NMPC 377-3-Thujene (17868)
  -OEChem-10152314503D

 26 27  0     1  0  0  0  0  0999 V2000
    0.4922    0.3247    0.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7251    0.7629   -0.5416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0810    1.7041    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.8439    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.2056   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -0.1523   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -1.0570    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.0667    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.9850   -1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -0.0256   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    0.9531   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.5552    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    1.9274    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.5977    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.7665    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    1.1103   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -1.8173    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -0.8558    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    0.0575    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    0.9075    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -1.9500   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -0.9740   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -0.9351   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    0.9668   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -0.7700   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -0.1656   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  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 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17868

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
6
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.19
10 0.14
11 0.1
12 0.1
13 0.1
17 0.15
2 -0.06
3 -0.2
4 0.23
5 0.09
6 -0.18
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000045CC00000002

> <PUBCHEM_MMFF94_ENERGY>
24.8761

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18272083915790756200
12423570 1 16305120032422496049
13024252 1 17967820431107662600
16945 1 18113345188790033225
20201158 50 18412263939040031758
20653085 51 15285651987949619102
20711985 344 18122921836400090332
21040471 1 17604137212230090571
23402539 116 18337935840410587916
23552423 10 18265064530659232286
23559900 14 18187076283377267568
2748010 2 17898291864337895937
29004967 10 18059863886653047344
369184 2 18187081763022249088
4369600 1 18336533967564854441
5084963 1 14345792759856691733
68250623 7 17699857219731188149

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.76
1.26
1.16
0.25
0.27
0.12
-0.44
0.69
0.03
-0.13
-0.26
-0.31
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.379

> <PUBCHEM_SHAPE_VOLUME>
122.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
