643790
 OpenBabel05082101313D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.7981   -0.6678   -0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -1.3667    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    1.1724   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    0.9776   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    0.1603    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.2758    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    2.1155   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    1.7792   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    0.6901    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -0.4329    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -0.2074    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -0.4581   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -1.1987   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -1.8039   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643790

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
13 0.4
14 0.4
2 -0.68
3 -0.29
4 -0.29
5 0.42
6 0.42
7 0.15
8 0.15

>  <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>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009D2CE0000000A

>  <PUBCHEM_MMFF94_ENERGY>
11.6323

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.311

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9655568604398401104
16714656 1 17401785020520619998
18185500 45 18341611537936762639
20096714 4 18266186208454908752
21040471 1 17905329876674309708
24536 1 17603597312965479968
29004967 10 18187374241488991809
5943 1 14545024318354974952

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.08
1.33
0.69
0.21
0.03
0.03
0.42
-0.02
-0.16
-0.08
0.1
-0.02
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
200.086

>  <PUBCHEM_SHAPE_VOLUME>
71.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
