NMPC 095-1-Methyl-4-(1-methylpropyl)benzene (519195)
  -OEChem-10072302123D

 27 27  0     1  0  0  0  0  0999 V2000
   -1.9063    0.3886    0.4236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7355   -0.4806   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.2233    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    1.8634    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    0.5478   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.2471    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -1.9752   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.0776   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    0.3957   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -0.3991    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -0.2391   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    0.0853    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.2275   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -0.2682   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    2.2424   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    1.9981    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    2.4917    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    0.9184   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.5007    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -2.5432   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -2.2710   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -2.2643    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    0.6515   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.7671    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -1.0571    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -0.4792   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056    0.6848    0.0051 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 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  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
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 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
M  END
> <PUBCHEM_COMPOUND_CID>
519195

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
2
7
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
11 0.14
18 0.15
19 0.15
23 0.15
24 0.15
3 -0.14
5 -0.15
6 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 hydrophobe
1 7 hydrophobe
6 3 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0007EC1B00000001

> <PUBCHEM_MMFF94_ENERGY>
23.5711

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17418370328702099275
11471102 22 15482398641515714942
11543360 7 18270133408597550084
11769659 78 18342172246223522406
12138202 97 17845366661697546021
124424 183 17059489621874504324
12500047 106 18200026227221310805
12716758 59 18130229233632938513
12932764 1 18335137566196193912
14128692 85 18115864268829742375
14993402 34 17894345596704578142
15775835 57 18041282054281613061
16945 1 18410288099275008641
17844478 74 16773801419405903073
18534176 82 17917992733222186153
19026448 4 18060700572563821256
19026448 5 18410858742121472924
20201158 50 16630529513962467287
20715346 28 16988547018431587432
21061003 4 16128665179426910459
23402539 116 18129935685930914133
23402655 69 16371266875989400727
2748010 2 14763189416007527208
29004967 10 15769782350795761234
5084963 1 15286221599392080537
528886 8 16805322184380872889
63268167 104 17095518487359828424

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
4.99
1.39
1.16
1.81
0.1
-0.1
0.81
0.61
-1.63
0.05
0.33
0
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
455.916

> <PUBCHEM_SHAPE_VOLUME>
129.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
