NMPC 230-2-ethenyl-1,3,3-trimethyl-cyclohexene (584957)
  -OEChem-10132317123D

 29 29  0     0  0  0  0  0  0999 V2000
    0.9550   -0.8270    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.2302    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    1.5801   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -0.2443   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    2.1128    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    1.0872   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -2.0139    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -1.3193   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    1.7368   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -1.2149   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -1.1278    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -0.1158    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    0.3619    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    1.4983   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    2.2907    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    2.9537   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    2.5174    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -1.7290    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -2.8736    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -2.3591    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.6316   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -2.1837   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314   -0.5383   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    2.7475   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    1.8382    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    1.2196   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404   -2.0215   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -1.8714    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -0.3975    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
584957

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 -0.15
11 -0.3
27 0.15
28 0.15
29 0.15
4 -0.14
5 0.14
6 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
3 1 7 8 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>
0008ECFD00000003

> <PUBCHEM_MMFF94_ENERGY>
28.8742

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13422490716795321423
12524768 44 18055911000596218413
161256 15 18340502139462900981
16945 1 18195238043192730606
18185500 45 18118681024182993930
193761 8 18338231574663046160
20511035 2 18127104434329386584
21040471 1 17474670546592645598
22344851 341 18410860936332874808
23211744 25 18117868605523270678
23552423 10 18334016077204725501
23559900 14 17479178562365243286
241688 4 18339938008314397528
2748010 2 18340767044202621597
5084963 1 18199750408969684784
528886 8 17981886659423779147
66348 1 17979073782288923777

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
2.98
2.48
0.93
1.38
0.51
0.12
-0.22
-0.08
-0.06
-0.16
-0.36
-0.42
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.362

> <PUBCHEM_SHAPE_VOLUME>
135.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
