NMPC 1607-α – fenchene (28930)
  -OEChem-12162311533D

 26 27  0     1  0  0  0  0  0999 V2000
   -0.9284    0.5583    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -0.3308   -1.1315 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1816   -0.0336    0.9708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5536   -1.7641   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.5547    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    0.0235   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    0.1926    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    2.0770   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    0.3071    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    0.5247    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -0.2160   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    0.3777    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -2.4640   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -2.1700   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473   -1.8617    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -2.1446    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.9526   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -0.7784   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    2.4147   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    2.3902   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    2.6314    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915    0.6397   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -0.7376    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    0.8685    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.6424    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.6839   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28930

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.3
25 0.15
26 0.15
3 0.14
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000710200000001

> <PUBCHEM_MMFF94_ENERGY>
42.2417

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18053354670526976470
12423570 1 10842496298629406278
13024252 1 17750217236116707400
137420 1 12977791581052078943
15557651 10 17988633073767092529
16945 1 18342736321120323388
21040471 1 18338248088822621421
369184 2 18265317560288996720
5084963 1 18194704591032604244
528886 8 15985097483711850713
54338 74 18121762092050514048
68250623 7 17988915652476759567

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.38
1.68
1.19
0.73
0
-0.19
0.7
0.54
-0.52
-0.01
0.11
-0.19
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.733

> <PUBCHEM_SHAPE_VOLUME>
117.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
