141059
  -OEChem-05072413223D

 24 23  0     0  0  0  0  0  0999 V2000
    2.1824   -0.4504   -0.4844 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.4368    0.5005 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -0.4470    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -0.4197   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -0.4222    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    1.3087   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -0.4639   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    1.3312    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -1.3512    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    0.4060    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    0.4560   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -1.3048   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -1.3743    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    0.3768    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -0.2675    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    1.5419   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714    1.9864   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    1.5161   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -1.4291   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.3192   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -0.3151   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    1.9910    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    1.5712    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    1.5598    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
141059

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
9
5
8
7
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.5
2 -0.5
3 0.17
4 0.17
5 0.17
6 0.17
7 0.17
8 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002270300000001

> <PUBCHEM_MMFF94_ENERGY>
5.2874

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18410578387493052961
12932741 1 15647057079037905071
12932764 1 17131847442468658303
14325111 11 17131833135916790506
14390081 3 17632298934489994747
20651381 32 17240198837444904198
20711983 171 18130521750897000077
23552423 10 18128831750054222119
23557571 272 16773800298440726345
3248919 1 18410581686028092203

> <PUBCHEM_SHAPE_MULTIPOLES>
172.34
6.03
1.2
1.18
0.01
0.49
-0.01
-0.12
0.02
-0.03
0
0.01
0.15
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
265.17

> <PUBCHEM_SHAPE_VOLUME>
126.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$