11568
  -OEChem-05092418383D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.3798    1.0586    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    1.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    0.3644   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -1.0304   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    2.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -1.6254    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -1.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -2.8283    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    0.5101    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    2.0370    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    0.4277    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11568

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.4
14 0.4
15 0.45
2 -0.9
3 0.1
4 -0.15
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 cation
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00002D3000000001

> <PUBCHEM_MMFF94_ENERGY>
28.1355

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18122630719179335726
18185500 45 17330274966009039691
20096714 4 18410856516737732299
21040471 1 18410573998126069280
23552423 10 18260550082282127590
241688 4 16826717289098578634
29004967 10 17974859362914997243

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
2.52
1.68
0.59
0.15
0.46
0
-1.03
0
-0.06
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.667

> <PUBCHEM_SHAPE_VOLUME>
88.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$