5460177
  -OEChem-04202412003D

 16 15  0     1  0  0  0  0  0999 V2000
    0.8774    1.6427   -0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -0.8460   -0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -1.3915    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -0.2570   -0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.6337    0.5072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9752   -0.2195    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.1714    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    0.6090    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    1.1177    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    0.3984    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -1.0035    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    1.3336   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515    1.1273    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    2.3320   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -0.1435   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -0.8463    0.5261 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  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5460177

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
14 0.4
15 0.4
16 0.4
2 -0.68
3 -0.57
4 -0.68
5 0.34
6 0.28
7 0.45
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
005350D100000002

> <PUBCHEM_MMFF94_ENERGY>
3.0606

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18335704879920582376
20096714 4 18261108633766979729
21040471 1 18339919445376125353
23552423 10 18263077880562011579
24536 1 18193262216376036368
29004967 10 18333452023587160160
5084963 1 18343018891566947665
5460574 1 8502373351513607217

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
3.26
1.25
0.73
1.18
0.16
-0.02
-0.48
0.28
-0.22
0.16
-0.24
0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
261.152

> <PUBCHEM_SHAPE_VOLUME>
88.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$