57256901
  -OEChem-04252400023D

 18 17  0     1  0  0  0  0  0999 V2000
   -1.4766   -0.3679   -1.1756 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -0.6663    0.6196 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -1.3461   -1.0081 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    1.3132   -0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    0.2814    0.4681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3914    0.0760    0.1110 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9408   -0.9583    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -0.9275    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    2.5956    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    0.5956    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    1.0129    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -1.7990    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -1.9354    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -0.6472    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -0.9822    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    3.3407   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    2.7460    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    2.7756   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57256901

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
43
39
10
37
8
36
23
46
38
24
41
44
29
28
16
48
21
13
34
4
27
31
32
45
22
17
6
33
5
42
50
35
26
9
15
25
49
19
30
11
18
47
7
3
40
20
14
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.34
2 -0.34
3 -0.34
4 -0.56
5 0.28
6 0.34
7 0.68
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0369ABC500000002

> <PUBCHEM_MMFF94_ENERGY>
13.9384

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
20711978 78 18266751357769234723
21040471 1 17257104086378189681
23552449 11 18190755304485508123
29004967 10 18410297990590200075
5943 1 15232945476585622869

> <PUBCHEM_SHAPE_MULTIPOLES>
157.53
2.26
2.02
0.97
1.13
0.62
0.16
0.02
-0.47
-1.44
0
0.26
-0.17
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
294.322

> <PUBCHEM_SHAPE_VOLUME>
99.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$