1dwd_link.mol2
来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 140 行
MOL2
140 行
# Name: <unnamed>
# Creating user name: arthur
# Creation time: Tue Jan 19 16:54:40 1999
# Modifying user name: arthur
# Modification time: Tue Jan 19 17:02:53 1999
@<TRIPOS>MOLECULE
****
55 56 3 1 1
SMALL
GAST_HUCK
INVALID_CHARGES
@<TRIPOS>ATOM
1 N1 33.4730 12.2860 22.0110 N.am 1 MID1 -0.2712
2 C2 33.6900 11.1160 21.1670 C.3 1 MID1 0.0339
3 C3 32.9400 9.9200 21.7710 C.3 1 MID1 -0.0325
4 C4 33.3310 9.7150 23.2650 C.3 1 MID1 -0.0494
5 C5 33.0510 10.9910 24.0860 C.3 1 MID1 -0.0325
6 C6 33.7560 12.1980 23.4560 C.3 1 MID1 0.0339
7 H1 29.8456 12.0239 27.1361 H.spc 3 <3> 0.0000
8 H2 32.7899 14.3267 22.1284 H.spc 1 MID1 0.0000
9 C9 32.9780 13.4720 21.4620 C.2 1 MID1 0.2062
10 O10 32.7440 13.5950 20.2550 O.2 1 MID1 -0.3941
11 H3 32.7167 16.1948 22.0054 H.spc 2 <2> 0.0000
12 C12 32.6760 16.9470 22.8070 C.ar 2 <2> -0.0386
13 C13 33.8380 17.4680 23.3090 C.ar 2 <2> -0.0601
14 C14 31.4630 17.3550 23.2950 C.ar 2 <2> -0.0601
15 C15 33.7800 18.4850 24.2800 C.ar 2 <2> -0.0633
16 C16 31.3820 18.3620 24.2600 C.ar 2 <2> -0.0633
17 C17 32.5450 18.9280 24.7480 C.ar 2 <2> 0.0188
18 C25 30.5070 10.1480 26.3150 C.ar 3 <3> -0.0389
19 C26 30.6400 11.2630 27.1350 C.ar 3 <3> 0.0556
20 C27 31.7270 11.4390 27.9370 C.ar 3 <3> -0.0318
21 C28 32.7410 10.4530 27.9200 C.ar 3 <3> -0.0162
22 C29 32.5820 9.2850 27.1330 C.ar 3 <3> -0.0178
23 C30 31.4640 9.1710 26.3000 C.ar 3 <3> -0.0523
24 C31 33.8930 10.5930 28.7020 C.ar 3 <3> -0.0540
25 C32 34.8520 9.5850 28.6810 C.ar 3 <3> -0.0612
26 C33 34.6900 8.4150 27.8780 C.ar 3 <3> -0.0612
27 C34 33.5680 8.2670 27.1180 C.ar 3 <3> -0.0540
28 C35 32.4750 19.9650 25.7860 C.cat 2 <2> 0.2318
29 N36 31.2960 20.4290 26.2370 N.pl3 2 <2> -0.2729
30 N37 33.5310 20.7490 26.0440 N.pl3 2 <2> -0.2729
31 **** 34.7655 10.8906 21.1180 H 1 MID1 0.0522
32 **** 33.3107 11.3161 20.1540 H 1 MID1 0.0522
33 **** 33.1944 9.0121 21.2045 H 1 MID1 0.0285
34 **** 31.8574 10.1028 21.7040 H 1 MID1 0.0285
35 **** 34.4025 9.4743 23.3274 H 1 MID1 0.0267
36 **** 32.7434 8.8830 23.6804 H 1 MID1 0.0267
37 **** 33.4212 10.8502 25.1122 H 1 MID1 0.0285
38 **** 31.9670 11.1762 24.1095 H 1 MID1 0.0285
39 **** 33.4030 13.1166 23.9475 H 1 MID1 0.0522
40 **** 34.8413 12.0970 23.6037 H 1 MID1 0.0522
41 **** 34.7963 17.0998 22.9610 H 2 <2> 0.0557
42 **** 30.5547 16.8909 22.9280 H 2 <2> 0.0557
43 **** 34.6947 18.9228 24.6630 H 2 <2> 0.0599
44 **** 30.4166 18.6962 24.6225 H 2 <2> 0.0599
45 **** 29.6340 10.0519 25.6797 H 3 <3> 0.0636
46 **** 31.8127 12.3130 28.5725 H 3 <3> 0.0642
47 **** 31.3567 8.3130 25.6462 H 3 <3> 0.0624
48 **** 34.0364 11.4749 29.3159 H 3 <3> 0.0624
49 **** 35.7435 9.6902 29.2887 H 3 <3> 0.0618
50 **** 35.4560 7.6480 27.8729 H 3 <3> 0.0618
51 **** 33.4315 7.3807 26.5090 H 3 <3> 0.0624
52 **** 31.2736 21.1566 26.9657 H 2 <2> 0.3180
53 **** 30.4154 20.0567 25.8537 H 2 <2> 0.3180
54 **** 34.4710 20.4659 25.7323 H 2 <2> 0.3180
55 **** 33.4025 21.6346 26.5539 H 2 <2> 0.3180
@<TRIPOS>BOND
1 1 9 am
2 1 6 1
3 1 2 1
4 2 3 1
5 3 4 1
6 4 5 1
7 5 6 1
8 9 10 2
9 19 7 1
10 9 8 1
11 12 11 1
12 19 18 ar
13 19 20 ar
14 20 21 ar
15 21 24 ar
16 21 22 ar
17 22 27 ar
18 23 22 ar
19 18 23 ar
20 27 26 ar
21 25 26 ar
22 24 25 ar
23 12 14 ar
24 12 13 ar
25 13 15 ar
26 15 17 ar
27 17 28 1
28 16 17 ar
29 14 16 ar
30 28 30 ar
31 28 29 ar
32 2 31 1
33 2 32 1
34 3 33 1
35 3 34 1
36 4 35 1
37 4 36 1
38 5 37 1
39 5 38 1
40 6 39 1
41 6 40 1
42 13 41 1
43 14 42 1
44 15 43 1
45 16 44 1
46 18 45 1
47 20 46 1
48 23 47 1
49 24 48 1
50 25 49 1
51 26 50 1
52 27 51 1
53 29 52 1
54 29 53 1
55 30 54 1
56 30 55 1
@<TRIPOS>SUBSTRUCTURE
1 MID1 1 GROUP 0 A **** 0 ROOT
2 **** 12 TEMP 0 **** **** 0 ROOT
3 **** 19 TEMP 0 **** **** 0 ROOT
@<TRIPOS>SET
UNK_ATOMS STATIC ATOMS AMSOM ****
37 1 2 3 4 5 6 0 0 9 10 0 12 13 14 15 16 17 0 0 \
0 0 0 0 0 18 19 20 21 22 23 24 25 26 27 28 29 30 \
@<TRIPOS>NORMAL
@<TRIPOS>SEARCH_OPTS
1 0 1 0 0.000000e+00 0 9.500000e-01 6.500000e-01 8.700000e-01 0 0
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