NMPC 155-2,2-Dimethylbutane (6403)
  -OEChem-10102317003D

 20 19  0     0  0  0  0  0  0999 V2000
   -0.4312   -0.0043   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -0.6324   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -0.1510    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.7253   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    1.4912   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    0.0218   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.6964   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5971   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    0.4425    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -1.1965    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    0.1920    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -0.6414   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.7915   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -0.3020   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    2.0743    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    1.9149   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    1.6472   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -0.0385    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -0.4953   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    1.0701   -0.3075 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6403

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 hydrophobe
4 1 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000190300000001

> <PUBCHEM_MMFF94_ENERGY>
10.8061

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.15

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16743923505276132339
139733 1 12180113263932609231
20096714 4 17684931302065791716
21040471 1 17906449926867356884
24536 1 17459210520101090254
29004967 10 18337113478827805443
5943 1 17698761242850914825

> <PUBCHEM_SHAPE_MULTIPOLES>
123.48
2.1
1.15
1.13
1.03
0.45
0.51
-0.34
-0.31
-0.27
-0.22
-0.26
-0.1
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
215.439

> <PUBCHEM_SHAPE_VOLUME>
85.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
