19463
  -OEChem-04192423593D

 17 16  0     0  0  0  0  0  0999 V2000
    0.0001   -1.3224    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0281   -0.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    0.6423    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027    0.6422    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    0.0049   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.0049   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    1.7083    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.5729    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    0.5729    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    1.7082    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -1.0472    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.0634   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.5285    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    0.0634   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -1.0472    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    0.5285    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.8260   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19463

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.3
17 0.4
2 -0.64
3 0.27
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00004C0700000001

> <PUBCHEM_MMFF94_ENERGY>
-4.4251

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18260832613335379516
20096714 4 18411418423061638480
21040471 1 18408038532944518026
29004967 10 10519985988802121389
5460574 1 8070029964892649700

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
3.32
0.96
0.66
0
0.19
0
-0.16
-0.49
0
0.12
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
191.375

> <PUBCHEM_SHAPE_VOLUME>
77.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$