8858
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.8730    0.2323    1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    0.0413   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    0.7430   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.5791   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -1.4201    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    0.1927    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -0.3683   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    1.8007   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.6435   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    0.0466   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    0.4635    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -1.8086    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -2.0184   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -1.5957    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174    0.2468   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -0.3735   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623   -1.3972   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8858

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.28
3 -0.14
4 0.14
5 0.14
6 0.49
7 0.06
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000229A00000001

>  <PUBCHEM_MMFF94_ENERGY>
13.5932

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18272921726513502447
21040471 1 18262522606041884018
24536 1 17603867749902509796
29004967 10 18040443178364597664
5460574 1 9007063456639256340

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.24
1.07
0.96
0.49
0.36
0.02
-0.27
0.32
0.48
-0.03
-0.66
0.02
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
252.582

>  <PUBCHEM_SHAPE_VOLUME>
89.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
