NMPC 177-2,4-Dimethyl-1,3-dioxane (13009)
  -OEChem-10102317073D

 20 20  0     1  0  0  0  0  0999 V2000
    0.0592   -1.0190    0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    0.9539    0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -0.2887   -0.3417 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1534    1.1309    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.7850   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -0.3513   -0.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4487   -1.0321    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176   -1.1787    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.2593   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    1.7340   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    1.0783    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    2.7507    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    1.9624   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.2828   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -2.0486   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -0.5187   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -1.1321    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -2.1937   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -1.2638    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -0.7120   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  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>
13009

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
6
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.28
5 0.28
6 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000032D100000001

> <PUBCHEM_MMFF94_ENERGY>
10.8375

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.258

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340753893345194202
16714656 1 18123193402855327732
18185500 45 18336547131497152714
21040471 1 17690564087307956484
23552423 10 18260271828330331438
23552449 1 18267862787830984844
241688 4 18409166588809126320
29004967 10 18191586556502769859

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.83
1.74
0.65
0.09
0.56
0.02
-1.46
-0.2
-0.05
-0.05
-0.01
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
292.01

> <PUBCHEM_SHAPE_VOLUME>
93.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
