8472
  -OEChem-04242420123D

 16 15  0     0  0  0  0  0  0999 V2000
    0.0488   -0.0017   -0.5541 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    0.9245    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134   -1.4215    0.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    0.3503    0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    2.3059   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -1.8700   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744   -0.2876   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    2.7763    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    2.7955    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    2.4597   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -1.2548    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -2.8911    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -1.8978   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -1.3763    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    0.0592    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.0184   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8472

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
8
3
2
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 0.3
2 -0.38
3 -0.38
4 -0.38
5 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000211800000001

> <PUBCHEM_MMFF94_ENERGY>
12.1078

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410299102954821092
20096714 4 17909543961209507980
21040471 1 18194682553739979244
23552449 1 18411979195598561428
23552449 11 17398369310223692411
29004967 10 17905604758934269426

> <PUBCHEM_SHAPE_MULTIPOLES>
130.3
2.57
2.33
0.67
1.98
0.65
-0.07
-0.59
0.08
-1.88
0.05
0.01
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
214.844

> <PUBCHEM_SHAPE_VOLUME>
91.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$