8026
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -0.0408   -0.8030   -0.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    0.2648    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    0.3223   -0.4813 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -0.4890    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    0.7048   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -0.3090    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -1.3605    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    0.8417    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    0.5704   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    1.6373    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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
M  END
>  <PUBCHEM_COMPOUND_CID>
8026

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.09
2 -0.3
3 0.12
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
00001F5A00000007

>  <PUBCHEM_MMFF94_ENERGY>
6.7221

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18341610434145835852
20096714 4 18340766026495942784
21015797 1 9869821712451346414
5460574 1 9151177557935327568
5943 1 15225712880534850294

>  <PUBCHEM_SHAPE_MULTIPOLES>
86.18
2.28
0.87
0.71
0.3
0.03
0.02
-0.56
0.31
-0.22
-0.02
0.04
0.03
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
143.077

>  <PUBCHEM_SHAPE_VOLUME>
59.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
