NMPC 1415-pinocarvone (121719)
  -OEChem-12162310403D

 25 26  0     1  0  0  0  0  0999 V2000
    2.6612    0.7656   -0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -0.0682   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    1.1191    0.5306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4589   -0.9508    0.5444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8280    0.0639    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    1.6518    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -0.8416    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -0.3773   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    0.0195   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    0.5402   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491   -1.9222    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245    1.9229    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -1.9754    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.1351    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    0.2380    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    2.3079    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    2.2394   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -1.3281   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -0.4576    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382    0.4053   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    0.2320   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.9238   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.8015   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -2.9198    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -1.8462   -0.2882 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  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  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
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121719

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.49
11 -0.3
24 0.15
25 0.15
4 0.12
6 0.06
7 -0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
7 2 3 4 5 6 7 10 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>
0001DB7700000002

> <PUBCHEM_MMFF94_ENERGY>
39.0356

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17241043335384575787
12423570 1 11195181313427197011
13024252 1 12901816289782717988
14128692 85 18129649825175266159
15557651 10 17386829768254855101
16945 1 18340483469224299393
18185500 45 18131061649639384030
23552423 10 18265052431551853434
241688 4 18048593725017503000
2748010 2 18264770965212342292
29004967 10 18410851079451443611
369184 2 18413392059492419680
5084963 1 17844248410784605034
528886 8 18339632451371688033
68250623 7 18269282253100269481

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.87
1.55
1.27
0.06
0.06
-0.08
0.4
-0.53
-0.76
0.09
0.5
-0.01
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.664

> <PUBCHEM_SHAPE_VOLUME>
126.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
