5364920
 OpenBabel05082101313D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.8273    0.3384    0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.6566    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    0.2333   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -0.5283    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -0.1451    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405   -0.5549   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    1.1434    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    1.4051   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.2323   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -1.0215   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -1.2713    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712   -0.1942    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -0.1530    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699   -0.5332   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -1.5675    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    0.0377   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  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  6  1  0  0  0  0
  5 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>
5364920

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
7
2
11
12
8
10
9
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
13 0.15
16 0.4
2 0.14
3 -0.29
5 -0.29
6 0.42
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0051DCB800000003

>  <PUBCHEM_MMFF94_ENERGY>
-0.6161

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 10952053350907903946
16714656 1 13767925723633716403
29004967 10 17095240332598598320
5460574 1 9295294940723575956

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
4.24
0.81
0.68
0.37
0.01
-0.03
0.28
0.38
-0.18
0
-0.01
0
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
204.147

>  <PUBCHEM_SHAPE_VOLUME>
78.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
