13329881
  -OEChem-10091910533D

 16 16  0     1  0  0  0  0  0999 V2000
   -2.0982   -0.2145    0.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    1.9977   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -1.1013   -0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.1652   -0.3245 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0869    0.8410    0.3717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1048   -1.4885   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    0.1308    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    0.0744   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    1.1530    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -1.9437    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -2.2081   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    0.7257    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -0.1287    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -1.8298    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    0.6721    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308    2.6024    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13329881

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
14 0.36
15 0.4
16 0.4
2 -0.68
3 -0.9
4 0.28
5 0.28
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00CB65D900000002

> <PUBCHEM_MMFF94_ENERGY>
10.7316

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13537619913503699258
16714656 1 18412266133952825830
20096714 4 17977947113514304897
21040471 1 17837208547174920193
29004967 10 18334861605967917459
5943 1 13087869608573700816

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
1.74
1.66
0.7
0.57
0.16
-0.02
0.02
-0.24
-0.35
0.28
-0.04
0.05
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
248.244

> <PUBCHEM_SHAPE_VOLUME>
79.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$