NMPC 097-1-Methyl-6-methylenebicycloheptane (564534)
  -OEChem-10072302133D

 23 24  0     1  0  0  0  0  0999 V2000
   -0.5724    0.7298   -0.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2532   -0.2407    0.8587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6299    1.0216   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -0.1017   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.6113    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.0823   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.5326   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    1.9723    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.3196   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    0.0571    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    2.0607   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    0.7015   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    0.2236   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.0404    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.7783    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -2.4309    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.7004   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089   -2.2720   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    1.7189    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    2.5242    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    2.6518   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -1.0131    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    0.0441   -0.8446 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  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  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 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
564534

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
2 0.14
22 0.15
23 0.15
3 0.14
6 -0.31
9 -0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
4 1 2 3 6 rings
7 1 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00089D3600000002

> <PUBCHEM_MMFF94_ENERGY>
17.0997

> <PUBCHEM_FEATURE_SELFOVERLAP>
14.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18054226518617558549
12423570 1 15798781136796843829
13024252 1 13479137895308183806
137420 1 11984217073936462201
16945 1 18271801294073549822
18185500 45 18260535732305748678
21040471 1 18124318207466524976
23552423 10 18042403698091928774
29004967 10 17984139545874843706
369184 2 16917064430536655566
5084963 1 18041000596389520716

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.36
1.79
0.99
1.56
0.14
0.01
-0.23
-0.3
-0.82
0.25
-0.11
0.04
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
385.835

> <PUBCHEM_SHAPE_VOLUME>
105.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
