520119
 OpenBabel05082101313D

 16 15  0  0  1  0  0  0  0  0999 V2000
    2.4103   -0.7670   -0.3192 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560   -0.0857   -0.9198 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    0.0407   -0.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1957   -0.6648    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -0.0281    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    1.5050    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.0092   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.7247    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -0.6440    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233   -0.5896    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    1.0052    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    1.9922   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    1.6101    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    2.0784   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -1.9536   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -1.4206   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  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
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520119

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
10
8
4
5
6
9
2
7
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
15 0.18
16 0.18
2 -0.41
3 0.23
5 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0007EFB700000008

>  <PUBCHEM_MMFF94_ENERGY>
8.6487

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17968096477335401379
14390081 3 14634875266099529478
20096714 4 18041275560390931009
21040471 1 16660629761601404091
23552449 11 18272357685838737706
24536 1 18341337806791218737
29004967 10 18340496590381160642
5084963 1 17531257191952736395

>  <PUBCHEM_SHAPE_MULTIPOLES>
131.18
3.4
1.18
0.99
0.26
0.45
0.02
-0.73
0.91
-0.56
-0.02
0.43
-0.1
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
209.361

>  <PUBCHEM_SHAPE_VOLUME>
93.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
