11732
 OpenBabel05082101303D

 18 17  0  0  1  0  0  0  0  0999 V2000
   -1.3217   -1.2725   -0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    0.0355   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -0.0439    0.3274 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5767   -1.1543    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    1.3399    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    1.0953   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    0.0155   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -0.0621    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2113    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -2.0984   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -1.0714   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    2.2143   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    1.3620   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.4475    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    0.9253    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    2.0614    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.1526   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -1.3369    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  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  1  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 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11732

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 4 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>
1

>  <PUBCHEM_CONFORMER_ID>
00002DD400000003

>  <PUBCHEM_MMFF94_ENERGY>
6.7352

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9510589200431000610
16714656 1 17905615397678946886
20096714 4 18337676321359565057
21040471 1 18337955588686207773
24536 1 18339066164112613608
29004967 10 18192438463355680242

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.24
1.55
0.64
0.19
0.07
0
0.05
0.01
-0.18
-0.01
-0.01
0.02
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
204.142

>  <PUBCHEM_SHAPE_VOLUME>
79.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
