61936
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2551    0.6760   -0.1818 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    1.2739    0.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -1.0258   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -0.8452    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    0.1211   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.2000    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -1.1434   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.9445    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -1.6984    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.7882    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -0.6600   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -0.8787    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    0.7191    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    0.3479   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  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
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61936

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
14 0.18
2 -0.57
3 0.06
4 0.23
5 0.45
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000F1F00000000A

>  <PUBCHEM_MMFF94_ENERGY>
8.4943

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295296031924908954
16714656 1 18408606933174592716
20096714 4 18411136973981163179
21040471 1 18410293584027399263
24536 1 17606108739336180551
29004967 10 18411987970274691626
5460574 1 9223232944360084815

>  <PUBCHEM_SHAPE_MULTIPOLES>
121.46
3.09
1.21
0.66
0.11
0.04
-0.01
0.37
-0.01
-0.24
0.01
-0.08
-0.04
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
206.723

>  <PUBCHEM_SHAPE_VOLUME>
82.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
