NMPC 187-2,5-Dimethyl-4-hydroxy-3(2H)- furanone (19309)
  -OEChem-10102317103D

 17 17  0     1  0  0  0  0  0999 V2000
    0.0407    1.4669    0.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -1.7964   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.7604    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.6481    0.4034 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7097   -0.7439    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    0.5919    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -0.7049   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    1.0660   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    1.2325   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    0.7400    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    0.9740   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    2.1162   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    0.4504   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    1.7823    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    0.4935   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580    1.9354   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.5725   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19309

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.36
17 0.45
2 -0.53
3 -0.57
4 0.34
5 0.49
6 -0.06
7 0.09
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
7

> <PUBCHEM_CONFORMER_ID>
00004B6D00000001

> <PUBCHEM_MMFF94_ENERGY>
9.7485

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9259956795936904944
16945 1 18339637944735196785
18185500 45 18410851032143532178
21040471 1 18411975841086691529
23552423 10 18334295379213061294
241688 4 16610267408632421803
2748010 2 18411700984591202550
29004967 10 17760933943903060993
5084963 1 17913479139189918305

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.7
1.87
0.67
0.21
0.58
-0.02
-0.84
-0.37
0.11
-0.07
-0.11
-0.07
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
343.216

> <PUBCHEM_SHAPE_VOLUME>
98.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
