9562060
  -OEChem-04192407203D

 15 14  0     0  0  0  0  0  0999 V2000
   -3.5233    0.2029    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    0.0652    1.1036 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.0172   -1.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -0.2234   -0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    1.5905   -0.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -0.6651    0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.6914    0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -0.1769    0.0136 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0195    0.2137   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -1.6813    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -1.9495   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -2.0738    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915   -2.1901   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    2.2471   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    2.0025   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
9562060

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
12
7
15
13
3
10
8
5
4
6
9
14
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.16
10 0.37
14 0.4
15 0.4
2 -0.52
3 -0.52
4 -0.25
5 -0.85
6 -0.5
8 1.09
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 5 donor
4 4 5 6 9 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0091E7CC00000001

> <PUBCHEM_MMFF94_ENERGY>
32.8622

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.385

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341884251264481746
11062470 55 16774076271891196329
12932741 1 17704077325731466078
12932764 1 17530677732065810630
14325111 11 18410856521422933795
14390081 3 18060696174016195945
15310529 11 16588022402974991861
21040471 1 18338517430516779311
23552423 10 17898855917976651589
29004967 10 17489871561477493122
5460574 1 9295285041071884997

> <PUBCHEM_SHAPE_MULTIPOLES>
163.28
4.66
1.23
0.75
0.31
0.13
0.01
-0.07
0.04
0.6
-0.01
-0.58
0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
310.299

> <PUBCHEM_SHAPE_VOLUME>
101.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$