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penguinone.sdf
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12564106
-OEChem-01152407053D
25 25 0 0 0 0 0 0 0999 V2000
3.1144 -0.0002 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 0.0000 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2146 1.2800 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2147 -1.2799 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 0.0002 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 0.0000 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1278 1.2603 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1276 -1.2603 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 2.6247 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9049 -2.6247 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 -0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6214 -0.8732 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6212 0.8735 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 0.0001 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6437 0.8731 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 -0.8730 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3908 -0.0001 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 2.1747 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 -2.1748 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5211 2.7480 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 2.7509 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 3.4540 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5215 -2.7480 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1880 -3.4539 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 -2.7506 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12564106
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.14
11 0.54
18 0.15
19 0.15
2 0.28
3 -0.28
4 -0.28
7 -0.14
8 -0.14
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
6 2 3 4 7 8 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
5
> <PUBCHEM_CONFORMER_ID>
00BFB68A00000001
> <PUBCHEM_MMFF94_ENERGY>
24.1166
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11350008893026816711
13024252 1 15791729719614577490
13380535 76 17830733153742219032
16945 1 18410855464755438466
18185500 45 18194404617684425714
193761 8 17762056536600767339
21040471 1 18266459811046579744
21922407 69 15840153422903741432
23552423 10 17762047744792182639
241688 4 18194398016298528106
2748010 2 18122067494416514374
5084963 1 17988070102391432530
528886 8 18339350895022668353
68250623 7 17619905055234248325
> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.81
2.5
0.9
1.69
0
-0.01
0
0
-0.76
0.02
-0.58
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
447.782
> <PUBCHEM_SHAPE_VOLUME>
128.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$