5354456
  -OEChem-09042105413D

 15 14  0     0  0  0  0  0  0999 V2000
   -2.2290   -0.4310    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    1.0419   -0.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    0.4233    1.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.7898   -0.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -1.2952   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -0.0748   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.1872   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    0.6329    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463    0.1001    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -2.2612   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -2.0727   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760    1.0666   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    1.3972    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    0.2172    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    1.2800    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354456

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
4
5
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.15
11 0.15
15 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.14
6 0.71
7 -0.14
8 0.28
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051B3D800000001

> <PUBCHEM_MMFF94_ENERGY>
24.7862

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18260832626584232851
12932764 1 17775286045595865911
14390081 3 17918270939876243937
21040471 1 18341891930618748414
23235685 24 18409449197841676380
23552449 11 11025806430435564326
24536 1 18115293484766166086
29004967 10 17749116581964320587
5084963 1 18337953389742002058

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
3.9
1.2
0.88
2.23
0.27
0.15
-1.14
0.51
-0.17
-0.09
-0.41
-0.19
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
312.848

> <PUBCHEM_SHAPE_VOLUME>
98.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$