10873
  -OEChem-10261501463D

 22 22  0     0  0  0  0  0  0999 V2000
    1.8980    0.0000   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    0.0001    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    0.0004    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617    1.2080    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -1.2079    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.0001    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    1.2079   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -1.2081   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -0.0002   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -0.0003   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.8844    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -0.8832    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    0.8922    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.8915    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    2.1559    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -2.1556    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.1483   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827   -2.1487   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105   -0.0001   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -0.8801   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    0.8792   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487   -0.0004   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 22  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>
10873

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
22 0.15
3 0.42
4 -0.15
5 -0.15
6 0.28
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 4 5 7 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
00002A7900000001

> <PUBCHEM_MMFF94_ENERGY>
20.1232

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412819200838404651
12897270 3 18412541024528367922
12932764 1 18410852166199463050
13024252 1 17458065975909903779
14325111 11 18335979783665902050
14993402 34 18040710372764810493
15775835 57 17749106651799660748
20201158 50 17775287153423342742
20279233 1 17704067400457670906
20645476 183 17967247615667584075
21061003 4 16845297171644745714
23552423 10 18116704299997670641
23559900 14 18272927199172009338
2748010 2 17977645826370344603
3248919 1 17385439925733603546
528716 315 18334861640285451070

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.19
1.21
0.87
6.55
0
0
0
2.02
-1.02
0.02
0.36
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.584

> <PUBCHEM_SHAPE_VOLUME>
119

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
