NMPC 316-3,5-Bis(1,1-dimethylethyl)-4-hydroxy-2-4-cyclohexadien-1-one (101152620)
  -OEChem-10152314323D

 38 38  0     0  0  0  0  0  0999 V2000
   -0.0166   -1.6327   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.4590   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.6314    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -0.6284    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.6767    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    0.1362    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    0.1398    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -1.5884   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -1.4365    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.3458    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    0.2299    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -0.9864   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -1.9141    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    1.4729   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    1.4764   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    2.2346   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -1.2118    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -1.1173   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -2.5256   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -1.9017   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -2.2432    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.7948    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -1.9102    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898   -0.2110    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    1.0377    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    0.9092   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    1.0522    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559    0.6402    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572   -0.3775    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -0.0972   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -1.6972   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -1.4518   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -2.4205    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -1.7081    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197   -2.6568    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    2.1039   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    2.0825   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -1.1487   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 38  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  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
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101152620

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
14 -0.14
15 -0.14
16 0.54
2 -0.57
3 0.14
36 0.15
37 0.15
38 0.4
4 0.14
5 0.56
6 -0.28
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
4 3 8 9 10 hydrophobe
4 4 11 12 13 hydrophobe
6 5 6 7 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0607776C00000001

> <PUBCHEM_MMFF94_ENERGY>
54.2166

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334012795992162283
10618630 7 18337114479576186966
10967382 1 18410577300871478435
11132069 177 18200588103453961778
11680611 10 17827074013916181722
12251169 10 18339090383944989987
12382932 28 18411984650006444163
12524768 44 18342173409848117854
12553582 1 18408603647456195490
12759256 9 18196935693356633565
13140716 1 18339078181431517512
13172582 1 18271807951220253970
13538477 17 17898288291009553712
14022347 108 18191609478764548411
14181834 199 18192982949023299709
14252887 29 18341907298054016186
14993402 34 18343015639981435582
15309172 13 17988929980540438854
15375462 189 18113340820697718875
15490181 7 17329153468549300457
15490181 8 17112405075045237224
15848700 24 18343014471966407477
16945 1 18113334219348626755
17990270 104 18267309900912176075
19591789 44 17111863011464911892
19868273 325 18410294687770827349
20361792 2 18412257350502060551
20510252 161 18269274547739283544
20525323 117 18340483357433791411
20645477 70 18122620828323736663
20711985 344 18194128408348149950
20871998 184 18198622138030157948
20871998 22 18340779173211377350
21501502 16 18266740178090578664
21524375 3 17185033306780132912
22344851 262 18131635569482721607
22721475 48 18413108355269296874
22802520 49 17840595799092729118
2334 1 18410854377807329476
23388829 49 18271240620394987557
23402539 116 18412818088895652902
23419403 2 14107298860980952166
23463225 33 18410295804414682505
23557571 272 18341620252931847596
23559900 14 18195806276694735654
2748010 2 18411973650637695772
31174 14 17974304401954388899
3312278 4 18187085065746702202
34934 24 18409442604971924912
352729 6 17761207717840496460
5902787 121 18188489189160807443
6992083 37 18131637789822493239
7364860 26 18125162898579374697
74978 22 18337107994518571843
81228 2 18194684769669167873

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.48
2.58
1.06
0.02
2.01
-0.05
-2.15
0.37
0.05
-0.06
-0.06
-0.57
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.639

> <PUBCHEM_SHAPE_VOLUME>
184.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
