2724354
  -OEChem-04262407103D

 16 15  0     1  0  0  0  0  0999 V2000
   -2.1732   -1.2674   -1.1922 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -1.9553    1.2053 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    2.0406    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    0.6484   -1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    0.6621    1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    0.1638    0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -0.1805   -0.7552 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4938   -0.9435   -0.3040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2016    0.8430    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -0.0112   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.3648   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -1.6540   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -1.9452   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -0.9384    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    2.7227    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    1.2567   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724354

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
10
3
5
4
9
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.41
10 0.66
13 0.18
14 0.18
15 0.5
16 0.5
2 -0.41
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 0.29
8 0.29
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 5 9 anion
3 4 6 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0029920200000001

> <PUBCHEM_MMFF94_ENERGY>
18.0609

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.566

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10975569826046289195
16945 1 17988648531538798967
18185500 45 18338220601148127591
20511035 2 17615128780495923625
20711978 78 17387422228954954059
21040471 1 17986397684975900829
21922407 69 18192128435283567419
23552333 60 18191277452191757319
241688 4 18271517680198013609
24536 1 17532378556126162008
5084963 1 18195829374263683176
54338 74 18265881626501437128

> <PUBCHEM_SHAPE_MULTIPOLES>
190.02
2.82
1.83
1.33
0.3
0.13
-0.03
0.02
0.47
-0.33
-0.51
-0.22
0.17
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.659

> <PUBCHEM_SHAPE_VOLUME>
122.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$