1066
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.5853   -2.7714    0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    1.5040    1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -1.3244   -0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.6642   -0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    1.5826    0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -0.6675   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    0.7091   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -1.1806   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479   -0.3137   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    1.0470   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -1.5757   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    1.3263    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -2.2491   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -0.6908   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    1.7652   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -3.3763    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9200    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1066

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.16
11 0.63
12 0.63
13 0.15
14 0.15
15 0.15
16 0.5
17 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.62
6 0.09
7 0.4
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 1 3 11 anion
3 2 4 12 anion
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000042A00000002

>  <PUBCHEM_MMFF94_ENERGY>
41.0007

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.715

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13295393683857997173
12524768 44 17695346971484179991
14128692 85 18199190598442184471
161256 15 18411419484176893533
16945 1 18191595150806221087
18185500 45 17904770981159479383
193761 8 18410573955519268239
20511035 2 18270111297815863509
20871998 184 17262158541462593900
21040471 1 18122624113345619596
23419403 2 15536337276444985487
23552423 10 18408324358955227671
241688 4 17688306785540756667
2748010 2 18337675325180392575
5084963 1 17913504694118852245
66348 1 18051130293989746871

>  <PUBCHEM_SHAPE_MULTIPOLES>
218.5
3
2.46
0.79
1.15
0.93
0.08
-0.6
-0.18
-1.03
0.2
-0.34
-0.19
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.726

>  <PUBCHEM_SHAPE_VOLUME>
120.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
