54194818
  -OEChem-05032418033D

 15 14  0     1  0  0  0  0  0999 V2000
    1.8544   -0.5160    0.5998 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -0.6305    0.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.2752   -0.4913 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3206   -0.3438   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    1.6030    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -0.3879    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    0.4222   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    0.2936   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -1.3314   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    1.4602    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685    2.1055    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    2.2818   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -1.1582    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -0.4603   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    0.5838    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54194818

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.34
2 -0.56
3 0.28
4 0.34
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
033AF28200000002

> <PUBCHEM_MMFF94_ENERGY>
8.8689

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9655577391917189607
20096714 4 17768258164507535293
23552449 11 18268422606684578259
29004967 10 18342460356581495603
5460574 1 10735884954087474767
5943 1 11767588866407213084

> <PUBCHEM_SHAPE_MULTIPOLES>
110.33
2.37
1.21
0.76
0.78
0.67
0.04
-0.81
-0.18
-0.07
-0.09
-0.17
-0.04
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
192.792

> <PUBCHEM_SHAPE_VOLUME>
74.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$