439939
  -OEChem-06042102413D

 18 17  0     1  0  0  0  0  0999 V2000
   -1.2697   -1.7864   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.5035    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -0.4271    0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046   -0.0702   -0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    1.2179   -0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    0.1683   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -0.5021    0.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3931   -0.5840    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    0.3034    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    0.1767   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    0.2542   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    1.1941    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -0.6427    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -1.5716   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -0.7025    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -2.2364    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    2.0324    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679    0.0721    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439939

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
25
10
16
20
8
4
6
12
19
18
23
17
15
13
14
22
21
9
7
5
11
24
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.66
16 0.4
17 0.5
18 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
7 0.34
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 9 anion
3 3 5 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006B68300000003

> <PUBCHEM_MMFF94_ENERGY>
5.8715

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.72

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16056878031063613834
12162725 195 18411702084224201524
12932764 1 18200041783956834362
14144814 61 18335421240385830288
14325111 11 18412546483257727795
14390081 3 18342457053730591608
21293036 1 16056875849151636058
23402539 116 18201427078524256477
3248919 1 18341898493423553318

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
5.7
1.25
0.73
1.98
0.07
0
-0.82
0.32
-0.38
0
-0.1
-0.08
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.548

> <PUBCHEM_SHAPE_VOLUME>
107.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
