NMPC 231-2-Ethenyl-1,3,5-trimethylbenzene (13036)
  -OEChem-10132317123D

 25 25  0     0  0  0  0  0  0999 V2000
   -0.7971   -0.0050    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -1.2103    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    1.2057    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    0.0055   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -1.2050   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    1.2108   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -2.5287    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    2.5188    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    0.0111   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -0.0106    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.0077   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -2.1415   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    2.1514   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.6045    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -2.6635   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -3.3662    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    2.5844    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    3.3607    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    2.6559   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    0.8924    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -0.8681    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    0.0134   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.0333    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.0006   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    0.0296   -1.7307 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 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13036

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.03
10 -0.18
11 -0.3
12 0.15
13 0.15
2 -0.14
23 0.15
24 0.15
25 0.15
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
6 1 2 3 4 5 6 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>
000032EC00000001

> <PUBCHEM_MMFF94_ENERGY>
33.9632

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337958878715695860
12423570 1 11895615665548926584
12897270 3 18411135797065230637
13380535 220 18046064032187549479
14614273 12 18044091242045024557
14911166 2 18410576201539218534
14993402 34 18410572902840863247
16945 1 18410862061746083912
193761 8 17689998933888469835
20588541 1 18341900701047357894
20645476 183 17532108218485388518
21040471 1 18337954592216670506
21501502 16 18050003290228816984
2334 1 17978513370840353544
23402539 116 18341881983616695094
23402655 69 18267005178016302349
23552423 10 17904204732660566711
23559900 14 18341336682559703172
2748010 2 18052260884159021852
353137 74 18336824178447035701
5084963 1 18059293158545527578
528886 8 18411415098967759699

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
3.9
2.31
0.69
0.87
0.02
0.03
-0.02
0.74
-0.62
-0.23
-0.15
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.444

> <PUBCHEM_SHAPE_VOLUME>
126.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
