NMPC 005_limonene PubChem CID 22311
  -OEChem-10062318443D

 26 26  0     1  0  0  0  0  0999 V2000
    0.7192   -0.0434   -0.3658 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0421   -1.2082    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    1.2842   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.2988   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.0377   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    1.1970   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    0.0060    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -0.0018   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -0.1695   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    0.1968    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -0.2083   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -1.0963    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -2.1584    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    2.0435   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    1.6654    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -1.9678    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.7572   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    2.1405   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -0.5416   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784    1.0009   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -0.5107    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -1.1416   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    0.6165   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -0.1219   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    0.2302    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    0.3225    2.0973 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  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  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>
22311

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.3
18 0.15
25 0.15
26 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000572700000001

> <PUBCHEM_MMFF94_ENERGY>
9.6519

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340759420688529169
11062470 55 15791734100634187269
12032990 46 18412271661602343375
12897270 3 18341614797732420919
12932764 1 17989201521225788054
14325111 11 18408886204790914901
14993402 34 17895201003749736438
15310529 11 16298100990808864245
15775835 57 17385729114197206142
16945 1 18409444786915453505
19026448 5 16081084879324461189
20201158 50 17989494000209476022
20645464 45 18059561512571215898
20645476 183 17530975721097322398
21040471 1 18337107848114948952
21293036 1 18334020505268580589
23235685 24 18407760326427389671
23402655 69 18193818368567866917
23552423 10 17825109469625269341
2748010 2 18121215652146433901
29004967 10 16845855693708352698
369184 2 18340756100594276888
5084963 1 18272657813742441536

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.99
1.25
0.93
0.55
0.01
0.07
0.04
-0.4
0.42
0.04
-0.81
0
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.942

> <PUBCHEM_SHAPE_VOLUME>
122.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
