7896
 OpenBabel05082101303D

 16 15  0  0  1  0  0  0  0  0999 V2000
    1.4698    0.6395   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -0.7360   -0.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    0.0874    0.3852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2649    0.7773    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    0.6434   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -1.4115    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    0.2612    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    0.3533    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    1.8450    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.1474    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    1.0729   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088   -1.8966    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -1.6755   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -1.8589    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    1.5936   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -1.0765    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7896

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
10
15
13
6
12
7
2
3
14
9
5
11
8
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
15 0.4
16 0.4
2 -0.68
3 0.28
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <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>
00001ED80000000F

>  <PUBCHEM_MMFF94_ENERGY>
9.4204

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11891337508633506145
18185500 45 18268424629413922451
20096714 4 17676212363735849244
21040471 1 18411411821738946659
24536 1 17967527943892853305
29004967 10 17606692313801685322
5943 1 8258188380510417328

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
1.94
1.25
0.86
0.41
0.33
0.01
0.16
-0.3
-0.14
0.01
-0.11
-0.17
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
195.869

>  <PUBCHEM_SHAPE_VOLUME>
73.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
