10335
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.3608   -1.4491    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    0.7151   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -0.6795   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.6660    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    1.3879    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -1.4015   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -0.7287    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    1.5088    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -1.4216   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    1.4026   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    2.4751    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -2.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406    1.2896    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    2.5867   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415    1.2891   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -2.5064   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -1.1786    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911   -1.1785   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    1.1589    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131    1.1585   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    2.4880   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -0.8655    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10335

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.14
11 0.15
12 0.15
2 -0.14
22 0.45
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 0.08
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000285F00000001

>  <PUBCHEM_MMFF94_ENERGY>
26.1361

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18338236101764330901
12423570 1 11040330000055006211
12897270 3 18266739275672686389
13380535 21 18338813254979401285
16945 1 18194402427140302437
18185500 45 18120653535105646066
193761 8 18410855447269646663
19973954 147 18410856559660934061
21040471 1 18410856559682253920
21501502 16 18410573985162007145
23402655 69 18340751720787899663
23552423 10 18333452040693318910
241688 4 18335983077689644345
2748010 2 18410856555355378445
29004967 10 18118407473505360019
5084963 1 18272374208335332194
68250623 7 18410859853906287243

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.54
2
0.61
0.11
0
0
0.21
0
-0.18
0
-0.02
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.561

>  <PUBCHEM_SHAPE_VOLUME>
117.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
