NMPC 179-2,4-dimethylbenzaldehyde (61814)
  -OEChem-10102317083D

 20 20  0     0  0  0  0  0  0999 V2000
   -3.0624   -1.0233   -0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    1.0599    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -0.2068   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -0.1265    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.0197   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -1.3932    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -1.3531    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    2.3872   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -0.2503   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -0.1136    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    1.9419   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -2.3550    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -2.2884    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    3.2026   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    2.4219   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    2.5923    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    0.5703   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -0.1721    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -1.1831   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.7774    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 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
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61814

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.42
11 0.15
12 0.15
13 0.15
2 -0.14
20 0.06
3 -0.14
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F17600000001

> <PUBCHEM_MMFF94_ENERGY>
26.7009

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340195358306845346
11206711 2 18336268946539341732
12032990 46 18338243755211617490
12423570 1 10206832007932256360
12897270 3 18410572859880653670
14128692 85 18129096891333362575
16945 1 18409172108042431554
18185500 45 18340205288350471631
193761 8 17905890271048323898
21040471 1 17905890627546284320
21501502 16 18120937205106050578
23402655 69 18194946480161223381
23552423 10 18044664092035128370
241688 4 18411418435951802441
2748010 2 18050291667402653526
29004967 10 18335988639777761667
5084963 1 18201722834072027818
528886 8 18411695478685741755
68250623 7 18048599218302026746

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.86
1.89
0.62
0.71
0.85
0.01
-0.99
-0.22
-0.65
-0.01
0
0
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.644

> <PUBCHEM_SHAPE_VOLUME>
115.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
