NMPC 1424-p-Menth-1-en-9-al (520440)
  -OEChem-12162310433D

 27 27  0     1  0  0  0  0  0999 V2000
   -3.3955    1.4266   -0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -0.2605    0.2062 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5143   -1.3446   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    1.1344   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -0.4380   -0.2090 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9684   -1.1996    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.2241    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    1.2695   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -1.8249    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    0.6068    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.4062    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -0.3460    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -1.2816   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -2.3519   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    1.8890    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    1.3780   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -0.3182   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -1.8151   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.5999    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    2.2808   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -2.0811    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -2.5988   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -1.8744    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    0.5978    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -0.0405    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    1.4628    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -0.0763   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520440

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
3
1
5
4
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
11 0.14
20 0.15
24 0.06
4 0.14
5 0.06
6 0.14
7 -0.28
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0007F0F800000002

> <PUBCHEM_MMFF94_ENERGY>
11.6255

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411979191087433305
11132069 177 18410852157725741608
12251169 10 18335142007313489265
12382932 28 18412544301509274186
12932764 1 17560801099255433878
13380535 21 18339092518137651351
13380535 76 18412261714400063647
14144814 61 18410292493184782027
14325111 11 18411701032120588360
14897335 6 18412539886515021783
15775835 57 18408888425278418432
16945 1 18411142398382543692
19973954 147 18337394958236464509
20201158 50 18411136913645918710
21501502 16 18262242247403339989
23235685 24 18411975849840026416
23402539 116 18341884200321057717
23402655 69 18271232817220288773
23463225 33 18335137592366683738
23552423 10 18261395601901282407
2748010 2 18341342127454868222
3248919 1 17458347493356375786
3312278 4 18413111670984108016
5084963 1 18128261279364827234
528886 8 18411976953493530402
53812653 166 18343015597353502944
63268167 104 18341055124812698856
6333449 129 18412260653527083351

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.56
1.7
0.66
0.85
0.25
0
-1.09
-0.43
-0.78
0.07
-0.02
0.02
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.199

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
