 H 1 <1> 0.0963
35 H35 1.2500 -3.3200 -1.1100 H 1 <1> 0.0413
36 H36 2.8600 -3.6600 -0.4200 H 1 <1> 0.0184
37 H37 3.4100 -1.3300 -0.1600 H 1 <1> 0.0987
38 H38 2.7500 -1.5500 -1.8200 H 1 <1> 0.0927
39 H39 2.5300 0.9500 -1.6700 H 1 <1> 0.1160
40 H40 1.8000 3.0300 -1.8900 H 1 <1> 0.3460
41 H41 -0.8900 3.4400 -0.1400 H 1 <1> 0.3420
42 H42 -1.3500 0.2200 1.3200 H 1 <1> 0.0975
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 4 9 1
6 5 6 1
7 6 7 1
8 7 8 1
9 8 9 1
10 8 19 1
11 9 10 1
12 10 11 1
13 11 12 1
14 12 13 ar
15 12 19 ar
16 13 14 ar
17 14 15 1
18 14 16 ar
19 16 17 1
20 16 18 ar
21 18 19 ar
22 1 20 1
23 1 21 1
24 1 22 1
25 2 23 1
26 2 24 1
27 3 25 1
28 3 26 1
29 5 27 1
30 5 28 1
31 6 29 1
32 6 30 1
33 7 31 1
34 7 32 1
35 8 33 1
36 9 34 1
37 10 35 1
38 10 36 1
39 11 37 1
40 11 38 1
41 13 39 1
42 15 40 1
43 17 41 1
44 18 42 1
@<TRIPOS>SUBSTRUCTURE
1 **** 1 TEMP 0 **** **** 0 ROOT
Last updated: March 15, 2001
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