1dwd.mol2
来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 179 行
MOL2
179 行
# Name: <unnamed>
# Creating user name: arthur
# Creation time: Fri Jan 30 15:47:57 1998
# Modifying user name: arthur
# Modification time: Fri Jan 30 15:48:14 1998
@<TRIPOS>MOLECULE
****
69 72 1 10 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 N7 31.5060 14.2480 23.1380 N.am 1 MID1 -0.2625
8 C8 32.7930 14.5390 22.4860 C.3 1 MID1 0.1405
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 C11 32.7220 15.8910 21.7900 C.3 1 MID1 0.0214
12 C12 32.6760 16.9470 22.8070 C.ar 1 MID1 -0.0386
13 C13 33.8380 17.4680 23.3090 C.ar 1 MID1 -0.0601
14 C14 31.4630 17.3550 23.2950 C.ar 1 MID1 -0.0601
15 C15 33.7800 18.4850 24.2800 C.ar 1 MID1 -0.0633
16 C16 31.3820 18.3620 24.2600 C.ar 1 MID1 -0.0633
17 C17 32.5450 18.9280 24.7480 C.ar 1 MID1 0.0188
18 N18 29.9850 13.7390 26.3060 N.am 1 MID1 -0.2703
19 C19 30.0460 13.7400 24.8830 C.3 1 MID1 0.1120
20 C20 31.4080 14.0330 24.4730 C.2 1 MID1 0.1969
21 O21 32.3780 14.1170 25.2350 O.2 1 MID1 -0.3951
22 S22 29.3410 12.4380 27.0580 S.o2 1 MID1 -0.1654
23 O23 28.3630 11.8390 26.1820 O.2 1 MID1 -0.4760
24 O24 29.0620 12.8090 28.4350 O.2 1 MID1 -0.4760
25 C25 30.5070 10.1480 26.3150 C.ar 1 MID1 -0.0389
26 C26 30.6400 11.2630 27.1350 C.ar 1 MID1 0.0556
27 C27 31.7270 11.4390 27.9370 C.ar 1 MID1 -0.0318
28 C28 32.7410 10.4530 27.9200 C.ar 1 MID1 -0.0162
29 C29 32.5820 9.2850 27.1330 C.ar 1 MID1 -0.0178
30 C30 31.4640 9.1710 26.3000 C.ar 1 MID1 -0.0523
31 C31 33.8930 10.5930 28.7020 C.ar 1 MID1 -0.0540
32 C32 34.8520 9.5850 28.6810 C.ar 1 MID1 -0.0612
33 C33 34.6900 8.4150 27.8780 C.ar 1 MID1 -0.0612
34 C34 33.5680 8.2670 27.1180 C.ar 1 MID1 -0.0540
35 C35 32.4750 19.9650 25.7860 C.cat 1 MID1 0.2318
36 N36 31.2960 20.4290 26.2370 N.pl3 1 MID1 -0.2729
37 N37 33.5310 20.7490 26.0440 N.pl3 1 MID1 -0.2729
38 **** 34.7655 10.8906 21.1180 H 1 MID1 0.0522
39 **** 33.3107 11.3161 20.1540 H 1 MID1 0.0522
40 **** 33.1944 9.0121 21.2045 H 1 MID1 0.0285
41 **** 31.8574 10.1028 21.7040 H 1 MID1 0.0285
42 **** 34.4025 9.4743 23.3274 H 1 MID1 0.0267
43 **** 32.7434 8.8830 23.6804 H 1 MID1 0.0267
44 **** 33.4212 10.8502 25.1122 H 1 MID1 0.0285
45 **** 31.9670 11.1762 24.1095 H 1 MID1 0.0285
46 **** 33.4030 13.1166 23.9475 H 1 MID1 0.0522
47 **** 34.8413 12.0970 23.6037 H 1 MID1 0.0522
48 **** 30.6779 14.2076 22.5788 H 1 MID1 0.1885
