228604
 OpenBabel05082101313D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.0592   -1.3205    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    1.2370   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    0.8786   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    0.0511   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -0.1840    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    0.0851    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    0.2268    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -0.9740   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    1.6192    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    2.0392   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    0.5631   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    1.7864   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   -0.7935    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    0.9732    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    0.1181    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    1.0662    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    0.5075   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764   -0.6098    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -1.0232   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -1.8135   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
228604

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
10
6
4
2
8
5
9
15
3
11
7
17
12
16
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
19 0.15
2 0.14
20 0.15
3 0.06
4 -0.28
5 0.45
6 0.14
7 0.06
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00037CFC0000000A

>  <PUBCHEM_MMFF94_ENERGY>
12.4934

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334861619026788561
14390081 3 16343702140396444113
15310529 11 16081375154251363671
20711978 78 17488180383607785630
21040471 1 18412554210019970431
21922407 69 16056583353304772326
23235685 24 18272369780387580176
23552449 11 18188211017140508533
24536 1 18271527588661035669
29004967 10 18342739606865354248

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.58
1.2
0.98
0.77
0.06
0.02
0.1
1.22
-0.04
-0.16
-0.31
-0.01
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
292.876

>  <PUBCHEM_SHAPE_VOLUME>
100.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
