NMPC 404-4-[(1E)-1,3-Butadienyl]-3,5,5-trimethyl-2-cyclohexen-1-one (5375190)
  -OEChem-11112300313D

 32 32  0     1  0  0  0  0  0999 V2000
    3.3602   -0.5508    1.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    1.2495   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    0.0372   -0.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6724    1.0059    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.2948   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    1.4664   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    2.5474   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -0.3493    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426   -0.0575    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -1.4689    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -2.4345   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -0.0056   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -0.0981    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123   -0.0469    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    0.1489   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    1.0673    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    1.7731    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    2.3195   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.5950   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.6735   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    2.7227   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.5261    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    3.4157   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -0.1739    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -2.4284    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -2.6645   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -3.3492   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -2.1794   -2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787    0.1110   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -0.2149    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6975   -0.1213    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099    0.0687   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5375190

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.14
11 0.14
12 -0.15
13 -0.15
14 -0.3
24 0.15
25 0.15
29 0.15
3 0.28
30 0.15
31 0.15
32 0.15
4 0.06
5 -0.28
8 0.49
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 6 7 hydrophobe
6 2 3 4 5 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
005204D600000002

> <PUBCHEM_MMFF94_ENERGY>
26.7846

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412259528045224275
10610426 29 15647604563120146314
11086676 242 18335972100064361744
11471102 22 18411135814287317515
12251169 10 18410288125335144755
12346645 6 18410301336665044701
12423570 1 13139973278781561476
13134695 92 18188755224004525317
14344429 50 17385448721446875779
15490181 7 17689731074090125161
15775835 57 18200031879519689177
16945 1 18269813386099414242
20511035 2 18192434292710385722
20559304 39 18342187652329066553
20645477 70 18335146393171709967
20871998 22 18264773159882738171
21501502 16 18043816600672453043
21501925 9 18335420149733175425
21524375 3 17686639225992212813
22112679 90 18196074763299758446
2748010 2 17838315412245649446
276578 36 17989211459806562571
3060560 45 18270980036561087941
3250762 1 17549257030459852806
394222 165 17970363713262256656
430814 3 17245282055778272756
528862 383 17968097585553086380
68419 9 17763456614461550534
81228 2 17758409469648769625
81539 233 17314808492333853492

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.63
2.17
1.32
8.55
0.06
0.08
-0.25
-2.54
-1.03
0.89
-0.92
-0.1
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.623

> <PUBCHEM_SHAPE_VOLUME>
165.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
