61929
  -OEChem-10101914343D

 15 14  0     0  0  0  0  0  0999 V2000
    2.9981   -0.2439    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    0.2305    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291    0.3729   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -0.3893   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    0.5411   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -0.5114    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -1.0415   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -1.0452    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    0.9756   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    1.1795    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    1.1759   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -1.1511   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -1.1434    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.3737    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -0.4142    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61929

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
16
17
22
4
20
25
11
5
18
8
14
15
19
6
10
9
7
21
12
23
13
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 0.4
15 0.4
2 -0.68
3 -0.9
4 0.27
5 0.28
6 0.55
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor

> <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>
0000F1E900000001

> <PUBCHEM_MMFF94_ENERGY>
0.2673

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.481

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18272366486168886729
16714656 1 18410011048246475119
29004967 10 13686304603390713934
5460574 1 9223234043850535622

> <PUBCHEM_SHAPE_MULTIPOLES>
106.76
4.43
0.74
0.57
0.27
0.01
0
-0.07
0.01
-0.03
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
180.925

> <PUBCHEM_SHAPE_VOLUME>
71.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$