8076
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.4492   -0.5277   -0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    1.0468   -0.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -1.0747   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -0.0143    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    0.0182    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    0.5517   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   -1.9143    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -1.4529   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -0.8095    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    0.8162    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.4008    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.4502    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    0.9555    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    1.3477   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.2227   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    1.7089    0.1010 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  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8076

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
16 0.4
2 -0.68
3 0.28
4 0.28
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00001F8C00000006

>  <PUBCHEM_MMFF94_ENERGY>
9.7188

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18201716254192959209
20096714 4 18341049696121664536
21040471 1 18201433705236911138
24536 1 18411134701874937443
5460574 1 8286196163048246723

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.08
1.03
0.75
1.35
0.01
0.05
-0.92
0.04
-0.38
-0.11
-0.04
0
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
191.497

>  <PUBCHEM_SHAPE_VOLUME>
75.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
