NMPC 1544-Trans-1,3-diethylcyclopentane (6537508)
  -OEChem-12162311283D

 27 27  0     1  0  0  0  0  0999 V2000
    1.1860   -0.2995    0.3151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1875   -0.3007   -0.3163 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0002    0.6237   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -1.6860   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -1.6862    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.1537   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.1547    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    1.5204    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    1.5199   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.3301    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -0.3349   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917    1.2783    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    1.2679   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -2.4866    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -1.8163   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -2.4881   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -1.8149    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -0.5729   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    0.1880   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784   -0.5725    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872    0.1924    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    1.5222    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    2.3018   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    1.7905   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    1.5185   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037    2.3023    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867    1.7914    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  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
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6537508

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
5
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 hydrophobe
1 9 hydrophobe
5 1 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0063C12400000001

> <PUBCHEM_MMFF94_ENERGY>
10.7304

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17313118444567843721
14325111 11 18410856568235037889
14390081 3 18412262830864700681
170605 34 18336547131718568979
20653085 51 18337684104119756888
21028194 46 18409454690925441288
21040471 1 18410573993794373610
23235685 24 18410570686616697733
23402655 69 18197484144381860829
23552423 10 18267300941584276207
2748010 2 18410583889362184942
369184 2 15647880673656200302

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
4.32
1.83
0.67
0
0.26
0
-2.78
0
0
0
0
0
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.749

> <PUBCHEM_SHAPE_VOLUME>
112.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
