8858
  -OEChem-09042103493D

 17 16  0     0  0  0  0  0  0999 V2000
   -1.4335    1.1696   -0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.1226    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -0.6997   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.7957   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    1.3373    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -0.0162   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -0.8728    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.7607   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -1.8432   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -0.7746    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -0.2918   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    1.6450    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    1.5534    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    1.9602   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304   -1.1506   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -1.7785    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635   -0.3107    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  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
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8858

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.28
3 -0.14
4 0.14
5 0.14
6 0.49
7 0.06
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000229A00000003

> <PUBCHEM_MMFF94_ENERGY>
12.0831

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18116429447960744403
12932741 1 18187917400296273719
20096714 4 18342452677248483648
21040471 1 18197213869972527632
23552423 10 18186522119988008182
24536 1 18188193390483806660
29004967 10 18130508544041272338
5084963 1 18409450301453014594
5460574 1 9511461117394144238

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.42
1.29
0.66
0.19
0.35
-0.02
-0.86
-0.22
-0.19
-0.03
0.03
0.01
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
253.291

> <PUBCHEM_SHAPE_VOLUME>
88.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$