NMPC 726-carveol (7438)
  -OEChem-12012308523D

 27 27  0     1  0  0  0  0  0999 V2000
   -2.1419   -1.8923    0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    0.1374   -0.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0981   -1.0730    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.8981   -0.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3835    1.4104    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    0.4829   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    1.5113    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -0.0597    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    0.6665   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -0.0580   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.2274    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    0.2527   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -1.2413    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.9931   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -1.0933   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    2.2860   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    1.4865    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.4901    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    0.3436   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    1.7127   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329    0.0787    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -0.8617   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.8974   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -0.2065   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -1.7066    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -0.3685    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -0.2328    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  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
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7438

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
10
4
5
11
2
1
12
6
9
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
18 0.15
2 0.14
25 0.4
26 0.15
27 0.15
4 0.42
5 0.14
6 -0.28
7 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001D0E00000003

> <PUBCHEM_MMFF94_ENERGY>
13.1738

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272080638846650120
12716758 59 18342459184123963090
12932764 1 17748824120440375788
13538477 17 18186801378946112994
14128692 85 18263654024649574764
14911166 2 18412543193640054373
14993402 34 18260271819424048469
15219456 202 17775001328008615072
15310529 11 16805322167259012949
15775835 57 17821733827415589956
16945 1 18410854330646909889
20201158 50 17989208118522297694
20279233 1 17704068495552979758
20645464 45 17846483838546688554
20645476 183 17895204310864368430
20711983 138 17846506889499002962
20715346 28 17846497088394325850
20871998 184 18202003273909165127
21040471 1 18267867168491943920
22802520 49 17987253156910129886
23235685 24 18340484474209853349
23402539 116 18200858587841698037
23402655 69 18053081949606920845
23552423 10 18043531831007290493
23559900 14 18342459227949173628
2748010 2 18196646513377580805
369184 2 16153428328768021740
5084963 1 17988085495707325608

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.03
1.49
0.93
0.82
0.18
-0.04
0.02
0.48
-0.95
-0.16
0.79
0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.669

> <PUBCHEM_SHAPE_VOLUME>
131.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
