mirror of
https://github.com/baker-laboratory/RoseTTAFold-All-Atom.git
synced 2024-11-14 22:33:58 +00:00
129 lines
5.3 KiB
Text
129 lines
5.3 KiB
Text
NSW
|
|
-OEChem-02232415193D
|
|
|
|
53 57 0 0 0 0 0 0 0999 V2000
|
|
5.9220 -0.3020 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.4470 1.1670 -0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.2000 0.5990 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8390 2.2820 1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4190 4.1380 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0970 4.8230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.6580 3.7710 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.2910 -1.6780 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.5360 -2.0330 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.3400 -0.7150 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5200 0.5160 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4840 -0.2350 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8140 -1.5440 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.6890 -2.2400 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.2500 -1.6170 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.0380 0.3850 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9010 1.0040 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.3180 3.4280 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8580 5.1930 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1970 5.5360 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0560 -0.8580 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3880 -1.2680 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-5.5990 -3.2100 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.5100 -3.6190 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3600 -2.8590 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9650 -1.2700 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.1540 0.3180 -1.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9960 0.2710 0.8210 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1460 -0.5340 -0.6580 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
1.6180 -1.6500 -2.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7.1200 -2.2960 1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.7310 -3.9620 0.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.3530 0.1830 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.7700 1.9970 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.4750 2.1920 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.1890 2.4660 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6270 3.8710 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.1440 5.0900 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.3610 3.2140 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-6.3860 -1.7150 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7620 1.5790 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.5960 0.1460 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.3810 -2.0270 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.9460 -3.2620 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7780 1.4080 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.1550 5.7500 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5410 6.3580 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.3390 -0.3520 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.5640 -4.5340 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.5130 -3.1770 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0160 -2.1870 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6980 -2.7710 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-7.3690 -3.7310 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6 7 2 0 0 0 0
|
|
6 20 1 0 0 0 0
|
|
7 18 1 0 0 0 0
|
|
19 20 2 0 0 0 0
|
|
24 25 2 0 0 0 0
|
|
23 24 1 0 0 0 0
|
|
8 25 1 0 0 0 0
|
|
23 32 1 0 0 0 0
|
|
4 18 1 0 0 0 0
|
|
5 18 2 0 0 0 0
|
|
9 23 2 0 0 0 0
|
|
15 31 1 0 0 0 0
|
|
4 17 1 0 0 0 0
|
|
5 19 1 0 0 0 0
|
|
17 28 2 0 0 0 0
|
|
21 28 1 0 0 0 0
|
|
8 21 1 0 0 0 0
|
|
8 22 2 0 0 0 0
|
|
3 17 1 0 0 0 0
|
|
1 15 2 0 0 0 0
|
|
14 15 1 0 0 0 0
|
|
21 26 2 0 0 0 0
|
|
9 22 1 0 0 0 0
|
|
1 16 1 0 0 0 0
|
|
13 14 2 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 29 2 0 0 0 0
|
|
26 29 1 0 0 0 0
|
|
2 27 1 0 0 0 0
|
|
12 16 2 0 0 0 0
|
|
10 29 1 0 0 0 0
|
|
12 13 1 0 0 0 0
|
|
11 12 1 0 0 0 0
|
|
10 27 1 0 0 0 0
|
|
11 27 1 0 0 0 0
|
|
10 30 2 0 0 0 0
|
|
1 33 1 0 0 0 0
|
|
2 34 1 0 0 0 0
|
|
4 35 1 0 0 0 0
|
|
4 36 1 0 0 0 0
|
|
5 37 1 0 0 0 0
|
|
6 38 1 0 0 0 0
|
|
7 39 1 0 0 0 0
|
|
9 40 1 0 0 0 0
|
|
11 41 1 0 0 0 0
|
|
11 42 1 0 0 0 0
|
|
13 43 1 0 0 0 0
|
|
14 44 1 0 0 0 0
|
|
16 45 1 0 0 0 0
|
|
19 46 1 0 0 0 0
|
|
20 47 1 0 0 0 0
|
|
22 48 1 0 0 0 0
|
|
24 49 1 0 0 0 0
|
|
25 50 1 0 0 0 0
|
|
26 51 1 0 0 0 0
|
|
31 52 1 0 0 0 0
|
|
32 53 1 0 0 0 0
|
|
M CHG 1 29 1
|
|
M END
|
|
> <OPENEYE_ISO_SMILES>
|
|
c1ccc(cc1)Cc2c3[nH]n(c(=O)[n+]3cc(n2)c4ccc(cc4)O)Cc5ccc(cc5)O
|
|
|
|
> <OPENEYE_INCHI>
|
|
InChI=1S/C25H20N4O3/c30-20-10-6-18(7-11-20)15-29-25(32)28-16-23(19-8-12-21(31)13-9-19)26-22(24(28)27-29)14-17-4-2-1-3-5-17/h1-13,16,30-31H,14-15H2/p+1
|
|
|
|
> <OPENEYE_INCHIKEY>
|
|
FAFQJYQLYIUGAT-UHFFFAOYSA-O
|
|
|
|
> <FORMULA>
|
|
C25H21N4O3+
|
|
|
|
$$$$
|