7952
  -OEChem-10091909463D

 24 24  0     0  0  0  0  0  0999 V2000
   -0.4629   -1.3209    0.3092 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    0.2595    0.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    1.0616    0.3092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.0567   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.2582   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    1.3149   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -2.6323   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.5169   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    2.1153   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -1.8277    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -1.1204   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -0.2740   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -0.4466    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    2.2746    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    1.3936   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -3.4230    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -2.7068   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -2.8415    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -0.2486    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    1.4788    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    0.5315   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    2.1751   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    3.0900    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    1.9442    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7952

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.81
2 -0.81
3 -0.81
4 0.54
5 0.54
6 0.54
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 cation
1 3 cation
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001F1000000001

> <PUBCHEM_MMFF94_ENERGY>
23.5857

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.382

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17618226547211945954
21040471 1 18338516339790381896
23552423 10 17691404114291947133
23552449 1 18195242449871354838
2748010 2 18265620879026191623
29004967 10 17256243168726006018

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
2.62
2.62
0.63
1.69
0.89
0.02
-0.89
0.13
-1.69
0.13
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
321.736

> <PUBCHEM_SHAPE_VOLUME>
106

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$