4670858
  -OEChem-05062404343D

 13 12  0     0  0  0  0  0  0999 V2000
   -0.0429    1.3483   -0.1251 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.0013    0.0274    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -0.6535   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -0.7222   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    0.0741    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -1.6762    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -0.7003   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.1083    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.2250    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -1.7462    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -0.7735   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.3884   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    1.9137    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
4670858

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.42
12 0.57
13 0.57
2 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
0047458A00000001

> <PUBCHEM_MMFF94_ENERGY>
0.8123

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8790887380116874826
20096714 4 17400639823320402569
21015797 1 9870589119774686450
5943 1 13000675965574086674

> <PUBCHEM_SHAPE_MULTIPOLES>
76.45
1.45
1.19
0.64
0.02
0.37
0.02
-0.54
-0.09
-0.01
-0.08
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
125.052

> <PUBCHEM_SHAPE_VOLUME>
54.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$