NMPC 098-1-Methylcycloheptanol (77376)
  -OEChem-10072302133D

 25 25  0     0  0  0  0  0  0999 V2000
   -2.0044    0.5208    1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.0067    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.1478    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    1.1750   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -1.5488   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    1.5364    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.7414    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.7152   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.5161   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -2.0267    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630   -0.9147    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    2.0669   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    0.9708   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.4910   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -2.6018    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    1.4646    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    2.5889   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -1.2281   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -0.7829    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    1.1919    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    0.7565   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -1.2713   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841    0.2924   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -0.9575   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    0.9049    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  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
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77376

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
25 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00012E4000000005

> <PUBCHEM_MMFF94_ENERGY>
19.8006

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16153431670605973452
16945 1 18333168366877800142
18185500 45 18342171120583017894
21040471 1 18192432085371469476
21922407 69 17418375834818491858
23235685 24 18335143149690601732
23552423 10 18261673645394432358
241688 4 18338789022847608080
2748010 2 17903922497748756492
29004967 10 18114191816991051864
5084963 1 18340755005551780498
66348 1 18265615579273938078

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
2.87
1.64
0.92
0.04
0.01
0.02
0.06
-0.22
-0.5
0
0.45
0
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
343.405

> <PUBCHEM_SHAPE_VOLUME>
109.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
