76887
  -OEChem-10101916083D

 18 18  0     0  0  0  0  0  0999 V2000
    2.0628    0.1016   -0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    0.1822   -1.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    2.0071    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.1208    0.4192 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -1.4590    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    0.1911    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -1.2988   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    0.7861    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -0.3894    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -2.1619   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -1.7739    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    1.2805    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.2113    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -1.8881   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957   -1.5656   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -0.1331    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -1.4781    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -0.0621   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76887

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
7
6
1
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
18 0.4
2 -0.68
3 -0.57
4 -0.66
5 0.3
6 0.3
7 0.28
8 0.78
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00012C5700000002

> <PUBCHEM_MMFF94_ENERGY>
11.4295

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18335413621340797951
14128692 85 17775565346823447551
18185500 45 18199755756061705787
20653085 51 14419572094820580502
21040471 1 17978518851160769984
29004967 10 18410300176775909498
5084963 1 17749682903340546811

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
3.02
1.52
0.89
1.37
0.35
0.07
-0.41
0.69
-0.8
-0.05
0.43
-0.03
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
320.511

> <PUBCHEM_SHAPE_VOLUME>
98.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$