ContaminantDB: Showing structure for CHEM007687: O-TOLYL ACETATE

10778
  -OEChem-09042104173D

21 21  0     0  0  0  0  0  0999 V2000
    1.2123    0.1077   -0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    0.3990    1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -0.9991   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.1614   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -0.9258    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    1.3951   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -2.3282   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    0.3080    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    1.4685   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.2428    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    0.1707   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -1.8205    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    2.3033   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -3.1516   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -2.4709   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -2.4095    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    0.3654    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    2.4292   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.7965   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    0.2712    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    0.9872   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10778

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
9
11
15
19
20
7
8
18
3
4
13
16
1
17
14
6
5
10
21
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.66
11 0.06
12 0.15
13 0.15
17 0.15
18 0.15
2 -0.57
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00002A1A00000002

> <PUBCHEM_MMFF94_ENERGY>
30.4248

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410855499099528105
12423570 1 11430723779750004599
13024252 1 14345788353484067957
14325111 11 18410577249548252740
14993402 34 18187364358779650405
15076042 46 18188481368178049760
15775835 57 18341052934395202099
16945 1 18409167714433195613
20645464 45 18059560430308068088
20653085 51 15841550786113149937
20871998 184 18269845383157792583
21040471 1 18337959991254247319
23235685 24 18409165476502241269
23552423 10 17538573509775097589
2748010 2 17974581199769476525
369184 2 17703785942185945833
5084963 1 18131073752851936321
53812653 166 18271530788728325305
54338 74 18121201336936196263

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.25
1.72
0.85
2.56
0.79
-0.15
-0.94
-0.39
-0.77
0.13
0.29
-0.08
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.647

> <PUBCHEM_SHAPE_VOLUME>
122.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007687: O-TOLYL ACETATE

Structure for CHEM007687: O-TOLYL ACETATE