NMPC 416-4-hydroxy-4-methyl-2-pentanone (31256)
  -OEChem-11112300373D

 20 19  0     0  0  0  0  0  0999 V2000
   -1.2761    1.1447   -0.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    1.2278   -0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -0.0654    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -0.7649   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -0.9572   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    0.2519    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675   -0.0003   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.8365    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -1.7371    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.9451   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -1.9174    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -0.4676   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -1.1526   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.6496    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    0.9789    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    0.7085    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    1.5721   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.1857    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -1.4298   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -1.4909    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  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
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31256

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
17 0.4
2 -0.57
3 0.28
4 0.06
7 0.45
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
3 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00007A1800000001

> <PUBCHEM_MMFF94_ENERGY>
13.0626

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15984821596788486771
12932741 1 16515972565727199662
21040471 1 16699798660549621513
23552423 10 18259702324014262334
24536 1 17561090176371614382
29004967 10 18042690692011820643
369184 2 18411696577944129379
5084963 1 18342737429322261914

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.32
1.17
0.98
1.25
0.05
0.28
-0.79
0.12
-0.05
-0.1
-0.39
0.23
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.324

> <PUBCHEM_SHAPE_VOLUME>
98.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
