54418487
  -OEChem-04262416393D

 12 11  0     0  0  0  0  0  0999 V2000
    2.7812   -0.9528    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    0.9760    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206    1.2587    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -1.2323    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -0.4617   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    0.3858   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -0.0540   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -1.5376   -0.0003 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    1.4609   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -0.6456    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186    0.6685    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  3  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  ISO  1   9   2
M  END
> <PUBCHEM_COMPOUND_CID>
54418487

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 7 anion
3 2 4 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033E5C3700000001

> <PUBCHEM_MMFF94_ENERGY>
13.5684

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17458337520410536003
14325111 11 18410574002368250082
14390081 3 18412823620396889625
19973954 147 18410294734999877057
21040471 1 18338517568293271430
23552423 10 18261111889294193678
29004967 10 16702306753999631538
3248919 1 18411691106150447991
5460574 1 9223237346680386243

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
4.36
1.14
0.56
0.06
0.01
0
0.04
0
-0.01
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.217

> <PUBCHEM_SHAPE_VOLUME>
85.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$