NMPC 194-2,6,6-Trimethyl-1-cyclohexene-1-actaldehyde (61124)
  -OEChem-10102317123D

 30 30  0     0  0  0  0  0  0999 V2000
    2.6441    0.0429   -1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.0893    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -0.5993   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    0.0604    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    0.7033   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.7977   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    1.3608    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -2.2126   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -1.6885    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -0.3497    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518    2.5215    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.5471   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.3633   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218   -0.4452   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    0.5699    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    1.0077   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    2.6313    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    2.1801   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -1.8277   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -2.7217   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -2.9827   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -2.1875    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -0.9212    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -2.4388    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -1.2886    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    0.3740    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    3.1646   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    2.2303    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    3.1199    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -1.2450    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61124

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
5
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.2
11 0.14
12 0.45
2 0.14
30 0.06
4 -0.28
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000EEC400000002

> <PUBCHEM_MMFF94_ENERGY>
18.9377

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18338505383471163341
12423570 1 11599733929629176067
12524768 44 18122895701434150465
13024252 1 16877955956998016394
13380535 239 17620466252360861270
161256 15 17976269258759691385
16945 1 18269822164880633637
193761 8 18051119599584515817
20511035 2 18263644142109109629
20645476 183 17822293440010798886
21040471 1 18194950851503746833
23552423 10 18045493364046210108
23559900 14 18057033624477339754
241688 4 17765430942176312001
2748010 2 18193544791260137133
353137 74 17833829374185820132
369184 2 11599998834511172006
4369600 1 18340756049133913864
5084963 1 17900530186333287706
528886 8 18200019647553004803
66348 1 18337665420690330797

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.08
2.46
1.09
0.99
0.63
0.11
0.03
-0.68
-0.31
0.15
0.07
-0.38
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.045

> <PUBCHEM_SHAPE_VOLUME>
142.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
