10430
  -OEChem-03121603353D

 17 16  0     0  0  0  0  0  0999 V2000
   -1.5764   -0.8043    0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    0.7023   -0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -0.1330    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.4874   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    1.3697    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -0.5476   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.0997   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.6623    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -1.5626   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    0.0223   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    1.6811    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    1.9527   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    1.6389    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -0.0313   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -0.3128    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -1.6256   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -0.5827    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 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
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10430

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
17 0.5
2 -0.57
4 0.06
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 7 anion
3 3 5 6 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>
1

> <PUBCHEM_CONFORMER_ID>
000028BE00000001

> <PUBCHEM_MMFF94_ENERGY>
5.1758

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18261106413163243255
16714656 1 16733266755016927262
20096714 4 18059287794136740396
21040471 1 17386553670613894853
24536 1 17677320748755307972
29004967 10 18342745100402864978
5084963 1 17560793359682168607
5460574 1 17603587391807187222

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
3.05
1.11
0.88
0.25
0.4
0.1
-0.23
-0.15
0.41
0.03
-0.34
-0.07
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
239.49

> <PUBCHEM_SHAPE_VOLUME>
85.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
