ContaminantDB: Showing structure for CHEM017501: 2,3,4-Trihydroxbenzophenone

70837
  -OEChem-09292105423D

27 28  0     0  0  0  0  0  0999 V2000
    0.8449    1.0164    1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.0482    1.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    2.2736   -0.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -1.0967   -0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    0.4958   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    1.0676   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    0.5013    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    0.2647   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -0.0185   -1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -0.0368    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -0.5657   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.5565   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -1.0915    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    0.8508   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -1.8616    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3267    0.0807    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -1.2755    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -0.0135   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9655   -2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -1.5879    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    1.9049   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -2.9176    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122    0.5367    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -1.8750    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    0.9207    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -0.4584    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -1.4140   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70837

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.45
27 0.45
3 -0.57
4 -0.53
5 0.09
6 0.4
7 0.08
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 donor
6 5 7 9 10 11 12 rings
6 8 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
26

> <PUBCHEM_CONFORMER_ID>
000114B500000001

> <PUBCHEM_MMFF94_ENERGY>
54.4163

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.456

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 16917353606199687654
12236239 1 17168147818875305965
12251169 10 15913331286141066951
12346177 29 18411973694336325335
12553582 1 18040433304545949091
12633257 1 17275389815077938479
13296908 3 18411139177431228959
14115302 16 17604154804326633079
14386348 63 18202289086644563111
14576447 43 16660648491795779946
15219456 202 17989202659381552424
15375358 24 18202558475830943101
15375462 189 17530969094173463041
15653759 3 18272651242326323675
16752209 62 17895177888932172365
16945 1 18261949644087367580
17804303 29 18412549825280302323
17844478 74 17917710167323840764
18175812 5 18060136556867745117
18186145 218 15213307459978702207
18915474 69 17676212402369611695
19049666 15 17773040752372907925
19422 9 16950284014069805987
19862831 5 16805608083390020359
200 152 16226048877291689340
20279233 1 17988928868465402879
20281407 28 18412269427844640687
20361792 2 17822286937778206357
20645476 183 16805610299820375395
22112679 90 17313380054983635724
22646028 28 17821729455139051331
22854114 59 16989122080082019851
23175994 123 17561091267272383936
232386 152 18114177583717307167
23402539 116 17894349960602152838
23402655 69 14851598873753658815
23557571 272 18340770338875645524
23559900 14 18338800018443881990
23598291 2 16226880030704447797
26918003 58 17275107223826189379
3060560 45 14201395023210221658
3286 77 17632576080445625931
474 4 14835538363410225394
568465 68 17775575246696834134
5902787 121 18261674882397663653
7364860 26 18050294953169166933
74978 22 17969788664817816471
77492 1 17167866335393199637
81228 2 18198357164661040609
9981440 41 16595655449214432572

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
7.65
1.52
1.4
1.65
0.15
-0.26
-3.1
-0.38
1.12
0.08
-1.58
0.08
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.185

> <PUBCHEM_SHAPE_VOLUME>
175.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017501: 2,3,4-Trihydroxbenzophenone

Structure for CHEM017501: 2,3,4-Trihydroxbenzophenone