6268
  -OEChem-04192416243D

 15 14  0     1  0  0  0  0  0999 V2000
   -2.1837   -1.7343    0.0621 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126    1.6640    0.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    0.4378   -1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    1.1151   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -0.2098    1.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -0.6622    0.4219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4558   -1.1099   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    0.7690    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -0.2696   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.7328    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -2.1548   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -1.0256   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -2.8757    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    2.5889    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.9886   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6268

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
9
3
10
13
2
8
6
4
12
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.41
13 0.18
14 0.5
15 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 0.29
7 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000187C00000001

> <PUBCHEM_MMFF94_ENERGY>
12.4792

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.566

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18200590435732285179
20653091 64 17543369592586327123
21040471 1 18195249910055474697
21922407 69 17168437037867974770
23235685 24 18268438931691980340
23552423 10 18187650171721387122
23552449 1 18413101779605794947
23552449 11 17838897384414325283
24536 1 18268157465399922510
29004967 10 17704071836673669043
5084963 1 18190746319065634974

> <PUBCHEM_SHAPE_MULTIPOLES>
165.59
3.04
1.66
0.97
0.53
0.31
-0.02
-0.79
-0.22
-1.01
0.08
0.3
0.15
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.306

> <PUBCHEM_SHAPE_VOLUME>
104.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$