ContaminantDB: Showing structure for CHEM015720: 4-Hydroxydiphenylmethane

7563
  -OEChem-10091910593D

26 27  0     0  0  0  0  0  0999 V2000
    4.4941    0.0001    1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -0.0007   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -0.0003   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -0.0004   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -1.2081   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.2079   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966    1.2078   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -1.2082   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -1.2078    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    1.2082    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    0.0003    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037    1.2083    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -1.2077    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    0.0007    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -0.8659   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    0.8639   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -2.1538   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    2.1534   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    2.1563   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -2.1570   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -2.1556    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    2.1526    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347    2.1490    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356   -2.1479    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194    0.0010    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -0.9202    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7563

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
17 0.15
18 0.15
19 0.15
2 0.29
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00001D8B00000001

> <PUBCHEM_MMFF94_ENERGY>
35.8724

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 11386362634354767518
10498660 4 13470412115385697795
10799339 124 18412266103592623291
10871710 139 8444215817887730911
11127187 94 11891333175428261969
11471102 22 18407761443314097826
11543360 7 9151164355263836626
12251169 10 18410294717946212311
12382932 28 18411417284815988813
12507560 40 18201442428267860711
12696612 119 18409735087876157364
12707595 3 14345798274668624261
13675066 3 17989202647087344778
13693222 15 18114464547540876877
13705890 14 12396303651544529142
13764800 53 15697726994826425191
14144814 61 18410578379092892615
15239191 94 16298390149371297858
15375462 189 17676481718694490154
15653759 3 18333734593680447089
15775835 57 16774074063956220207
18186145 218 14117530851854216284
19050596 39 18410015472094445041
19862831 5 7997972370764882141
200 152 18270664468334513103
20279233 1 17895185584980849415
20281407 28 16950561056239457558
20281475 54 17749391442797286710
20361792 2 15647058187461396655
20671657 53 12757147970138350558
20871999 31 10015576178407854817
21065199 12 18411984641469205107
21119208 17 8862943874753704619
21501925 9 18260268576929273167
21713013 43 10881694528442193865
22445834 79 18260831479648831027
22646028 28 15357697491575370523
231179 274 15626223507335418002
23402539 116 18271799134617519461
23557571 272 13038608717633047421
25 1 12031518699839514828
27216 239 17274818090848696915
4028521 119 12607409858175972451
4280585 95 10667709706018181784
465052 167 14563401509316677041
5374978 207 18410583911490804921
7097593 13 18410573946544608050
81228 2 15720217410514290725

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.46
1.46
1.14
1
0
-0.11
0
3.66
-0.24
0.03
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.542

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015720: 4-Hydroxydiphenylmethane

Structure for CHEM015720: 4-Hydroxydiphenylmethane