NMPC 1656-β-Terpinene (66841)
  -OEChem-12162313053D

 26 26  0     0  0  0  0  0  0999 V2000
    0.6831   -0.2634    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    1.1371    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.3753   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    1.2186    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -1.2881    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -1.3471    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    0.0924    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    0.2223   -1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    0.3023    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    0.3011   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    1.8145    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    1.5265   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -1.4337   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    2.1984    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    1.1486    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -2.0090   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -1.6082    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -2.3396    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    1.3067   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.2296   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0382   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -0.0379    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    1.3942    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    0.0549    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    1.3036   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -0.5267   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  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 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66841

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 -0.3
18 0.15
2 0.14
25 0.15
26 0.15
3 0.14
4 0.14
5 0.28
6 -0.29
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 3 8 9 hydrophobe
6 1 2 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>
0001051900000001

> <PUBCHEM_MMFF94_ENERGY>
7.8383

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342170119876639770
11062470 55 17989479728022510729
11769659 78 14836118832292394013
12423570 1 12502734796191007618
12716758 59 18341337716533894082
12897270 3 18202003205047023015
12932764 1 17489316247701636982
15310529 11 16732990855087043233
15775835 57 17530973509288982932
16945 1 18411986857719756969
20201158 50 17989203754851329562
20645464 45 18060415837385218810
20645476 183 17749680674242399326
20653085 51 17167869625390772573
21040471 1 18338241453193153170
21293036 1 18410855481977512397
23235685 24 18409448064139056681
23402539 116 18058991939445908180
23402655 69 18123167049870202925
23552423 10 17898577741329108844
2748010 2 18124031492787793401
29004967 10 15985105193399660602
3248919 1 18260834778019982586
369184 2 18342170064005212994
5084963 1 18189899721061360314
8030462 33 18341620269631610206

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.62
1.29
1.03
0.06
0.13
0.19
-0.46
0.68
-0.42
-0.16
0.66
-0.12
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.803

> <PUBCHEM_SHAPE_VOLUME>
121.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
