10214393
  -OEChem-04242409523D

 15 15  0     0  0  0  0  0  0999 V2000
    0.4080    2.2999    0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -2.3017    0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.0133    0.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    1.1368    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -1.1184    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.0549    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355    0.7163   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -0.6167   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -0.0330   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -0.0150   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.9658    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.8105    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.3920   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -1.2432   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    0.0010   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  3  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10214393

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.18
13 0.15
14 0.15
15 0.18
2 -0.57
3 -0.42
4 0.62
5 0.62
6 0.5
7 -0.14
8 -0.14
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
5 3 4 5 7 8 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>
009BDBF900000001

> <PUBCHEM_MMFF94_ENERGY>
6.4257

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409162247092802279
14128692 85 17775563160911758823
16945 1 18261685787229833954
18185500 45 18271249304971730363
20871998 184 16537645756476583291
21040471 1 18193282025034308800
2748010 2 17980217592573244716
29004967 10 18337400365336507314

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
3.49
1.79
0.85
2.65
0
0
-0.02
1.21
-0.83
-0.16
0.3
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.58

> <PUBCHEM_SHAPE_VOLUME>
108

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
