NMPC 1671-ρ- cymene (7463)
  -OEChem-12162313093D

 24 24  0     0  0  0  0  0  0999 V2000
    2.1661   -0.3563    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.2034    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    0.2415    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    0.2407   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    1.0698   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -1.3334    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.0827   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    1.2129   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -1.1904    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -1.4270    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950    1.3286    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    0.0285    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -0.1886    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -0.1898   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    0.0277   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950    1.3278   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    1.9637   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    2.2100   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -2.0785   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -0.6000    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    1.1515    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    0.2754   -1.0280 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  2  0  0  0  0
  2  6  1  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  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  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>
7463

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
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>
00001D2700000001

> <PUBCHEM_MMFF94_ENERGY>
23.3026

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411975896910463681
12932764 1 17917992754438371470
14325111 11 18410856521095931649
14993402 34 18187372033907352893
15310529 11 16588022424434049565
15775835 57 17603876632190277420
16945 1 18410573989673252261
19026448 4 16343703231629295317
19026448 5 16298386859890500977
193761 8 17689999359427783751
20201158 50 17775570823254864166
20645464 45 17917419952130588642
20645476 183 17749682881845014110
20653085 51 16199883773283954411
21040471 1 18338797806076801222
21293036 1 18409737278504423197
23235685 24 18410012122062132645
23402655 69 18123451814823588757
23552423 10 17826236477586227581
2748010 2 18123185972693741941
29004967 10 16415761929289279970
369184 2 18201145603173057674
5084963 1 18262802835261878978

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.84
1.23
0.93
0.52
0.11
0
-0.46
0
0.37
0
-0.9
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.506

> <PUBCHEM_SHAPE_VOLUME>
116.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
