NMPC 1166-Iso-terpinolene (102443)
  -OEChem-12162301553D

 26 26  0     1  0  0  0  0  0999 V2000
   -2.2079    0.0635   -0.2754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3894    1.2698    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    1.2968   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436    0.0027   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -1.2026   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -1.2137   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -0.1032    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -0.0263    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    1.2254    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -1.3124    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    0.2529   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914    1.2357    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197    2.1996   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    2.1672    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    1.4585   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -2.1502   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -2.1823   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    0.8105    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0899   -0.9217    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.3243    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    1.6205    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    1.0129   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    2.0061   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -1.8077   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -1.1223    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -2.0000    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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>
102443

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 0.14
16 0.15
17 0.15
3 0.14
4 -0.14
5 -0.29
6 -0.15
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 8 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>
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>
0001902B00000001

> <PUBCHEM_MMFF94_ENERGY>
15.1086

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410296908601053231
10857977 72 18334010614217386649
12032990 46 18336272262312213475
12524768 44 18413109467708154678
12932764 1 18272929444706831348
14325111 11 18411136922352001773
15775835 57 18271811254102741848
16945 1 18412820304597448764
17844478 74 17967536765871762845
20871998 184 17987240113005028191
21040471 1 18412546483278820420
23235685 24 18341893013045283581
23402655 69 18196354950477831909
23463225 33 18409166571724137406
23552423 10 18333448763865380758
2748010 2 18265610992016991556
29004967 10 16225760822345940332
3248919 1 17275383192179774253
369184 2 18410568487640791551
5084963 1 18271520892938838074
7364860 26 18343864416467558750

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.79
1.56
0.71
0.26
0.03
-0.01
-0.1
-0.93
-0.48
0.03
0.11
0
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.059

> <PUBCHEM_SHAPE_VOLUME>
121.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
