Showing structure for FDB021985 (2-Deoxyribonic acid)

11528367
  -OEChem-09232116223D

20 19  0     1  0  0  0  0  0999 V2000
    0.0408   -1.9763   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    1.4527   -0.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050    0.6085    0.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    1.1737    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -0.3748    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -0.7257   -0.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0781    0.1881    0.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2957   -0.1847   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -0.3339    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    0.1725    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -0.9275   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    0.3689    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -0.9360   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    0.7076   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -0.4619   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -1.2855    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -2.4398   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    2.0896   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    1.3838    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    1.3980    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11528367

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
38
18
16
46
28
44
10
34
5
7
35
17
25
27
8
19
40
42
33
1
43
21
3
45
20
24
14
39
2
23
6
22
26
15
12
31
41
9
11
30
32
13
29
37
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.66
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.5
3 -0.68
4 -0.65
5 -0.57
6 0.28
7 0.28
8 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00AFE8AF00000004

> <PUBCHEM_MMFF94_ENERGY>
15.8025

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.744

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 10375876259772013010
14325111 11 18273210898103165014
14390081 3 17703789193518490961
15775835 57 17846495920068327953
18534176 82 14836113411948727333
19837323 101 15482129222897150571
20653085 51 15697458696503183130
21028194 46 18060142062994764823
21040471 1 18342464771855342438
29004967 10 17894627046143301184
5084963 1 18202284740242985551

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.16
1.31
1
1.06
0.28
-0.08
-1.46
-1.11
0.02
0.11
-0.26
0.02
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.649

> <PUBCHEM_SHAPE_VOLUME>
109.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI