980
  -OEChem-04262420463D

 15 15  0     0  0  0  0  0  0999 V2000
    3.4465   -0.0002    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    1.0973    0.0007 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7318   -1.0979   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    0.0000    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7044    0.0007   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.2084   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -1.2076   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -0.0003    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    1.2079   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -1.2082    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    2.1685   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.1675    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    2.1554   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -2.1524    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    0.9200    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
980

> <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 0.15
14 0.15
15 0.45
2 -0.52
3 -0.52
4 0.91
5 0.13
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
6 5 6 7 8 9 10 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>
4

> <PUBCHEM_CONFORMER_ID>
000003D400000001

> <PUBCHEM_MMFF94_ENERGY>
27.4329

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127065317538274
12032990 46 18411990160808421158
12897270 3 18411135822729474381
14325111 11 18410856581341576804
16945 1 18410573985278045188
193761 8 17545882625116235042
21040471 1 18338517572451121156
23235685 24 18410288108144563392
23402655 69 18268695127287999701
23552423 10 18261396624071902311
2748010 2 18122345950015417620
29004967 10 18408889520537199122
5084963 1 18271247230428517593
528886 8 18411131407524199641

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
4.08
1.43
0.58
0.38
0
0
0
0
0.14
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
384.783

> <PUBCHEM_SHAPE_VOLUME>
104.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$