12397703
 OpenBabel05082101313D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -1.1707   -1.4463   -0.3600 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -1.5205    0.3746 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    0.8833   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    0.3639   -0.4634 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0788    0.2679    0.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9818    0.9194    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    0.5324   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.6527   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328    1.9773   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    0.6187   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    0.6676    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    0.6598    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    2.0123    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    0.5468    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    0.1320   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291    1.6101   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    0.0888    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  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  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 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>
12397703

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
4 0.23
5 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00BD2C8700000001

>  <PUBCHEM_MMFF94_ENERGY>
7.5211

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 9148345413661409571
16714656 1 18261954145460818742
18185500 45 18263914600267976135
20096714 4 18341047415351664011
21040471 1 18412260601655133908
23552423 10 18260261962912038134
24536 1 17916567774541855126
29004967 10 17385731252906543368
5084963 1 18262789791414494100

>  <PUBCHEM_SHAPE_MULTIPOLES>
151.76
2.75
1.63
0.88
0.91
0.69
-0.03
-0.73
-0.29
-0.27
-0.04
-0.2
-0.07
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
263.223

>  <PUBCHEM_SHAPE_VOLUME>
100.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
