NMPC 1438-p-Thymol (18597)
  -OEChem-12162310473D

 25 25  0     0  0  0  0  0  0999 V2000
    3.5094    0.3679   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -0.0365   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    0.0519   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -1.0996   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    0.5905   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    0.5872    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    1.3094   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.9934    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -2.4570   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    1.4155    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    0.2641    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -1.0775   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704    1.6703   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    0.4307   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    0.1375   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    0.1316    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    0.4274    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687    1.6667    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    2.2209    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -1.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -3.2466   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -2.6066    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -2.6072   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    2.4009    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    1.3096   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  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
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18597

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
11 0.08
19 0.15
2 0.14
20 0.15
24 0.15
25 0.45
3 -0.14
4 -0.14
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
3 2 5 6 hydrophobe
6 3 4 7 8 10 11 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>
000048A500000001

> <PUBCHEM_MMFF94_ENERGY>
28.252

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336268959297512745
11206711 2 18049441740514063766
12423570 1 12359092260697175943
14325111 11 18410855468739279840
14993402 34 18410851075140697572
15310529 11 16950000348448907588
15775835 57 18407754837591086815
16945 1 18410855460392035812
17844478 74 17894643543054903233
193761 8 17762055845095312352
21040471 1 18338516442816648070
21501502 16 18049727617990319516
23235685 24 18413109463344589472
23402655 69 18194662810361337461
23559900 14 18342748451332034964
2748010 2 18120651327824687500
29004967 10 18187936036117315913
5084963 1 18342167925348856781
528886 8 18412260623224942121
63268167 104 18342168934539544769
81228 2 17832423468213036155

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.14
1.8
0.9
0.46
1.05
0
-1.23
0
0.15
0
-0.82
-0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.243

> <PUBCHEM_SHAPE_VOLUME>
129.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
