NMPC 725-carvacrol (10364)
  -OEChem-12012308523D

 25 25  0     0  0  0  0  0  0999 V2000
   -1.9010    2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -0.3022    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.3232    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.3674    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.3674   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.3639   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    0.8543   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -1.5616   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -0.4045    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -1.3369    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.4325    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.2809    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.1111    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.1111   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.2808   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    1.4326   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    1.8317    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -2.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -2.5190   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    0.0833    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    0.0842   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -1.4336    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    1.8813   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  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  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10364

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
11 0.14
19 0.15
2 0.14
20 0.15
21 0.15
25 0.45
3 -0.14
6 -0.15
7 -0.15
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000287C00000001

> <PUBCHEM_MMFF94_ENERGY>
27.0553

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339918311436135547
11206711 2 18410853248605321557
12032990 46 18339651156297556131
12716758 59 18342460305221268582
12897270 3 18411984667186300215
12932764 1 17917992767523798414
13380535 21 18126018061286078929
13538477 17 17968376865822770122
14325111 11 18338798918547177408
14993402 34 18041286538184915174
15310529 11 16588018047783305631
16945 1 18410856589804949831
17846911 113 18341038688115203849
193761 8 17906171746388992423
20645464 45 17917702526692793098
20645476 183 17604438516881428998
20871998 184 18129382764251388311
21028194 46 18342175523093320810
21040471 1 18338516326878969798
21501502 16 18194967340110270235
23235685 24 18409166619037317031
23402539 116 18270100396803731591
23402655 69 18196072375978827021
23552423 10 18116999883773559226
23559900 14 18057891252231898462
2748010 2 18194404385903995415
3248919 1 17894631443957859738
369184 2 18131343120416144394
5084963 1 18272942604449612018
53812653 8 18334022699981005460

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.78
1.54
0.9
0.59
0.16
0
0.39
0
-0.83
0
0.88
0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.753

> <PUBCHEM_SHAPE_VOLUME>
130.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
