NMPC 675-Bicyclo3.1.1heptanes,2,6,6-trimethyl (10129)
  -OEChem-12012308263D

 28 29  0     1  0  0  0  0  0999 V2000
   -1.1870    0.2283   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    0.9056    0.3155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7581   -0.9863    0.6379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1854    0.0878    1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    0.4545   -0.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2988   -1.8401   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -1.0454   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    0.0163   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    0.8935    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    1.2859   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    1.9938    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -1.5896    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    0.5300    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.2121    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    0.6407   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -2.2229   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -2.7287    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.1716    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -1.4696   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -0.4784   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -0.5983   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    0.9747   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    0.2608    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.1099    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    1.8501   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    0.9656   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    2.3466   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    1.1982    1.0085 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  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  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 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10129

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <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>
3

> <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>
0000279100000001

> <PUBCHEM_MMFF94_ENERGY>
36.0541

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17750524046841746583
13024252 1 14491575993214023948
137420 1 12707214581449318467
15557651 10 17096660806947664791
16945 1 18125168125707125915
18185500 45 17915733172144043342
20653085 51 17916883390303655664
21040471 1 18337117851162379096
23211744 25 17701800288552682555
23211744 41 17530958073002557861
23235685 24 18335139808274727732
241688 4 17186728208349414042
2748010 2 18337407014136025782
29004967 10 18120659024189882019
369184 2 18199757019082758144
5084963 1 16806176431906284119
528886 8 18411696577954704864
68250623 7 18200884976336918791

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.7
1.52
1.27
0.38
0.46
0.08
-1.17
0.33
0.46
-0.04
-0.45
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
424.377

> <PUBCHEM_SHAPE_VOLUME>
121.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
