7284
 OpenBabel05082101303D

 16 15  0  0  1  0  0  0  0  0999 V2000
    1.8856    0.6473   -0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.5407    0.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4338    0.0102    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -1.5044   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    0.8400   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    0.5476    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -1.0739    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -0.8118    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    0.6458    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -1.0068   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -2.2925   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.9940   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    0.2355   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    1.6763   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    1.2612   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    1.2765    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7284

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
8
6
7
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
16 0.06
2 0.06
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
1 5 hydrophobe

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001C7400000002

>  <PUBCHEM_MMFF94_ENERGY>
3.9612

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18193567889209055119
20096714 4 18186796984936242784
21040471 1 18412536630618568640
24536 1 18195801878125757897
29004967 10 17910115702966350027
5943 1 12092490905966726699

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.13
1.27
0.92
0.25
0.43
0.01
-0.82
-0.32
-0.22
-0.24
0.12
0.01
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
207.626

>  <PUBCHEM_SHAPE_VOLUME>
77.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
