45479615
  -OEChem-10211914483D

 16 15  0     1  0  0  0  0  0999 V2000
    2.3545   -0.9484    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.7971   -1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -0.8954    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    0.6328   -0.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.9123    0.2207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    0.0453   -0.7092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    0.6296    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4658   -0.4427   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.1363    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    0.4151    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    1.2039   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    1.9439    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    2.6501    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.6770   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -0.4500   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -1.6266    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45479615

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
7
8
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
11 0.37
12 0.36
13 0.36
14 0.37
15 0.37
16 0.5
2 -0.57
3 -0.57
4 -0.73
5 -0.99
6 -0.8
7 0.63
8 0.66
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02B5F6BF00000001

> <PUBCHEM_MMFF94_ENERGY>
11.9099

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.743

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18260551172976753023
20711985 344 17836943199985074308
21922407 69 16916515868528386875
23552449 11 18341325660549923873
24536 1 17988374740190061203
29004967 10 18273219664194719690

> <PUBCHEM_SHAPE_MULTIPOLES>
152.66
3.38
1.27
0.98
1.51
0.55
0.08
-0.76
0.1
-0.69
-0.09
-0.01
-0.28
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
291.154

> <PUBCHEM_SHAPE_VOLUME>
93.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$