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RoseTTAFold-All-Atom/examples/small_molecule/XG4.sdf
Rohith Krishna f87f5b8cdf initial commit
2024-03-04 22:38:17 -08:00

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XG4
-OEChem-02232415213D
48 50 0 1 0 0 0 0 0999 V2000
7.5710 2.0160 -0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4820 0.6990 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5980 0.0580 -1.2130 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3590 0.0260 -0.6220 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 0.6100 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2730 1.9610 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4880 2.6730 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5580 3.8500 0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 2.2870 0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2570 1.2420 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9670 0.1810 0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3540 -1.9400 -0.6300 P 0 0 1 0 0 0 0 0 0 0 0 0
-4.4150 -0.1240 -0.2370 P 0 0 1 0 0 0 0 0 0 0 0 0
-6.1130 2.2430 0.3070 P 0 0 0 0 0 0 0 0 0 0 0 0
3.4520 -1.1710 -0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9530 -2.8530 0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9590 -0.4340 -1.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0830 1.4520 1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 -2.0630 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 -2.2930 -2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0840 -1.1020 0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 3.6270 1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3450 -2.5490 1.5040 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3820 -3.9270 1.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 -0.3500 -0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 1.4050 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7320 2.5590 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -2.3470 0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0250 -1.1280 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0180 -2.1810 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 -2.1140 -0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4160 2.4830 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4340 0.5410 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5510 -0.8790 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2120 1.2170 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9200 -1.5950 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3670 -2.9100 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2220 -1.4840 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5780 -1.7320 -2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7730 -0.9550 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5800 4.1840 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 -1.9350 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9720 -4.1170 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3430 -0.0830 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1490 3.0750 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6350 -3.1820 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 -3.0320 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1180 -1.2630 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
1 32 1 0 0 0 0
2 4 2 0 0 0 0
2 3 1 0 0 0 0
3 33 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
5 11 1 0 0 0 0
5 6 2 0 0 0 0
6 9 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
12 31 1 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
13 21 1 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
14 22 1 0 0 0 0
14 27 1 0 0 0 0
15 29 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 28 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
30 31 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
M END
> <OPENEYE_ISO_SMILES>
c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(N[P@@](=O)(O)OP(=O)(O)O)O)O)N
> <OPENEYE_INCHI>
InChI=1S/C10H17N6O12P3/c11-10-13-8-7(9(18)14-10)12-3-16(8)6-1-4(17)5(27-6)2-26-29(19,20)15-30(21,22)28-31(23,24)25/h3-6,17H,1-2H2,(H2,23,24,25)(H3,11,13,14,18)(H3,15,19,20,21,22)/t4-,5+,6+/m0/s1
> <OPENEYE_INCHIKEY>
DWGAAFQEGIMTIA-KVQBGUIXSA-N
> <FORMULA>
C10H17N6O12P3
$$$$
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