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5780
  -OEChem-03112021493D

26 25  0     1  0  0  0  0  0999 V2000
   -1.1862   -1.7940   -1.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -1.5607   -0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.5745    0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.5685    1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    2.0270   -0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.6744   -0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.0290    0.0283 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7399   -0.4759   -0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6133    0.0623    0.4716 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4925    0.3096    0.6577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9264    1.0995   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    0.8299    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -1.7454    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    0.1596   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    0.5674    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    1.1525    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.6461   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    1.6660   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    0.0103   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    1.3994    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -1.2399   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -2.1366   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -1.2098    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.0481    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626    1.5208    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    2.4038   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5780

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
19
15
20
13
4
17
23
24
11
9
22
10
18
5
3
26
6
2
16
14
12
21
8
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.28
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0000169400000001

> <PUBCHEM_MMFF94_ENERGY>
27.7866

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.938

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17403453464985907793
12932764 1 18202279255559186162
13380535 21 17988098784062151366
13839132 238 18335708212672844429
14251711 518 18191298493062583940
14648413 74 18193004728839172631
15775835 57 18265058118384153792
16945 1 18200864201332162191
19973954 147 18337958874462809229
20653085 51 18340209570627914625
21028194 46 18342458179238759544
21040471 1 18130496474861345754
21922407 69 17823396361874256714
230 275 18124864664882725305
23235685 24 17917715729100475201
369184 2 17168131360761081123
5084963 1 18271253724609271955
81228 2 17412446310254808671

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.4
1.8
1.14
0.06
0.25
-0.23
2.14
-0.23
0.46
0.58
-0.37
-0.23
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.003

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xab3d8668>