9639
  -OEChem-04252411193D

 20 19  0     0  0  0  0  0  0999 V2000
    0.2264   -1.7439   -0.9639 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -0.5181   -2.0377 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.5142   -2.0387 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    1.7421   -0.9670 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -1.8489    0.0469 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -0.9499    1.4306 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    0.9525    1.4287 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    1.8489    0.0434 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.6281   -0.5992 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338    0.2004    1.5410 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    1.5660    0.7113 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -0.1974    1.5410 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.5646    0.7145 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -0.6291   -0.5981 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -0.5860   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    0.5843   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -0.7253    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    0.7257    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    0.4197    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -0.4188    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9639

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
2
7
12
4
5
11
3
6
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 0.68
16 0.68
17 0.68
18 0.68
19 1.02
2 -0.34
20 1.02
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000025A700000001

> <PUBCHEM_MMFF94_ENERGY>
10.1635

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18270684289054526800
12251169 10 18410855451538227481
12423570 1 16980152448901098317
13024252 1 15358246074921319223
13299463 15 11674877792470753826
13571099 52 16702306702613050553
13581323 91 18335711541594232795
14817 1 17058086868101474725
15076042 46 18342461451792991873
15775835 57 16917062261177127826
16945 1 18338516339573915754
18186145 218 12823028516256660025
21947302 44 14836136428620424444
23402539 116 16701439239794879981
23419403 2 14177739730713287571
353137 74 11023821760624001243
369184 2 18338232768985486985
5084963 1 18114174297946116911

> <PUBCHEM_SHAPE_MULTIPOLES>
309.76
4.27
1.56
1.56
0
0
0.29
0
-1.33
0
0.04
0
0
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.031

> <PUBCHEM_SHAPE_VOLUME>
168.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$