NMPC 315-3,5-bis (1,1-dimethylethylphenol (70825)
  -OEChem-10152314323D

 37 37  0     0  0  0  0  0  0999 V2000
   -0.0408   -3.4606    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    0.7164    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -0.0202   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -0.0178   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    0.6901   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    1.6507   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    1.6515    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -0.1406    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    1.6278    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    1.6297   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -0.1833   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -1.3916   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.7744   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392    2.1848   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    2.4104   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    1.0513   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    2.4114    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    2.1854    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    1.0526    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733    0.4672    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -0.7771   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -0.7768    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954    2.1457    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    2.3970    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    1.0355    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    2.3993   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    2.1474   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    1.0388   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    0.4271   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -0.8220    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -0.8211   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -1.9628   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   -2.0069    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -3.7702    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 37  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  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 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70825

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 -0.15
14 -0.15
15 0.08
16 0.15
2 0.14
3 0.14
35 0.15
36 0.15
37 0.45
4 -0.14
5 -0.14
6 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000114A900000001

> <PUBCHEM_MMFF94_ENERGY>
57.3471

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338794503189149398
11132069 177 18337387253218096897
12500047 106 18339634650975270216
13140716 1 18410855412889115067
13380535 76 18410856559645545038
13538477 17 17971189468105955782
13764800 53 18266466588204357841
14614273 12 18334289851843170829
14648413 74 17901665964981480701
15219456 202 18043813083146764253
15309172 13 18335993016491977889
15775835 57 18410295808715132416
16945 1 18050287273540385378
18186145 218 18343585118438250724
18219364 16 18336272236542403417
19107657 9 18339375101105466332
201361 129 18056211184661662225
20510252 161 18126285474202298235
20645476 183 18115599269484684014
20645477 56 18266742557513367424
21028194 46 18409165510772263265
21524375 3 18410856559640185835
2334 1 18410293639756686943
23402539 116 18201146741360542293
23419403 2 13099424470759195149
23493267 7 17386290882913736912
23557571 272 17767690816776680212
25 1 18270686363687209012
2748010 2 18409455781863270631
305870 269 18338515214308321514
3071541 158 17902514779067645486
3071541 236 18191853737707344522
350125 39 18409737265392901602
352729 6 18338801229050250255
458136 41 18266484047436410875
633830 44 18060422391294789973
69090 78 18341324591055711302
7364860 26 18126285229442227839
74978 22 18339082717444307452
81228 2 17905885129998980995

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.63
2.6
1.04
0.14
2.08
0
-2.74
0
-0.04
0
0.01
-0.7
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.839

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
