579675
  -OEChem-10241502233D

 20 20  0     0  0  0  0  0  0999 V2000
   -0.6309    0.9963    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -0.3001   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028   -1.2101   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    0.0514    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    0.3308    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -1.0286    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -2.4965   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    0.4971   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    1.1618   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    1.9979    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   -1.7923    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -2.5865    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -3.3424   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -2.5864   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    1.8029    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    1.8005   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    0.5433    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    2.4658    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    2.4666   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    2.1260   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
579675

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.06
11 0.15
2 -0.57
3 -0.18
4 0.05
5 -0.04
6 -0.15
7 0.18
8 0.59
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 3 4 5 6 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>
2

> <PUBCHEM_CONFORMER_ID>
0008D85B00000001

> <PUBCHEM_MMFF94_ENERGY>
8.863

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410853222503052279
13380535 76 18336542733804290435
14325111 11 18411136969617831973
16945 1 18338797801823992967
20871998 184 17766851897667717214
21040471 1 18338517563787359520
23552423 10 18335700584985155798
241688 4 17330274970193153114
2748010 2 18337676428675556405
369184 2 18270682107174217088
5084963 1 18130507521517127218
528862 383 18191017902806750019

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.56
2.21
0.6
0.47
0.82
0
-1.91
0
-0.5
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.783

> <PUBCHEM_SHAPE_VOLUME>
114.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
