8012
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.9918    0.7652    0.3395 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -1.0629    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -0.0837    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -0.3874   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.7688   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -1.6469    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -1.7820   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    0.5590    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.6609    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    0.1397   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -1.1583   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    1.3347   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    1.4974   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    0.1506   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597    1.1118   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
8012

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
15 0.18
4 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 hydrophobe

>  <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>
00001F4C00000006

>  <PUBCHEM_MMFF94_ENERGY>
0.9717

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18411698785631088019
16714656 1 17988930015110764453
20096714 4 18410291410663190656
21040471 1 18201433653781582707
24536 1 18337095839291573707
29004967 10 11599714091022066671
5943 1 11265530330799296087

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.75
2.58
1.13
0.87
0.48
0.06
0
-0.99
0.04
0.01
-0.02
-0.03
-0.01
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
169.569

>  <PUBCHEM_SHAPE_VOLUME>
75.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
