NMPC 1287-Naphthalene, 2-methyl- (7055)
  -OEChem-12162305463D

 21 22  0     0  0  0  0  0  0999 V2000
    0.2431   -0.6229    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    0.7746    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -0.2265   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -1.1072   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    1.6464    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    1.1477   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.2589    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -0.7582    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -0.9962   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    0.3780   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -2.1805    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    2.7244    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    1.8439    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -2.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    2.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -0.9501    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469   -0.0501   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.6905   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -1.6813   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    0.7655   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7055

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
20 0.15
21 0.15
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 5 6 rings
6 1 2 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001B8F00000001

> <PUBCHEM_MMFF94_ENERGY>
31.1435

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341615953368890679
10857977 72 18411127039500248729
11206711 2 18335704892668445149
11471102 20 18410288129740634901
12032990 46 18410300215441352839
12897270 3 18410011030908350372
12932764 1 17346588681886090252
14325111 11 18410855447259324513
16945 1 18410574015253164964
17844478 74 18113626689863666761
17990270 104 18339925900859794110
193761 8 17834113044038349639
19973954 147 18339362950753314004
20201158 50 18407759248411970203
20645477 70 18411413999815406367
21040471 1 18410575123713436448
21501502 16 18338238154584501216
21501925 9 18336814330276943314
23402655 69 18340474587738580821
23463225 33 18409167696926278772
23552423 10 18261115136336799334
23559900 14 17406273227772146982
241688 4 18263645069590151504
2748010 2 18338796689274534684
369184 2 18411135805565442385
5084963 1 18343582923593573808
528886 8 18339639052725950498
7364860 26 18271527602126543436

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
4.53
1.69
0.62
1.2
0.19
0
-0.85
0
-0.14
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.655

> <PUBCHEM_SHAPE_VOLUME>
114.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
