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6857417
  -OEChem-03112020513D

25 24  0     1  0  0  0  0  0999 V2000
    1.4794   -1.4808   -1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -1.5777   -1.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -1.0619    1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -0.8469    1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.7490   -0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    2.1144    0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    1.1848   -0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -0.5024   -0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5557   -1.1268   -0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6437    0.0137    0.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4726   -0.1748    0.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9801    0.6260    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    1.0833   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.3155   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.0279    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    0.7787    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    0.1174    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -0.1075   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    0.9465    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -1.0312   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -2.1874   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -1.7523    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -1.1976    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    2.3887   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    2.9273   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  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 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6857417

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.34
12 0.28
13 0.66
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
25 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
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 7 acceptor
3 6 7 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0068A2C900000001

> <PUBCHEM_MMFF94_ENERGY>
23.3346

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.063

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17621032496585762369
12932764 1 18272086149537682314
13839132 238 18337681806080190524
14251711 518 18266170828430521728
15775835 57 18268999859043015408
16945 1 17632290198637297451
19973954 147 18267593420113965040
20653085 51 18056763118097717901
21922407 69 18115290293674342378
22802520 49 18056218898348864788
230 275 18125993875966461163
23235685 24 17632304487824673307
2748010 2 18269567052197024997
369184 2 17748821904237049681
5084963 1 17559669530018127903

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
4.21
1.85
1.18
0.87
0.48
0.07
1.35
0.19
-0.15
-0.39
0.08
-0.44
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.395

> <PUBCHEM_SHAPE_VOLUME>
137.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xaf669644>