58922268
  -OEChem-04192417193D

 16 16  0     0  0  0  0  0  0999 V2000
    2.7943    0.5025   -0.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    0.3481    0.0439 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1026    0.0999    0.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -0.5142   -0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -0.2922   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.3754   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.0104   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -1.1559    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    1.2300    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553    0.1468    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -2.3950   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    1.8706   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -2.0188    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    2.2565    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -1.4581   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745    0.4128    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
58922268

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.02
10 -0.17
11 0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
2 -0.83
3 -0.4
4 -0.52
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 6 7 8 9 10 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>
0383151C00000001

> <PUBCHEM_MMFF94_ENERGY>
30.3294

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17561365080016765545
12932764 1 13840539726732719680
13024252 1 15502374530362038515
14325111 11 18410856512532364340
16945 1 18410301302226003061
20645464 45 18131636689999596550
20871998 184 18129667533462779295
21040471 1 18338798918763474727
21293036 1 18411130342820625325
23235685 24 18411696569660084845
23402539 116 18271795813763910709
23402655 69 18195509417440869285
23552423 10 18044375165068346836
2748010 2 18123466348169426317
369184 2 16370723742360649480
6333449 129 18271803557473933007

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
5.01
1.29
0.59
4.14
0.12
0
-0.62
-0.23
-0.46
0.01
-0.02
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
376.307

> <PUBCHEM_SHAPE_VOLUME>
106.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$