439251
  -OEChem-05102416303D

 22 21  0     1  0  0  0  0  0999 V2000
   -0.6069   -1.8753   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    0.3111    1.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    1.1230   -0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -0.2216    1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057    0.1104   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -0.4842   -0.6503 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2652   -0.1503    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    1.6217   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059   -0.5676   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094    0.1327    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.3961   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.2213    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    0.3438    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    2.1820    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    2.0289   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    1.8272   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -0.1373   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -1.6417   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -0.4446   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -2.2485   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    1.2826    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    1.5090    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439251

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
12
16
8
15
11
13
2
14
6
5
3
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
10 0.66
2 -0.68
20 0.4
21 0.4
22 0.5
3 -0.65
4 -0.57
6 0.34
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <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>
0006B3D300000001

> <PUBCHEM_MMFF94_ENERGY>
20.3772

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.662

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14250566308586003223
14128692 85 15791734079349306970
20653085 51 14548201842692707995
21040471 1 18341898484680625119
21922407 69 17753600549064072578
24536 1 18058456563235268223
29004967 10 18265076676831922726
5084963 1 18130522876325916839

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
2.99
1.34
1.33
0.45
0.29
0.32
-0.12
-0.75
0.02
-0.21
-0.48
-0.25
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
346.802

> <PUBCHEM_SHAPE_VOLUME>
111.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$