54675850
  -OEChem-06042102513D

 15 15  0     0  0  0  0  0  0999 V2000
    0.1702   -2.1288   -0.2318 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2554    0.9956   -0.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -0.3558    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    0.1845    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -1.0018   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    1.3966    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -0.9759   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    1.4224    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    0.2363    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    0.2270    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    2.3304    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109   -1.8863   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    2.3660    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869    0.2568    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359    1.0215   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54675850

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.83
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.5
2 -0.65
3 -0.57
4 0.09
5 -0.17
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0342498A00000001

> <PUBCHEM_MMFF94_ENERGY>
37.4104

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11204274150029831409
15310529 11 17313382374260401757
16945 1 18343021090600752569
18185500 45 18118962744046563476
20645464 45 17703217516413018544
21040471 1 18341613668198258945
23552423 10 18335705979274279462
241688 4 17112416615284387883
2748010 2 18411983559126851397
369184 2 17846768616015659152
5084963 1 18201726106647209624

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.21
1.69
0.73
0.67
0.41
0.01
-0.51
-0.08
-0.33
0.1
0.28
-0.06
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.66

> <PUBCHEM_SHAPE_VOLUME>
105

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
