54725425
  -OEChem-04262408113D

 18 17  0     0  0  0  0  0  0999 V2000
    1.3832   -0.6957    0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    1.3054   -0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -0.7884   -0.1417 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.0566    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   -0.1365   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    0.1122   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -0.7256   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -0.2460   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146    1.2313    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555   -0.6035    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    0.9786    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -1.1768   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    0.3998   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544    0.2936   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -1.7809   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    1.8521   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    1.5084    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690    1.5206    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  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  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54725425

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
15 0.15
2 -0.57
3 -0.85
4 0.28
6 0.71
7 -0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03430B3100000003

> <PUBCHEM_MMFF94_ENERGY>
20.2383

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339347634868236280
11062470 55 15140957357203804959
12932764 1 17203599380948323654
14325111 11 18341894069596636930
14390081 3 18273207586667588184
15310529 11 16153416238472065258
21293036 1 18186804711877697054
23552423 10 17970344806789521114
29004967 10 15357700751613835984
3248919 1 17530684294797048378
5084963 1 18130788988135966443
5460574 1 9871751307860258434

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
5.25
1.09
0.72
1.58
0.27
0.01
-0.49
-0.29
-0.57
-0.02
0.32
0
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
317.509

> <PUBCHEM_SHAPE_VOLUME>
103.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$