7439
 OpenBabel05082101303D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.6499   -1.9505    0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.1114   -0.9002 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1712   -1.0688   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843    1.4402   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    0.0566    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627   -0.9469   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    1.4873   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    0.4156    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7229    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    0.5080    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.6700    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    0.0646   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -2.0115   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -1.1356   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    1.6022   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    2.2835   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    2.4801   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668   -1.7638    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -0.2872   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -0.7294    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    1.5467    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    0.0459    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.0045    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779    0.5976    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    1.2623    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7439

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 -0.3
17 0.15
2 0.14
24 0.15
25 0.15
3 0.06
4 0.14
5 -0.28
6 0.49
7 -0.29
8 -0.12
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00001D0F00000004

>  <PUBCHEM_MMFF94_ENERGY>
17.5468

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 13700878458012367644
12423570 1 12904112147212501500
13024252 1 14274017633159844460
13571099 52 16630241411698205585
14128692 85 15430619301752775864
15076042 46 17681254578263966168
16945 1 18338801117538771652
18185500 45 18041559264207702926
20653085 51 14764333977410108200
20653091 64 17679868390248219109
207724 885 18259990365911345034
21040471 1 18269855163098596597
21922407 69 17824545398627276905
23552423 10 17754750642701139325
29004967 10 14562529583025061436
369184 2 16701721826740663622
5084963 1 18341885281893115285
54338 74 18189598592303753743
68250623 7 17971495123521754692

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.56
1.58
1.23
0.56
0.29
-0.08
0.35
-1.4
-0.53
0.21
0.26
-0.24
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
444.774

>  <PUBCHEM_SHAPE_VOLUME>
128.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
