- [ Back ] [ Up ] [ Next ]
- -------------------------------------------------------------------------------------------------
# Name: DPRDOPM
# Creating user name: martin
# Creation time: Sat Apr 23 14:16:52 1994
# Modifying user name: martin
# Modification time: Sun Apr 21 19:36:30 1996
@<TRIPOS>MOLECULE
DPRDOPM
40 40 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 3.1880 -7.0736 1.0558 C.3 1 <1> -0.3720
2 C2 2.0476 -6.2010 1.5990 C.3 1 <1> 0.2110
3 C3 1.8230 -4.9490 0.7300 C.3 1 <1> 0.0782
4 N4 0.7420 -4.0837 1.2380 N.3 1 <1> -0.4370
5 C5 -0.5640 -4.7460 1.0526 C.3 1 <1> -0.0946
6 C6 -1.7740 -3.9800 1.6180 C.3 1 <1> 0.1260
7 C7 -3.0438 -4.8440 1.6190 C.3 1 <1> -0.4340
8 C8 0.7470 -2.7450 0.6190 C.3 1 <1> -0.0680
9 C9 1.2080 -1.5800 1.5110 C.3 1 <1> -0.0197
10 C10 1.0957 -0.2670 0.7700 C.ar 1 <1> 0.0484
11 C11 2.1070 0.1330 -0.1050 C.ar 1 <1> -0.2370
12 C12 1.9980 1.3430 -0.7890 C.ar 1 <1> -0.1520
13 C13 0.8890 2.1800 -0.6220 C.ar 1 <1> 0.2440
14 O14 0.8020 3.3580 -1.3000 O.3 1 <1> -0.5140
15 C15 -0.1320 1.7850 0.2540 C.ar 1 <1> 0.3540
16 O16 -1.2250 2.5780 0.4350 O.3 1 <1> -0.5130
17 C17 -0.0126 0.5680 0.9350 C.ar 1 <1> -0.3080
18 H18 4.1500 -6.5120 1.0481 H 1 <1> 0.0786
19 H19 2.9780 -7.4120 0.0149 H 1 <1> 0.0816
20 H20 3.3310 -7.9830 1.6830 H 1 <1> 0.0907
21 H21 1.1050 -6.8000 1.6230 H 1 <1> -0.0142
22 H22 2.2770 -5.9390 2.6560 H 1 <1> -0.0505
23 H23 2.7660 -4.3670 0.5990 H 1 <1> 0.0180
24 H24 1.5730 -5.3360 -0.2850 H 1 <1> 0.0281
25 H25 -0.7350 -4.9580 -0.0299 H 1 <1> 0.0645
26 H26 -0.5360 -5.7260 1.5860 H 1 <1> 0.0962
27 H27 -1.9880 -3.0717 1.0069 H 1 <1> 0.0256
28 H28 -1.5530 -3.6480 2.6610 H 1 <1> 0.0330
29 H29 -3.2970 -5.1860 0.5890 H 1 <1> 0.1080
30 H30 -3.9170 -4.2730 2.0125 H 1 <1> 0.1060
31 H31 -2.9180 -5.7480 2.2600 H 1 <1> 0.1070
32 H32 1.3740 -2.7660 -0.3040 H 1 <1> 0.1110
33 H33 -0.2920 -2.4880 0.3110 H 1 <1> 0.0589
34 H34 0.5940 -1.5460 2.4410 H 1 <1> 0.0497
35 H35 2.2730 -1.7010 1.8150 H 1 <1> 0.0801
36 H36 2.9920 -0.5040 -0.2610 H 1 <1> 0.1110
37 H37 2.8030 1.6480 -1.4790 H 1 <1> 0.0883
38 H38 1.5890 3.4670 -1.8590 H 1 <1> 0.3350
39 H39 -1.1320 3.3720 -0.1160 H 1 <1> 0.3410
40 H40 -0.8220 0.2640 1.6180 H 1 <1> 0.1400
@<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 9 10 1
10 10 11 ar
11 10 17 ar
12 11 12 ar
13 12 13 ar
14 13 14 1
15 13 15 ar
16 15 16 1
17 15 17 ar
18 1 18 1
19 1 19 1
20 1 20 1
21 2 21 1
22 2 22 1
23 3 23 1
24 3 24 1
25 5 25 1
26 5 26 1
27 6 27 1
28 6 28 1
29 7 29 1
30 7 30 1
31 7 31 1
32 8 32 1
33 8 33 1
34 9 34 1
35 9 35 1
36 11 36 1
37 12 37 1
38 14 38 1
39 16 39 1
40 17 40 1
@<TRIPOS>SUBSTRUCTURE
1 **** 1 TEMP 0 **** **** 0 ROOT
Last updated: March 15, 2001
|
