519709
 OpenBabel05082101313D

 18 17  0  0  1  0  0  0  0  0999 V2000
   -2.7156    0.8849    0.1403 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    0.6565    0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    0.3845   -1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -0.2101    0.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6271   -1.6300    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.2951   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    0.5322    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -0.9132   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -0.2031    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -1.6916   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -2.2950    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -2.0259    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    1.2074   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    0.8401    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -1.0607   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -1.5810    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -1.2304   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    1.9863    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519709

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
13
17
24
6
25
21
20
18
22
16
14
7
4
3
5
9
11
23
2
19
8
12
15
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
18 0.18
2 -0.43
3 -0.57
4 0.29
6 0.66
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0007EE1D0000000D

>  <PUBCHEM_MMFF94_ENERGY>
13.0418

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 8502653701187806937
12932741 1 17989212576613987172
16714656 1 17603866654712112621
18342897 137 18131074796487174847
20651381 17 16988276478547139649
21040471 1 18337964406691708473
23235687 12 18040990769847206300
23552423 10 18187929529263000338
29004967 10 18272086128099710600

>  <PUBCHEM_SHAPE_MULTIPOLES>
156.75
3.88
1.29
0.9
0.5
0.52
0.22
-0.13
-0.4
-0.46
-0.05
0.03
-0.11
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
277.694

>  <PUBCHEM_SHAPE_VOLUME>
104.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
