1054
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.3272    0.8714   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    2.7884    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -0.5075   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -2.0568    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    0.7303   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -0.0577    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.1264   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    2.2211    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    0.5347   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -1.4341    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -1.9579    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    2.5701   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    2.5688    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    1.1417    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    1.1414   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -2.1284    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -1.7016    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   -3.0448    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -1.7026   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    0.3099   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    3.7546    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178   -0.0833   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1054

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.42
11 0.16
12 0.14
17 0.15
2 -0.68
21 0.45
22 0.4
23 0.4
3 -0.68
4 -0.62
5 -0.14
6 -0.14
7 0.08
8 0.17
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
6 4 5 6 7 8 11 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>
3

>  <PUBCHEM_CONFORMER_ID>
0000041E00000005

>  <PUBCHEM_MMFF94_ENERGY>
38.3861

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18194401314823128117
10967382 1 18410575136202692964
11206711 2 17976825285294468638
12032990 46 18338522928249478699
13380535 76 18049434043927140787
161256 15 18340767031623655180
16945 1 18338517567971485573
193761 8 18050286169633777894
20871998 184 17840578202511627046
21040471 1 17689998259526201093
2334 1 18338797814571939681
23552423 10 18189622635335510887
23559900 14 18125740109001047780
241688 4 18194966231792255024
2748010 2 18266733593410004172
5084963 1 17986386689933606090
53812653 166 18270116958329545664
63268167 104 18411702084424473321
7364860 26 18341613779804053124

>  <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.6
2.64
0.58
1.2
1.56
0
-1.64
0
-0.67
0
0
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.361

>  <PUBCHEM_SHAPE_VOLUME>
126.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
