527108
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.9499    1.8192   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -0.6461    0.7611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6194   -0.5647   -0.3711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6108   -1.8128   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -0.1128    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -1.4466   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -0.5361    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    0.4445   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    0.8318   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    1.8319    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    0.1917   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -1.0101    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.9590   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -2.2806   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -2.6159    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -0.5483    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.9589    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -2.3853   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -0.9895   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    0.1187    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.5420    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    0.9291   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    1.8555    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    2.2653    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    2.5073   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479    1.0057   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -0.7899   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
527108

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 -0.3
2 0.14
22 0.06
26 0.15
27 0.15
3 0.06
8 -0.28
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00080B040000000B

>  <PUBCHEM_MMFF94_ENERGY>
28.4164

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16113720913771897747
13024252 1 16520746804223745044
15557651 10 17099219353420653751
15775835 57 17530966839173156053
16945 1 18335981982531083922
19837323 101 18199489768721331129
20653085 51 18192737711128737796
21922407 69 17679004131201656842
241688 4 17402334767533420899
5084963 1 18059294262304831727
528886 8 18050582737098933150

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.73
1.82
1.4
0.58
0.27
-0.24
0.88
0.6
-0.14
0.24
-0.07
-0.08
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.31

>  <PUBCHEM_SHAPE_VOLUME>
129.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
