9638
  -OEChem-04242407253D

 14 13  0     0  0  0  0  0  0999 V2000
   -0.6200   -0.6913   -1.6391 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -1.8093    0.0869 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -0.6808    1.6350 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -1.8105   -0.0839 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    1.6829   -0.3179 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    0.5819    1.4408 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    0.3861   -0.4296 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    1.6782    0.3042 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.3837    0.4621 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    0.5808   -1.4419 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -0.6596   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -0.6581    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    0.5087    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    0.5072   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9638

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.34
10 -0.34
11 0.68
12 0.68
13 1.02
14 1.02
2 -0.34
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>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000025A600000001

> <PUBCHEM_MMFF94_ENERGY>
4.5437

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12764542078276248090
13024252 1 17386568101630221256
15557651 10 17978270202365972868
15775835 57 18410575088963691232
16945 1 18410867559061779017
19837323 101 17131009640493985681
20653085 51 17915765213001043528
21040471 1 18410295782950434556
21922407 69 17531245127125760371
2748010 2 18050564341769952085
29004967 10 16370722578603918888
369184 2 18261947569707762872
5084963 1 17985818242627605179
528886 8 18412255160195372562

> <PUBCHEM_SHAPE_MULTIPOLES>
215.38
2.85
1.52
1.16
0.01
0.17
0
-0.6
-0.01
0
0
-0.01
0.06
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.293

> <PUBCHEM_SHAPE_VOLUME>
120.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$