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15559439
  -OEChem-10221922243D

23 23  0     1  0  0  0  0  0999 V2000
    0.2989    0.5664    1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    0.8549   -1.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -1.3721    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -1.9290   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    0.1397   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.3094   -0.9544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7227   -0.0910    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3485   -0.5515   -0.6328 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5874    0.2949    0.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9833    0.7641    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    1.6329    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -1.1455   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -0.3022   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -0.2445    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    1.7859    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    0.8342    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    1.4940   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    2.2406   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.2139    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    0.6598   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.0205    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -2.4414   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    0.2032   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  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
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15559439

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
15
17
47
46
48
38
16
23
9
18
12
10
21
51
33
20
1
26
28
11
50
8
14
31
44
27
36
37
41
34
40
6
45
30
35
3
32
4
13
42
22
43
2
25
5
39
29
49
19
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.56
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00ED6B0F00000007

> <PUBCHEM_MMFF94_ENERGY>
28.228

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.8

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 7832509528949543362
13024252 1 14420621162268318408
137420 1 8768370988397803666
13839132 238 18335422352730008537
16945 1 18340776952713324410
20653091 64 18059299742603928322
21040471 1 17458068140293865595
23552423 10 18059017185416680691
29004967 10 18129378194363675306
369184 2 16517345890226347760
5084963 1 15912775972560428582
528862 383 18201711830445118450
68250623 7 17989206997588535297

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
2.93
1.47
1.22
1.1
0.29
-0.34
-0.81
0.05
-0.83
0.14
0.15
-0.02
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.36

> <PUBCHEM_SHAPE_VOLUME>
116.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0x99b6de58>