15655
  -OEChem-06042102343D

 12 12  0     0  0  0  0  0  0999 V2000
   -1.8426    0.8349   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.2868   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    0.5928    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -0.0322   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -0.0322    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394   -0.0766    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    1.6796    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    0.6288   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.9782   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -0.9781    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.6288    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    0.4079   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15655

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.1
11 0.1
12 0.5
2 -0.57
3 -0.1
4 -0.2
5 -0.2
6 0.72
7 0.1
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00003D2700000001

> <PUBCHEM_MMFF94_ENERGY>
9.6415

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.279

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294751777679316482
16714656 1 18263094248618930396
20096714 4 18040442091722086500
21040471 1 18338798901288232421
24536 1 17846221089337380896
29004967 10 16917076563761166542
5943 1 15461600975444026662

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.27
0.96
0.79
0.11
0.16
0
-0.14
0
0.37
0
-0.35
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
215.57

> <PUBCHEM_SHAPE_VOLUME>
69.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
