10560
 OpenBabel05082101303D

 15 14  0  0  1  0  0  0  0  0999 V2000
    2.0219   -0.7287   -0.0463 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.0571    0.3563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7627   -0.7135   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436    1.4984   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.1133    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    0.0631    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -0.7731   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -1.7448    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    2.0396    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    2.0526    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    1.5470   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    0.8505   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -0.7823   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    0.0259    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -1.8929    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  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  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>
10560

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
15 0.18
2 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000294000000002

>  <PUBCHEM_MMFF94_ENERGY>
3.9095

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9079110068451031162
16714656 1 18340208466642036510
20096714 4 18194402427330323433
24536 1 18121483911403390171
29004967 10 18335423465063007522
5460574 1 8646770001612933795
5943 1 11086672271929461704

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.75
2.62
1.29
0.68
0.25
0.54
0
-0.79
-0.01
-0.26
0.1
-0.03
-0.01
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
170.79

>  <PUBCHEM_SHAPE_VOLUME>
77

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
