NMPC 202-2,6-dimethyl-1,3,5,7-octatetraene (12304092)
  -OEChem-10132316593D

 24 23  0     0  0  0  0  0  0999 V2000
   -2.0675    0.4966    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.9228    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    0.1138   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -0.0817    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.6511   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736    1.4023    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -1.5855    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -0.9466   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    0.5853   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5580   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    2.0000    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -0.9642   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    1.7372   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    2.4565    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    1.2390   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    1.2389    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074   -2.0063    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -1.9692   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -1.9687    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -1.6369   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279    0.0600    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.6702   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638   -2.6423   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -1.0185    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12304092

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.14
10 -0.3
11 0.15
12 0.15
13 0.15
2 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.15
4 -0.14
5 -0.15
6 0.14
7 0.14
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00BBBEDC00000001

> <PUBCHEM_MMFF94_ENERGY>
19.6199

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.15

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18412262809442696160
12932764 1 17418084447152226956
13296908 3 18342741797367240574
14144814 61 18412262822279787600
14325111 11 18410856547002872480
14445660 50 18341621394823604985
177051 138 18413390942742997902
190213 19 17775850107866831976
20201158 50 18335422404201037962
20279233 1 18202003205083894358
20281407 28 18342177782035005137
20645477 56 18261390005923425445
20645477 70 18199746955816368798
20828058 44 18411978049095228288
20871998 184 18201721769141834127
22169311 21 18339914944297826284
22485316 2 18409727352740010856
23402539 116 17676196971174375668
3248919 1 17489592207966726216
3312278 4 18342460326474546216
93112 12 18409166584572213604

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
7.59
1.59
0.62
2.13
0.45
0
0.9
0
-0.88
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.793

> <PUBCHEM_SHAPE_VOLUME>
126.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
