- [ Back ] [ Up ] [ Next ]
- -------------------------------------------------------------------------------------------------
# Name: TL232M
# Creating user name: martin
# Creation time: Sat Apr 23 14:16:54 1994
# Modifying user name: martin
# Modification time: Sun Apr 21 19:36:31 1996
@<TRIPOS>MOLECULE
TL232M
44 45 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -2.3900 -5.5000 0.0600 C.3 1 <1> -0.4230
2 C2 -0.9800 -4.9000 -0.0200 C.3 1 <1> -0.0315
3 C3 -0.4100 -4.6200 1.3800 C.3 1 <1> 0.7250
4 N4 0.9900 -4.1500 1.4400 N.3 1 <1> -0.9680
5 C5 1.9400 -5.1800 0.9800 C.3 1 <1> 0.3120
6 C6 1.7500 -6.5900 1.5800 C.3 1 <1> 0.0146
7 C7 2.9200 -7.5200 1.2300 C.3 1 <1> -0.4910
8 C8 1.1900 -2.8600 0.7200 C.3 1 <1> 0.4430
9 C9 2.6100 -2.2800 0.8800 C.3 1 <1> 0.0908
10 C10 2.8100 -1.0700 -0.0400 C.3 1 <1> -0.2540
11 C11 1.7000 -0.0700 0.0500 C.ar 1 <1> 0.1780
12 C12 1.8700 1.2100 -0.4800 C.ar 1 <1> -0.3460
13 C13 0.8700 2.1900 -0.4300 C.ar 1 <1> 0.3140
14 O14 1.0700 3.4200 -0.9700 O.3 1 <1> -0.5180
15 C15 -0.3500 1.8700 0.1800 C.ar 1 <1> 0.2730
16 O16 -1.3500 2.7900 0.2500 O.3 1 <1> -0.4960
17 C17 -0.5200 0.5800 0.7100 C.ar 1 <1> -0.2150
18 C18 0.4800 -0.3900 0.6500 C.ar 1 <1> -0.1910
19 C19 0.2100 -1.7700 1.2100 C.3 1 <1> 0.0266
20 H20 -2.3900 -6.4800 0.5900 H 1 <1> 0.0951
21 H21 -2.8100 -5.6700 -0.9600 H 1 <1> 0.1090
22 H22 -3.0900 -4.8200 0.5900 H 1 <1> 0.0985
23 H23 -0.3200 -5.6100 -0.5700 H 1 <1> 0.0331
24 H24 -1.0300 -3.9600 -0.6200 H 1 <1> 0.0150
25 H25 -0.5200 -5.5300 2.0200 H 1 <1> -0.1270
26 H26 -1.0700 -3.9000 1.9200 H 1 <1> -0.1350
27 H27 2.9600 -4.8900 1.3000 H 1 <1> 0.0156
28 H28 1.9300 -5.2500 -0.1300 H 1 <1> -0.0395
29 H29 0.8200 -7.0700 1.1900 H 1 <1> 0.0383
30 H30 1.6600 -6.5200 2.6900 H 1 <1> 0.0593
31 H31 3.8800 -7.1400 1.6400 H 1 <1> 0.1210
32 H32 3.0300 -7.6200 0.1300 H 1 <1> 0.1190
33 H33 2.7600 -8.5400 1.6500 H 1 <1> 0.1260
34 H34 1.0200 -3.0300 -0.3700 H 1 <1> -0.0659
35 H35 2.7800 -2.0000 1.9400 H 1 <1> 0.0052
36 H36 3.4100 -3.0100 0.6000 H 1 <1> -0.0266
37 H37 2.8700 -1.4100 -1.1100 H 1 <1> 0.0640
38 H38 3.7900 -0.5800 0.2000 H 1 <1> 0.0707
39 H39 2.8300 1.4700 -0.9700 H 1 <1> 0.1150
40 H40 1.9600 3.4700 -1.3400 H 1 <1> 0.3380
41 H41 -1.0600 3.6000 -0.1800 H 1 <1> 0.3360
42 H42 -1.4900 0.3400 1.1900 H 1 <1> 0.1110
43 H43 -0.8300 -2.0200 0.9100 H 1 <1> 0.0327
44 H44 0.2500 -1.7000 2.3200 H 1 <1> 0.0465
@<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 19 1
10 9 10 1
11 10 11 1
12 11 12 ar
13 11 18 ar
14 12 13 ar
15 13 14 1
16 13 15 ar
17 15 16 1
18 15 17 ar
19 17 18 ar
20 18 19 1
21 1 20 1
22 1 21 1
23 1 22 1
24 2 23 1
25 2 24 1
26 3 25 1
27 3 26 1
28 5 27 1
29 5 28 1
30 6 29 1
31 6 30 1
32 7 31 1
33 7 32 1
34 7 33 1
35 8 34 1
36 9 35 1
37 9 36 1
38 10 37 1
39 10 38 1
40 12 39 1
41 14 40 1
42 16 41 1
43 17 42 1
44 19 43 1
45 19 44 1
@<TRIPOS>SUBSTRUCTURE
1 **** 1 TEMP 0 **** **** 0 ROOT
Last updated: March 15, 2001
|
