ContaminantDB: Showing structure for CHEM005560: ETHYL P-ANISATE

60979
  -OEChem-09042104473D

25 25  0     0  0  0  0  0  0999 V2000
   -2.4385   -0.4780   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -0.1255    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    1.8056    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    0.4774   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    1.5712   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387   -0.8190   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    0.0721    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    1.3686    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    0.6888   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -0.3423    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -1.7205    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -1.4768    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    2.5899   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -1.6964   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    2.2245    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   -2.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    0.2070    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    0.2077   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822   -1.6541    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -2.2886   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -2.2893    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -2.0052   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -2.0053    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -1.4470    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60979

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
12
6
9
10
11
13
4
7
3
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.63
11 0.28
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.36
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000EE3300000001

> <PUBCHEM_MMFF94_ENERGY>
39.7446

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10953456331960558231
11543360 7 15792024405963684942
11769659 78 18410571781838509569
11806522 49 18408603686163505590
12032990 46 18412547583128142654
13288520 33 18340208492754855134
13690532 89 18409448081208370426
14252887 29 17846788394677927222
14325111 11 18410575059278617856
15477762 27 18409449215116406556
177051 138 18411136952295382107
18186145 218 17458898336424555237
19422 9 18409736136106562172
200 152 18202274810763816005
20201158 50 18335140903607413403
20645477 70 18336261335994553367
20871998 22 18129390314877468422
21267235 1 18411145718814581462
21501925 9 18410285922043139664
221490 88 18118409672629069691
22959321 4 18338799017394728753
23402539 116 18409160004803596495
23402655 69 18408600353648796237
2871803 45 18260541243149846007
3286 77 18409445903659971044
3312278 4 18268710515285213873
5104073 3 18413388726365677273
7364860 26 18269273633275460360
76465 3 18260538996655227170
8809292 202 18187651357322174259

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
7.83
1.79
0.59
2.66
0.17
0
-4.58
0
0.21
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.838

> <PUBCHEM_SHAPE_VOLUME>
145.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005560: ETHYL P-ANISATE

Structure for CHEM005560: ETHYL P-ANISATE