3541112
  -OEChem-06042102433D

 14 13  0     1  0  0  0  0  0999 V2000
   -1.2318   -1.0235   -0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -1.0055    0.7261 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2051    0.7002   -0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -0.1563    0.2515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0220    0.7686    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    0.6367    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    0.0797    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -0.7805    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    1.4477    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    1.3902   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    1.2306   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    1.3081    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -0.0426    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -0.4741   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3541112

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
2
6
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
14 0.4
2 -0.9
3 -0.9
4 0.28
5 -0.11
7 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0036087800000001

> <PUBCHEM_MMFF94_ENERGY>
7.4746

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 15913042157411341272
14390081 3 18411420647775862385
16714656 1 18130516274824136597
18185500 45 18411130359541616818
20096714 4 18409733984043051785
21040471 1 17917430874179596681
24536 1 17531234076185574201
29004967 10 17240489099756111745
5460574 1 10087641485690003609

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
3.14
1.03
0.79
0.44
0.11
-0.03
-0.46
-0.05
0.01
-0.05
-0.05
0.12
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.153

> <PUBCHEM_SHAPE_VOLUME>
80.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
