NMPC 1535-Thymol (6989)
  -OEChem-12162311253D

 25 25  0     0  0  0  0  0  0999 V2000
   -0.4292    2.3458    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -0.5675    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -0.5674   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    1.1093   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -0.3719   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    1.0979    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -1.6482    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469   -0.4017    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -0.1167    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -0.1132   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475   -0.4038   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -1.6475   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -2.2100    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.9020    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -2.3930    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.4669   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -0.3845    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -1.2884   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    2.3514   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  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
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6989

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
11 0.14
19 0.15
2 0.14
20 0.15
21 0.15
25 0.45
3 -0.14
6 0.08
7 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00001B4D00000001

> <PUBCHEM_MMFF94_ENERGY>
29.82

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412548729573213290
10353120 184 18265071187800375974
10857977 72 18407758148815719290
11206711 2 18336547105980667460
12032990 46 18409176514737178842
12138202 97 17023168436557295847
12897270 3 18409725136536990198
14128692 85 17773299326663202335
14993402 34 18201150035479236559
16945 1 18410856559940632322
17844478 74 17894640270257902289
18534176 82 17095518496356042447
193761 8 17762336912097615650
20201158 50 18259701185911316835
21061003 4 18335713757697163265
21501502 16 18049719620798176626
23402539 116 18341321224402666742
23402655 69 18194663901288233901
23552423 10 18045506305167866222
2748010 2 18122347049664325326
29004967 10 18335426767813626411
5084963 1 18060128864533857939
528886 8 18411978053047505651
63268167 104 18270112551703577745

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.55
1.6
0.9
0.87
0.7
0
-1.12
0
0.16
0
-0.82
-0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.893

> <PUBCHEM_SHAPE_VOLUME>
129.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
