NMPC 1520-Terpinen-4-o1 (5325830)
  -OEChem-12162311163D

 29 29  0     1  0  0  0  0  0999 V2000
    0.7170   -0.0495   -1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.0036   -0.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1114    0.0356    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.2315    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    1.2911    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -1.2867   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    0.0433    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    1.1964    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.2558    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    1.2473   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    0.0061   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    0.1182    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -1.2337    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -2.1627    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    2.1266   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    1.5546    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -2.0177    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -1.6576   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    2.1333    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -1.4875   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -1.1732    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -2.1123    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    1.2630   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    1.2359    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.1907    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    0.0618   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    1.0063   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -0.5874    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   -0.4448   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5325830

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
19 0.15
2 0.28
26 0.4
5 0.14
6 0.14
7 -0.28
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 9 10 hydrophobe
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0051440600000001

> <PUBCHEM_MMFF94_ENERGY>
18.6322

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060137647989813631
11062470 55 18334010614206934381
12032990 46 18410016524567446739
12423570 1 13300163133397331804
14325111 11 18409446977343649217
14993402 34 17530975652488388310
15775835 57 18408325501253088961
16945 1 18342452698602085448
193761 8 17546163464464172777
20201158 50 18272370862513675390
21040471 1 18409736123063235833
21501502 16 18200883867971664384
23235685 24 18411414029499888297
23402539 116 17988067920853981965
23402655 69 18195788701994775981
23552423 10 18334012791792367802
2748010 2 17690840485512049545
29004967 10 16343706512562348883
369184 2 18411417314912402017
5084963 1 18201434719007377328
7364860 26 18343019995795490376

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.81
1.49
0.81
1.08
0.02
-0.17
-0.03
-0.08
-0.38
0.14
-0.13
0.01
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.351

> <PUBCHEM_SHAPE_VOLUME>
131.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
