NMPC 1230-m-cymenene (10812)
  -OEChem-12162305023D

 24 24  0     0  0  0  0  0  0999 V2000
    2.0751    0.1756   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    0.3244    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -0.5426   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.5399    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -0.8077    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    1.5962   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -0.6679    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    1.7360   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847    0.6040   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -1.8782    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    1.1749   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -1.5824   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -0.5499   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -0.0337   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -0.0291    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911   -0.5474    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -1.5797    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.8034    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    2.4888   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    2.7263   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.7265    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -2.6887   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -2.2258    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -1.6667   -0.4531 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  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10812

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
18 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
5 -0.15
6 -0.15
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 3 4 hydrophobe
6 2 5 6 7 8 9 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>
00002A3C00000001

> <PUBCHEM_MMFF94_ENERGY>
23.2803

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271799163764463906
12423570 1 10991214145416168806
12716758 59 18197782098293036718
12932764 1 17967537848129817812
14128692 85 18264500644244691453
15310529 11 16805333153817037117
161256 15 18124036990187975501
16945 1 18338516331137182725
20645464 45 17916853630654135792
20645476 183 17677066649995334431
20645477 70 17619345850651298911
20711983 138 17631744750702032882
20711985 344 18338245876967237557
20715346 28 17847058891554484430
20871998 184 18273209819997977519
20871998 22 18197787793509679807
21040471 1 18122626046054665445
23552423 10 18115029743577720637
23559900 14 17983579607722671518
241688 4 18337390551700473289
2748010 2 18267016335723911453
29004967 10 17132112433619174384
369184 2 18335690616265750704
5084963 1 18060431217462729926
8030462 33 17822014224318624762
81228 2 18412262813932784033

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.98
1.74
0.93
1.16
0.18
0
-1.36
0
-1.29
0
0.82
-0.17
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.492

> <PUBCHEM_SHAPE_VOLUME>
118.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
