525462
 OpenBabel05082101313D

 13 12  0  0  1  0  0  0  0  0999 V2000
   -0.8389   -0.9372    0.3331 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.6965   -0.0218 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    0.0916   -0.3629 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4952    1.4971    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    0.0449   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    0.1375   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436    2.0825   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    2.0507   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    1.4904    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    0.3083   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577    0.9489    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -0.5489   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -0.6919    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
525462

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
6
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
13 0.18
2 -0.41
3 0.46
5 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>
0008049600000001

>  <PUBCHEM_MMFF94_ENERGY>
5.7984

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223227434117497630
16714656 1 18337393725417424238
20096714 4 18338800147007985905
24536 1 17243011529938636567
29004967 10 18413392033654102562
5460574 1 9511460021982317967
5943 1 11697501618892001804

>  <PUBCHEM_SHAPE_MULTIPOLES>
110.6
2.84
1.37
0.71
0.39
0.42
-0.01
-0.63
0.18
-0.23
-0.16
0
-0.02
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
165.904

>  <PUBCHEM_SHAPE_VOLUME>
83.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
