NMPC 181-2,4-Dimethylstyrene (16694)
  -OEChem-10102317083D

 22 22  0     0  0  0  0  0  0999 V2000
   -0.2678    0.9543    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -0.3011    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.0889   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    1.0604   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -1.4505    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -1.3443    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    2.2071    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    0.0241   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.4452    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -0.6159   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    2.0366   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -2.4373    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -2.2472    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    2.2405   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    2.2739    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    3.1031    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.8708   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.1639    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.8741   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -0.4031    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002   -0.7158   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.6603   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  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 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16694

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.14
10 -0.3
11 0.15
12 0.15
13 0.15
2 0.03
20 0.15
21 0.15
22 0.15
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 0.14
8 0.14
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000413600000001

> <PUBCHEM_MMFF94_ENERGY>
29.2204

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408890602879793300
12032990 46 18338244867597584683
12423570 1 11257626491436395033
12897270 3 18410573985199040943
14128692 85 17987793163158811847
14993402 34 18201997776409009607
15310529 11 14548746075289448842
16945 1 18409454699652616946
193761 8 17905890279664580306
20201158 50 18334292080541086347
21040471 1 18049443948021492080
21293036 1 18335420217946405926
21501502 16 18193556662380912218
23402539 116 18341321254261670534
23402655 69 18266160774560805485
23552423 10 18117563916143031274
2748010 2 18194686955991838942
29004967 10 18335707169159347843
5084963 1 18202286896390304298
528886 8 18411133654034896507
68250623 7 18123191195121084554

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.13
1.77
0.69
0.44
0.7
-0.02
-0.7
-0.7
-0.38
0.08
-0.15
-0.04
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.88

> <PUBCHEM_SHAPE_VOLUME>
114.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
