NMPC 1640-β - Cyclocitral (9895)
  -OEChem-12162312563D

 27 27  0     0  0  0  0  0  0999 V2000
    2.3733    1.3200    0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -0.9257   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -1.8620   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -1.4448    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    0.5503   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -0.0308    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    0.9615   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -1.2242   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -1.2762    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    2.3863   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    1.5457   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -2.9006   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -1.8554   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -1.4988    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548   -2.1373    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    0.3131    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -0.0534   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -0.7309   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -2.2997   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.9004   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -0.8119    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -0.9679    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.3578    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    3.1371   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    2.5597    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    2.5773   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    2.5176   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  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  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  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9895

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
1
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
11 0.5
2 0.14
27 0.06
5 -0.12
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000026A700000003

> <PUBCHEM_MMFF94_ENERGY>
21.4155

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13073269184989150007
12524768 44 18340773723156523551
13024252 1 17100566530185050048
161256 15 18340223945693589375
16945 1 18268717292843534894
18185500 45 18049435152081567579
193761 8 18410573942381126271
21040471 1 17689435988441083863
23552423 10 18187932814791480647
23559900 14 17766568950382926998
241688 4 18265636418318153827
2748010 2 18338519642657253373
4369600 1 17620479008397743612
5084963 1 18050849119681904592
66348 1 18337111146718508069

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.76
2.46
0.93
0.51
0.42
-0.05
0.5
0.05
0.25
-0.08
-0.5
-0.25
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.114

> <PUBCHEM_SHAPE_VOLUME>
130.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
