21160126
  -OEChem-06062502343D

 30 30  0     0  0  0  0  0  0999 V2000
   -0.1274    1.0076    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246   -0.7164    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.0461    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    0.7299   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.7059   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    1.4670    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665    0.4378   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    1.3331   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -2.2491    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -0.8589   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -1.8912    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    1.3999   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    0.0111    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    1.6714    2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -0.9124    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -0.8867    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034    2.0966    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    0.5605    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -2.5664   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -1.2709   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.5035    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520    1.3298   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.3686   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    0.7574   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -3.0345    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -1.2039   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -2.4034    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    1.8288   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    0.9196   -2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    2.2144   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  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  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  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>
21160126

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.15
12 0.14
2 0.14
21 0.15
25 0.15
26 0.15
27 0.15
3 0.14
4 -0.28
5 0.14
6 -0.29
7 -0.28
8 0.14
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>
0142E0BE00000001

> <PUBCHEM_MMFF94_ENERGY>
23.5919

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18196091264142077590
13299463 15 18268147732856492621
14251711 518 17333374497893551083
14614273 12 18192999433297464516
14761567 1 18272367598338355031
14817 1 14011745326280326617
15775835 57 18334303097037125380
15852999 172 18124278753817725400
16945 1 18060134332116942073
17775402 16 17907843021137397821
18185500 45 17911236113799304955
23419403 2 9642863034585291770
23559900 14 18201446909190479028
241688 4 17187285664934201178
2748010 2 17187840364186868346
2897 32 17981327781072974178
5084963 1 18409439302073593439
528862 383 18123489188773858361
535629 181 17560801000513384253
63268167 104 18195805159201339894
66348 1 18124875921796738258

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
3.42
2.41
1.26
0.57
1.1
-0.08
-1.21
1.27
0.04
0.02
-0.26
-0.59
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.524

> <PUBCHEM_SHAPE_VOLUME>
144.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$