NMPC 1186-L - α - Terpineol (Alpha-Terpineol) (Terpineol) (17100)
  -OEChem-12162302023D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.1424    0.1465   -1.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -0.0185    0.3677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9892    0.0047    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -1.2387   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    1.2743   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -1.2920    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    0.0437    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    1.1951   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    1.1839    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -1.3121    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    0.0132    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -0.0898    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -1.2109   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -2.1801    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    2.1040    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    1.5440   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -2.0127   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.6707    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    2.1369   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    1.1819    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    1.1487    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    2.1452    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -2.1391   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.5829    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406   -1.2352    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943    0.1654   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -0.4498    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    1.0166    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657   -0.5659   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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>
17100

> <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
26 0.4
3 0.28
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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000042CC00000001

> <PUBCHEM_MMFF94_ENERGY>
18.9404

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18409162246655062914
12032990 46 18411145740310361006
12138202 97 17313925451648077727
12897270 3 18409444791067996094
12932764 1 17385441012017372810
14325111 11 18411703205400452960
15775835 57 17917994949198308288
16945 1 18334010558314265812
17844478 74 17676217844367358889
200 152 18271516602699351007
20201158 50 18334011687706178355
23235685 24 18410854347879429240
23402539 116 18272363162444435389
23402655 69 18268978805514322357
23463225 33 18335421240633860442
23552423 10 18261397766538347851
2748010 2 18121780788280445868
29004967 10 18408044000395681400
3248919 1 18411975849628951946
369184 2 17603583015209060875
5084963 1 17895755222061063789
528886 8 18411979130973390785
63268167 104 18410854317777689512
8030462 33 18201711847429659437

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.08
1.49
0.82
1.84
0.07
0.14
-0.02
-0.44
-0.27
-0.09
-0.42
-0.04
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.345

> <PUBCHEM_SHAPE_VOLUME>
132.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
