ContaminantDB: Showing structure for CHEM025317: Auxin

801
  -OEChem-10012102203D

21 22  0     0  0  0  0  0  0999 V2000
   -3.1373   -0.4826   -0.9682 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0086    1.7026   -0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -2.0611   -0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    0.1149    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -0.5631    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.8477   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -1.8993    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    0.0466    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    1.4594    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895   -0.5319   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    1.7901    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    0.8081   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    0.4639   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -2.7503    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298   -0.6664    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    0.9102    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -2.9434   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    2.2375    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908   -1.2956   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    2.8254    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964    1.0872   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
801

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 0.91
14 0.15
17 0.27
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
3 0.03
5 -0.18
6 -0.15
7 -0.3
8 0.07
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 13 anion
5 3 4 5 6 7 rings
6 4 6 9 10 11 12 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>
0000032100000001

> <PUBCHEM_MMFF94_ENERGY>
19.5653

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.666

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410013217136608694
10608611 8 18337393858566906048
11206711 2 17981333596590782830
11769659 78 12535357753079887780
124424 183 17967811643942126866
12654215 9 18263925449534713868
13380535 76 18339640148232832674
14325111 11 18410013255712095577
14911166 2 18340498802568737270
15279308 100 18336836372128195060
15775835 57 18413673500199140813
16945 1 18340218422576708290
17844478 74 18043270096074572139
18186145 218 18272662237532389144
20653085 51 18410860962287236201
21028194 46 18335426806473554737
21524375 3 18334289894196932995
21947302 44 18334855004513486555
23402655 69 18342171146833090685
23493267 7 17603883199332416488
23559900 14 18199773461140915892
238 59 15804079125244740965
25 1 18336551503874047873
2748010 2 18125173864078903938
528886 8 18411982477037724968
63268167 104 18342743974667681472
81228 2 17547010092349083291

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.9
1.95
0.82
1.27
0.2
0.03
-1.84
-1.19
-0.26
0
0.32
0
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.117

> <PUBCHEM_SHAPE_VOLUME>
137.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025317: Auxin

Structure for CHEM025317: Auxin