NMPC 605-a-Terpinolene (11463)
  -OEChem-12012306253D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.0042    1.2245    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -0.0290    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    1.2893   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.3114    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.0271   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -1.1907    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -0.0065   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    0.0375   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    1.2769   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -1.2633   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    2.1503    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    1.2058    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    2.0517    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.6187   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -2.1378   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -1.6037    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -2.1163    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -0.9533   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    0.6506    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    0.4805   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.9511   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    1.0996   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    1.7778    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -1.1396   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -1.4982   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -2.1276    0.1154 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  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>
11463

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.14
10 0.14
17 0.15
2 -0.28
3 0.14
4 0.28
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00002CC700000001

> <PUBCHEM_MMFF94_ENERGY>
10.6466

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408882966575348175
12423570 1 14377592178046338736
12897270 3 18336540611968886623
12932764 1 18412261735621426273
14128692 85 18129942394099682783
14325111 11 18408041818694778180
15775835 57 18261395507538602629
16945 1 18262518203257482506
17844478 74 18041858301801526963
18185500 45 18266737974302974443
20201158 50 18413108363827764934
20653085 51 17749967625439289684
21040471 1 18334855064801206386
21293036 1 18410016576075093950
23235685 24 18260830388637272088
23402539 116 18341608201364222462
23402655 69 18266727001432050077
23552423 10 18335979848111510385
23559900 14 18343584024144412006
2748010 2 17617100651542178450
29004967 10 15626225727553948018
5084963 1 18341614875136797265
528886 8 18335416837854590689
63268167 104 18337393725348833152

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.62
1.57
0.78
0.57
0.01
0.02
0.03
-1.39
-0.47
0.07
0.02
0
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.88

> <PUBCHEM_SHAPE_VOLUME>
122.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