49 **** 33.6143 14.5305 23.2177 H 1 MID1 0.0823
50 **** 31.8166 15.9386 21.1671 H 1 MID1 0.0474
51 **** 33.6107 16.0272 21.1562 H 1 MID1 0.0474
52 **** 34.7963 17.0998 22.9610 H 1 MID1 0.0557
53 **** 30.5547 16.8909 22.9280 H 1 MID1 0.0557
54 **** 34.6947 18.9228 24.6630 H 1 MID1 0.0599
55 **** 30.4166 18.6962 24.6225 H 1 MID1 0.0599
56 **** 30.3283 14.5164 26.8331 H 1 MID1 0.1662
57 **** 29.7488 12.7528 24.4996 H 1 MID1 0.0716
58 **** 29.3667 14.5079 24.4845 H 1 MID1 0.0716
59 **** 29.6340 10.0519 25.6797 H 1 MID1 0.0636
60 **** 31.8127 12.3130 28.5725 H 1 MID1 0.0642
61 **** 31.3567 8.3130 25.6462 H 1 MID1 0.0624
62 **** 34.0364 11.4749 29.3159 H 1 MID1 0.0624
63 **** 35.7435 9.6902 29.2887 H 1 MID1 0.0618
64 **** 35.4560 7.6480 27.8729 H 1 MID1 0.0618
65 **** 33.4315 7.3807 26.5090 H 1 MID1 0.0624
66 **** 31.2736 21.1566 26.9657 H 1 MID1 0.3180
67 **** 30.4154 20.0567 25.8537 H 1 MID1 0.3180
68 **** 34.4710 20.4659 25.7323 H 1 MID1 0.3180
69 **** 33.4025 21.6346 26.5539 H 1 MID1 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 9 8 1
10 8 11 1
11 8 7 1
12 7 20 am
13 20 21 2
14 20 19 1
15 19 18 1
16 18 22 1
17 22 26 1
18 22 24 2
19 22 23 2
20 26 25 ar
21 26 27 ar
22 27 28 ar
23 28 31 ar
24 28 29 ar
25 29 34 ar
26 29 30 ar
27 30 25 ar
28 34 33 ar
29 33 32 ar
30 32 31 ar
31 11 12 1
32 12 14 ar
33 12 13 ar
34 13 15 ar
35 15 17 ar
36 17 35 1
37 17 16 ar
38 16 14 ar
39 35 37 ar
40 35 36 ar
41 2 38 1
42 2 39 1
43 3 40 1
44 3 41 1
45 4 42 1
46 4 43 1
47 5 44 1
48 5 45 1
49 6 46 1
50 6 47 1
51 7 48 1
52 8 49 1
53 11 50 1
54 11 51 1
55 13 52 1
56 14 53 1
57 15 54 1
58 16 55 1
59 18 56 1
60 19 57 1
61 19 58 1
62 25 59 1
63 27 60 1
64 30 61 1
65 31 62 1
66 32 63 1
67 33 64 1
68 34 65 1
69 36 66 1
70 36 67 1
71 37 68 1
72 37 69 1
@<TRIPOS>SUBSTRUCTURE
1 MID1 1 GROUP 0 A **** 0 ROOT
@<TRIPOS>SET
UNK_ATOMS STATIC ATOMS AMSOM ****
37 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \
20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 \
@<TRIPOS>ROTATABLE_BOND
9 1 11 1 1 0 1 30 0 359
10 11 31 2 1 0 1 30 0 359
11 10 12 3 1 0 1 30 0 359
14 12 15 4 1 0 1 30 0 359
15 14 16 5 1 0 1 30 0 359
16 15 17 6 1 0 1 30 0 359
17 16 21 7 1 0 1 30 0 359
31 10 33 8 1 0 1 30 0 359
@<TRIPOS>ANCHOR_ATOM
8
@<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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