NMPC 1357-o-Cymene (10703)
  -OEChem-12162307103D

 24 24  0     0  0  0  0  0  0999 V2000
    1.7619   -0.1632    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    0.0626    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -1.0114    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    0.4025    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    0.4012   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    1.3705   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.7772    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -2.4204   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    1.6046   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    0.5307   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -1.2307    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    1.4938    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    0.1433    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -0.0110    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.0134   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.1420   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.4925   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    2.2236   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -1.6018    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -2.6256   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -2.6261    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -3.1363   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.6228   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    0.7132   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10703

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
18 0.15
19 0.15
2 -0.14
23 0.15
24 0.15
3 -0.14
6 -0.15
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 4 5 hydrophobe
6 2 3 6 7 9 10 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>
000029CF00000001

> <PUBCHEM_MMFF94_ENERGY>
26.1944

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340199790876696537
12423570 1 11280869518712727519
12524768 44 18054793050584176284
12716758 59 18341057375734296814
15310529 11 16660641898962789309
16945 1 18410574006890031719
20645464 45 17988634225081896496
20645476 183 17822018648013873886
20871998 184 18127972125129308438
21040471 1 18410856521011477154
23211744 41 17917694812757456040
23235685 24 18336552629187257941
23552423 10 18118410535833035055
23559900 14 18129390307194927870
241688 4 16678096289550309875
2748010 2 18265899047242217679
29004967 10 16200433563415447240
369184 2 18272638056760952864
5084963 1 18272379628636742180

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.42
1.87
0.93
0.78
0.87
0
-0.81
0
-0.67
0
0.78
-0.13
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.72

> <PUBCHEM_SHAPE_VOLUME>
117.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
