NMPC 1282-myrtenol (10582)
  -OEChem-12162305453D

 27 28  0     1  0  0  0  0  0999 V2000
   -2.7475   -1.3220    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -0.6694    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.8112   -0.0769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0415   -0.3660   -0.8020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0045    0.5539   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    1.8308    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    0.4218   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -1.0324    1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -1.7048   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    1.4848    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -0.0080   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    1.0228   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -1.2125   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.0677   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    1.4311   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    2.8384    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    1.8347    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -1.0463    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -0.3669    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -2.0350    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -1.7179    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -2.7092   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -1.5540   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    2.1147    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -0.0026   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620    0.6580    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742   -1.5640   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  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
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10582

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.29
11 0.42
24 0.15
27 0.4
4 0.12
6 0.14
7 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
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>
0000295600000002

> <PUBCHEM_MMFF94_ENERGY>
33.9032

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14731305781904098168
13024252 1 14423244365089122230
137420 1 10007743592093620356
14128692 85 18260836946983871950
16945 1 18271238447273404508
18185500 45 17899136009783988883
20653091 64 18334293154076993761
21040471 1 17548691232790393244
23552423 10 18113902645617478591
241688 4 18115875096384286272
2748010 2 18129654197509937364
29004967 10 18272366481662675875
5084963 1 18041002859768662149
68250623 7 18198920118945800268

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.86
1.76
1.23
1.68
0.22
-0.06
-1.37
0.24
-0.25
-0.36
-0.38
-0.03
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.672

> <PUBCHEM_SHAPE_VOLUME>
128

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
