NMPC 127-1-Terpineol (11468)
  -OEChem-10102316183D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.0048    0.3358   -1.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    0.0745   -0.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3495   -1.3107    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -1.3953   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    1.1674    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -0.1819    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -0.3236   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    0.9624    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    0.1352    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    0.6680   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.1317    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -2.0840   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -1.5423    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -1.5364   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -2.2907    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.2109    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    2.1454    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -1.3333   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    1.8161    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    1.1174    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -0.5997    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -0.0583    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925    1.7090   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    0.5528   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    0.4974   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -0.8232    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525    0.8877    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -0.3307    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.4339   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  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 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11468

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
3
6
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
19 0.15
2 0.28
29 0.4
4 0.14
5 0.14
6 -0.28
7 0.14
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 7 10 11 hydrophobe
6 2 3 4 5 6 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>
00002CCC00000004

> <PUBCHEM_MMFF94_ENERGY>
15.4355

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272649077604823507
11062470 55 14476961185846874091
12932764 1 17603588547274585662
13024252 1 14201399395623851433
14325111 11 18411422790974611881
15310529 11 17240201053484530976
15775835 57 17895205444988708476
16945 1 18343301470049494963
20645464 45 17632571678072603178
20645476 183 18114474456109920446
20653085 51 17240763930434174972
21040471 1 18342462491338451882
23235685 24 18413392025053404075
23402539 116 17988064634781955365
23402655 69 18055903309333833869
23552423 10 17973728270292544708
2748010 2 18055348304119701065
29004967 10 14620792695717519026
3248919 1 18410293601365563006
369184 2 16732703856613526425
5084963 1 17967812743021198786
528886 8 18201720647881069579
57812782 119 16443343165339167304
8030462 33 18201725011657415542

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.94
1.23
1.1
0.62
0.18
0.2
-0.45
-0.14
-0.24
-0.09
0.45
-0.13
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.745

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
