NMPC 913-Cycloheptane (9265)
  -OEChem-12012312563D

 21 21  0     0  0  0  0  0  0999 V2000
    0.3044    1.5024   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    1.2353    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    0.7520    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -0.0003    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -0.7516   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   -1.2355   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -1.5023    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    2.5749   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    1.2874   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    1.1669    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.1020    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    0.9387    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.1734   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -0.2674    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.2663   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -0.9381   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -1.1728    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -1.1665   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -2.1024   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -2.5747    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418   -1.2877    1.4662 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
M  END
> <PUBCHEM_COMPOUND_CID>
9265

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <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>
7

> <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>
0000243100000001

> <PUBCHEM_MMFF94_ENERGY>
5.9748

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18051705343003295150
18185500 45 18410851079314345391
20096714 4 18411421669993610691
21040471 1 18338518654571980608
241688 4 18410010992327504384
29004967 10 18041005028838046329

> <PUBCHEM_SHAPE_MULTIPOLES>
144.06
2
1.86
0.72
0.01
0
0
0
0
0.03
0
-0.03
0
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
268.013

> <PUBCHEM_SHAPE_VOLUME>
88.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
