11552
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.1229    0.3951   -0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    0.0119    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -0.4586    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -0.8910   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    1.4540   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -0.5114   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -0.0222    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    0.2037    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -1.4621    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.8392   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -0.5942   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -1.9344   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    2.1140    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    1.5430   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    1.8268   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -1.4306   -0.7544 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  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  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>
11552

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
16 0.06
3 0.06
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00002D2000000002

>  <PUBCHEM_MMFF94_ENERGY>
4.2906

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 12396596155696685974
20096714 4 18114172068847410849
21040471 1 17095237033968737107
24536 1 18343299309812865987
29004967 10 18343588421294338770
5943 1 16161860230317869106

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.33
1.21
0.89
0.87
0.33
-0.1
-0.03
0.54
-0.49
0.14
-0.04
-0.12
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
206.454

>  <PUBCHEM_SHAPE_VOLUME>
77.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
