NMPC 1281-Myrtenal (61130)
  -OEChem-12162305443D

 25 26  0     1  0  0  0  0  0999 V2000
   -2.9427   -1.2103   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -0.5881    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    0.8004   -0.4012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0984   -0.5733   -0.5808 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7685    0.1847   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    1.9486    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.3078    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -0.6148    1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -1.6760   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    1.5281    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -0.1070    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    1.0594   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -1.5509   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -0.4312   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    0.8976   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    2.8386   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    2.2139    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -0.4445    2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    0.1228    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -1.5943    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -2.6590    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -1.7623   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -1.5047    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    2.2359    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    0.6317    0.6464 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  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  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
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61130

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.29
11 0.5
24 0.15
25 0.06
4 0.12
6 0.14
7 -0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
7 2 3 4 5 6 7 10 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>
0000EECA00000002

> <PUBCHEM_MMFF94_ENERGY>
35.5502

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17345203383398429716
13024252 1 13844528518742620950
137420 1 13609186764899990356
14128692 85 18187373081853129006
16945 1 18264221364038505892
18185500 45 17898294904868760537
20653091 64 18259704505788999001
21040471 1 17547010092359502420
23552423 10 18260275113684796847
5084963 1 17846777382080917835
68250623 7 18268164058459668924

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.97
1.7
1.24
1.87
0.46
-0.1
-1.55
-0.03
-0.22
-0.13
-0.5
-0.08
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.516

> <PUBCHEM_SHAPE_VOLUME>
126.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
