44
  -OEChem-10201907033D

 10  9  0     0  0  0  0  0  0999 V2000
    0.2540    1.8282    0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -1.6133   -0.0835 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2885   -0.2648    1.2943 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    0.1988    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -0.2692   -0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.5541   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.3823   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.0515    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    0.6775   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    2.3992   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  CHG  2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.4
2 -0.9
3 -0.9
4 -0.9
5 -0.9
6 0.07
7 0.91
8 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 anion
3 2 4 7 anion
3 3 5 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000002C00000001

> <PUBCHEM_MMFF94_ENERGY>
10.7891

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.372

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18273209811481850447
21040471 1 17905605858435373668
24536 1 17750533787880386414
29004967 10 18335709337975309963
5943 1 11810763222186443329

> <PUBCHEM_SHAPE_MULTIPOLES>
135.29
2.35
1.28
0.85
0.07
0.23
0.14
-0.31
-0.12
0.35
0.01
-0.39
-0.06
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
263.96

> <PUBCHEM_SHAPE_VOLUME>
80.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$