13401
  -OEChem-04242414113D

 15 15  0     0  0  0  0  0  0999 V2000
    0.1960    2.2104    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -1.4796    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.7812   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -1.4031    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430    1.0125   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325    0.9617   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -0.2700   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -0.2130   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    1.8772   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -0.3336   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -2.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    2.0896    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -1.4861    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13401

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.63
11 0.15
12 0.15
13 0.15
14 0.45
15 0.5
2 -0.65
3 -0.57
4 -0.62
5 0.4
6 0.08
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 10 anion
6 4 5 6 7 8 9 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>
0000345900000001

> <PUBCHEM_MMFF94_ENERGY>
26.8731

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339631356049500280
12524768 44 18342462516897356598
12897270 3 18410858776117221062
16945 1 18266459986966185061
18185500 45 18409449227727118719
21040471 1 18266458711255474561
23552423 10 18260552207927020150
241688 4 18338516339653160721
2748010 2 18411136905098156303
29004967 10 18336550515862732443
369184 2 18410290294071953019
5084963 1 17985821536630099026

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
3.18
1.82
0.58
0.59
0.33
0
-0.52
0
0.04
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.938

> <PUBCHEM_SHAPE_VOLUME>
101.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$