11579
  -OEChem-04262416583D

 16 15  0     0  0  0  0  0  0999 V2000
    2.1193    1.2947   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    0.8702    0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -1.2806   -0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -0.5240   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    0.5350   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    0.0812   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -0.8948    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -0.0817   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.1566   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -1.1644    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    1.1700   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    1.1656    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -1.4933    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.5419   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -0.3502    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    0.4767    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11579

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
3
2
4
15
5
11
6
7
10
13
18
12
14
8
9
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
16 0.5
2 -0.65
3 -0.57
4 0.06
5 0.06
6 0.45
7 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00002D3B00000001

> <PUBCHEM_MMFF94_ENERGY>
5.0887

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409729573127333150
12932764 1 17385997360495309730
14325111 11 18410856585578391906
14390081 3 18341328972070130753
19973954 147 18410013268591963017
23552423 10 18260830427239269206
29004967 10 16559037090434087698
3248919 1 17275111621413472271
5460574 1 9223234048156045926

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
4.8
1.17
0.58
0.03
0.01
0
-0.31
0.04
0.06
0
0.04
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.639

> <PUBCHEM_SHAPE_VOLUME>
92.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$