ContaminantDB: Showing structure for CHEM004757: ANISYL ALCOHOL

21622
  -OEChem-10091907503D

20 21  0     0  0  0  0  0  0999 V2000
   -2.1948    1.2529   -0.1988 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -1.6913    0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -1.0562    0.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -1.0678    0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -0.1309    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    1.1939   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -0.4115    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    2.2444   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    0.6294    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    1.9394   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -0.4421    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -2.4602   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    3.2696   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.4189    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    2.7380   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330   -0.5565   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -2.0714    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -2.5749   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679   -3.4519   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -1.9927   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21622

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.08
10 -0.15
11 0.46
12 0.28
13 0.15
14 0.15
15 0.15
16 0.4
17 0.4
2 -0.36
3 -0.57
4 -0.88
5 0.23
6 0.04
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 donor
3 3 4 11 cation
5 1 3 5 6 11 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000547600000001

> <PUBCHEM_MMFF94_ENERGY>
33.2988

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18194964264834409268
11471102 20 18265046006765932477
12423570 1 12533048756849131216
12524768 44 18338793403624514053
13380535 76 18191019216992727187
15001771 113 18269282261447617488
161256 15 18409169904539611948
16945 1 18338236084526399985
17990270 104 18410008814710565315
193761 8 18338234839012511248
19973954 147 18410009910206969497
20201158 50 18334852870167948035
20588541 1 18262241143501747393
20645476 183 16809550004828275228
20645477 70 18337664321975691031
20871998 22 18340488842165420954
21040471 1 17616815873941527264
21501502 16 18409730638527376169
2334 1 18409446955837008281
23552423 10 18261676986694131861
23559900 14 17188966827632031190
241688 4 18120937209205845872
2748010 2 18337384929324363093
528886 8 18049718813006870905
7364860 26 18342458157695325160
81228 2 17690841160037965632

> <PUBCHEM_SHAPE_MULTIPOLES>
234.97
3.9
2.57
0.68
2.14
0.07
-0.04
1.5
-0.1
-1.33
-0.34
-0.11
0.08
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
495.344

> <PUBCHEM_SHAPE_VOLUME>
134.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004757: ANISYL ALCOHOL

Structure for CHEM004757: ANISYL ALCOHOL