12180
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.9644    0.6697    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -1.3692   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.2415   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -0.7607    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    1.2521   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.5592    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    1.0089   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.7696   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -0.4467    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -1.8346    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.2829    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    1.6197   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    1.8074    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    1.4853   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    0.2980    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125    2.0068    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    1.0284   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12180

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
6 0.66
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 hydrophobe

>  <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>
00002F9400000008

>  <PUBCHEM_MMFF94_ENERGY>
4.3863

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18200020863165789485
14390081 3 18410570712413076665
16714656 1 18122348144564455172
20096714 4 18190456065486916737
21040471 1 18410006667316555648
23552449 1 17901387019402864867
24536 1 18271231717244008217
29004967 10 17915739773556386323
5943 1 14224310971425950866

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.92
1.4
0.76
0.24
0.1
0.02
1.09
-0.24
0.03
-0.15
-0.02
-0.1
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
237.134

>  <PUBCHEM_SHAPE_VOLUME>
86.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
