NMPC 914-Cycloheptane, methyl- (20082)
  -OEChem-12012312563D

 24 24  0     0  0  0  0  0  0999 V2000
    1.3087   -0.0663    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    1.3126   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -1.2465   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    1.5110    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -1.4836    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    0.7686   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -0.6802   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.1156   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -0.1799    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    1.5278   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    2.0715    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -2.1569   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -1.1248   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    2.5835    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    1.2472    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -1.2957    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -2.5466    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    0.8075   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    1.2986   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -0.7018    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -1.1962   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -1.0596    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.0248   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478    0.6975    0.2006 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 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20082

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
2
8
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00004E7200000001

> <PUBCHEM_MMFF94_ENERGY>
10.8294

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16732699428507674896
16714656 1 18410858767395437030
18185500 45 16320901211331165283
21040471 1 18194398892424532824
23235685 24 18338794516137309121
23552423 10 18115588300064207286
241688 4 17834959672123109433
2748010 2 18122623022439653309
29004967 10 16343984689310079260
5084963 1 18272087240105999387
66348 1 18410852131560168944

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
2.9
1.72
0.72
1.19
0.08
0
-0.15
-0.33
-0.42
0.13
-0.05
0
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
308.578

> <PUBCHEM_SHAPE_VOLUME>
101.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
