10687
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.3588   -0.8842    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368   -0.7640   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    0.0097   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -0.1456   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -2.2566    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483   -0.6276    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    2.0201    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    2.0197    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -2.6073   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -2.7464   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -2.6069    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -1.2426   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -1.2469    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    0.1200    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    1.7418    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    3.1040    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -0.2839    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10687

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.15
17 0.15
18 0.15
19 0.45
2 -0.14
3 -0.14
4 0.08
5 -0.15
6 0.14
7 0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 3 4 5 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
000029BF00000001

>  <PUBCHEM_MMFF94_ENERGY>
23.1761

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12146104785254575180
16945 1 18122343750849958053
18185500 45 18266739073893612879
193761 8 17762337315682038722
21040471 1 18050286174086844837
23552423 10 17901679167563482974
241688 4 18338798918373279841
2748010 2 18410007728094642365
29004967 10 18263083373883088729
5084963 1 18202563973130723179

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
2.49
2.22
0.61
0.66
0.25
0
0.23
0
-0.27
0
0.02
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
371.549

>  <PUBCHEM_SHAPE_VOLUME>
104.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
