21159122
  -OEChem-06062502393D

 30 30  0     0  0  0  0  0  0999 V2000
   -2.3713    0.0696    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.4962    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -0.9896    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    1.4662   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    1.6709    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    1.2735    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -1.3335    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -2.0853    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -0.0973    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496   -1.4494   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -1.3675    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    1.3463   -1.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211   -0.0796    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -0.0351    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    2.2339    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485    1.6812   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    1.7661    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102    1.5391    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    1.9966   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -0.9496    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -2.4275   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -2.9923    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -0.0131    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -1.8677   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -2.2280   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -0.6109   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -2.0906   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    2.0190   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    1.6214   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    0.3260   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21159122

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 0.14
11 -0.29
12 0.14
17 0.15
2 0.14
20 0.15
23 0.15
27 0.15
3 -0.28
4 -0.28
5 -0.29
6 0.28
7 -0.29
8 0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0142DCD200000001

> <PUBCHEM_MMFF94_ENERGY>
28.0212

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9840358185119176528
12524768 44 18123474882048144243
14251711 518 18339074870048687739
144361 1 18118375437333613117
14761567 1 17472142150922014951
15775835 57 18200888364712655225
15881359 60 17755275899879191341
16945 1 18269274564776324904
18185500 45 18412546547719238507
20511035 2 18193578682820780681
23419403 2 16900667477713211488
23552423 10 18335707199102760473
23559900 14 17187024514429551236
241688 4 18261952934164042320
2748010 2 17329991296367214378
2897 32 18409172133680269104
5084963 1 17317876207174397635
528862 383 17824567346084291345
63268167 104 18336824208364009891
66348 1 17690282607914790474

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
3.28
2.43
1.14
0.35
0.19
0.5
0.36
-0.29
0.09
0.1
-0.28
-0.17
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.12

> <PUBCHEM_SHAPE_VOLUME>
144.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$