NMPC 1536-Thymol methyl ether (Thymyl Methyl Ether) (14104)
  -OEChem-12162311263D

 28 28  0     0  0  0  0  0  0999 V2000
    0.5477   -1.9941   -0.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    0.3949   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    0.3534   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -0.8398   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    0.8025    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    1.3146   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    1.5254    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    0.3111    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -0.8609   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    1.5043    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    0.2895    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -2.8009    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -0.5992   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    1.8323    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    0.7302    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    0.1458    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    1.0225   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    1.2511   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    2.3639   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.4666    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -1.7937   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864    2.4235    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -0.4652   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683    0.0638    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    1.2545   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -3.2162    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -2.2276    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -3.6268    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  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 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  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 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14104

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 -0.15
11 0.14
12 0.28
2 0.14
20 0.15
21 0.15
22 0.15
3 -0.14
4 0.08
7 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000371800000001

> <PUBCHEM_MMFF94_ENERGY>
40.8653

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18341897355615805519
12423570 1 8470420568684833629
13380535 76 18408600375113232403
13538477 17 17970906889375488480
14993402 34 18261680384034804188
15775835 57 18273208720639148696
161256 15 18197501727107090535
16945 1 18411699902576019917
19021347 11 18409451349477957719
193761 8 17979356352519412993
20511035 2 17909821038166087941
20645476 183 17897455105876901892
20645477 70 18268145367284379327
20653091 64 18049166574707141107
20711985 344 17689722286745488174
21040471 1 18340769346537220212
21501502 16 18124599678512401665
23235685 24 18410294739389653605
2334 1 17836643398551885521
23419403 2 15744920009353935809
23463225 33 18335134263497984608
23552423 10 18264497174058633807
241688 4 17542226761548696616
27216 239 16049235532214197104
2748010 2 17980477085854788229
276578 36 18342464728910801273
449060 62 18341339903136360921
5084963 1 18272380749776382140
528862 383 18335694984237103571
528886 8 18411702127163292473
53812653 166 18201995560226905841
57177213 63 18336559226109331581
7364860 26 18057320591714895654
81228 2 17764303246804672210
81539 233 18260265239813589175

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.27
2.28
0.94
1.87
1.86
0.04
-1.65
0.15
-0.78
0.16
-0.69
-0.16
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
489.173

> <PUBCHEM_SHAPE_VOLUME>
143.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
