NMPC 1038-Ethylpentamethylbenzene (595338)
  -OEChem-12162302463D

 33 33  0     0  0  0  0  0  0999 V2000
    1.1095    0.0000   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    1.2080   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -1.2081   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.2081   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -1.2080   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    0.0001    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    0.0003   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    2.5041   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -2.5040   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    2.5039    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -2.5037    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    0.0000    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236   -0.0005    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -0.8501   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    0.8514   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    2.4495    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    2.8695   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    3.2685    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -2.4489    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -3.2666    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -2.8721   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144    2.8184    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    3.3052   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    2.4408   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -3.3067   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -2.8157    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -2.4409   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -0.8596    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059    0.8574    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    0.0022   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    0.8808    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   -0.0005    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -0.8825    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
595338

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.14
11 0.14
12 0.14
2 -0.14
3 -0.14
4 -0.14
5 -0.14
6 -0.14
7 0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0009158A00000001

> <PUBCHEM_MMFF94_ENERGY>
47.9393

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410578396135624717
12382932 28 18412265051267853987
12423570 1 9189736872417810241
13140716 1 18266743669577152809
13380535 76 18267012873679441087
16945 1 18410580586621680239
193761 8 18410580582342537223
20510252 161 18272088258198229008
20588541 1 18411705374158561759
20871998 184 18271806877647300222
21040471 1 18266465304109330364
21501502 16 18122065574497574191
2334 1 17978514465935688247
23388829 49 18339348738595618911
23402539 116 18341314631211084039
23463225 33 18192149510635113777
23552423 10 17900544789179987132
23559900 14 18127704730184243630
241688 4 17905616501263788163
2748010 2 18050012095027740485
5084963 1 18131641100867706040
528886 8 18411981407343110707
53812653 166 18271240500167688368
66348 1 17689721861253205135
7364860 26 17550381843639892174

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
3.89
2.99
0.72
0.85
0
0.06
0
0.76
-0.66
-0.19
0.26
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.852

> <PUBCHEM_SHAPE_VOLUME>
153.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
