78956
  -OEChem-04232411053D

 16 15  0     1  0  0  0  0  0999 V2000
    0.2674   -1.1369   -1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -0.6853    1.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    1.3538    0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.1344   -0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -0.7589   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -0.6706    0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    0.0996   -0.6013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5071    0.3058    0.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9524    0.1710   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    0.1871    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    0.8742   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    1.2793    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -1.8528   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -1.5583    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    1.3682    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    1.0451   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78956

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
12
7
4
8
10
16
14
5
15
13
3
9
11
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.66
13 0.4
14 0.4
15 0.5
16 0.5
2 -0.68
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 0.34
8 0.34
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 5 9 anion
3 4 6 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001346C00000002

> <PUBCHEM_MMFF94_ENERGY>
5.472

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.886

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18186800245085225019
12897270 3 18131069311961409805
12932764 1 18408045108418219786
14390081 3 18114173116893543893
15310529 11 18411697724737281652
19973954 147 18408042909384908548
21040471 1 17095244700363963280
23211744 41 18407759248411697273
23235685 24 16988852708513066340
29004967 10 17988934352959116195
369184 2 18409731772271940505
5084963 1 18260274048475060484

> <PUBCHEM_SHAPE_MULTIPOLES>
170.58
3.73
1.08
1.06
0.01
0.06
0.14
0.25
-0.05
0.29
-0.14
-0.29
-0.12
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.071

> <PUBCHEM_SHAPE_VOLUME>
101.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$