81530
  -OEChem-04252417043D

 16 15  0     0  0  0  0  0  0999 V2000
   -0.9707    0.1983   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -2.0317   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    2.2045    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -0.1550    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    1.1104    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -0.8459   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.3271   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -1.2213    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    1.0678   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.7465   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -0.7464    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    0.8768    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    1.7215    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    1.7214   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -2.2920    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376   -0.9057    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  3  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81530

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
17
20
10
18
5
6
11
4
15
19
3
16
7
8
2
9
14
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
15 0.15
16 0.15
2 -0.57
3 -0.56
4 0.28
6 0.71
7 0.08
8 -0.3
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00013E7A00000001

> <PUBCHEM_MMFF94_ENERGY>
9.9255

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18339641243133118421
12932764 1 17531241726007618483
14325111 11 18410575097959430945
14390081 3 18411418444842507941
19973954 147 18410295826195636545
21040471 1 18338799043032598756
23552423 10 18410568530601468791
23552449 1 16249408367191500460
5084963 1 18202560653268683427

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
4.08
1.97
0.59
3.04
0.46
0
1.1
0
-0.98
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
321.359

> <PUBCHEM_SHAPE_VOLUME>
102

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$