ContaminantDB: Showing structure for CHEM007973: 2,4-D methyl ester

1488
  -OEChem-10091909183D

22 22  0     0  0  0  0  0  0999 V2000
   -0.5790   -2.5957    0.1262 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775    0.4649    0.6727 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -0.0332   -0.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    0.8671    0.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -1.0074   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    0.0597   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059    0.7762   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.0532   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    1.2976   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -0.9282    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    1.4225   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    0.3098    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425    0.0828   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    0.3371    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    1.7367   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    0.9210    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    2.1720   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -1.7954    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    2.3929   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    0.2008   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425   -0.6092    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    1.0556    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1488

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
40
47
44
31
46
56
28
10
33
54
55
17
32
30
45
34
50
27
36
22
2
38
35
24
53
15
52
25
9
20
37
39
16
21
14
7
19
8
23
43
18
42
41
13
4
6
26
3
5
29
11
49
12
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.66
14 0.28
17 0.15
18 0.15
19 0.15
2 -0.18
3 -0.36
4 -0.43
5 -0.57
6 0.08
7 0.34
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 5 acceptor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000005D000000001

> <PUBCHEM_MMFF94_ENERGY>
34.1405

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18408326583795707741
11401426 45 18409728461574906845
12119455 92 17632577137007626525
12251169 10 18335701667348556508
12500047 106 18343014527911940306
13551218 46 18041268860453479138
15042514 8 18262242243562586179
15048467 5 14979963545477946017
15219456 202 18272654510981137014
16945 1 18261974972284777285
17846911 113 18412265034451890433
18186145 218 18200881677474903532
20279233 1 18344149198210436822
20510252 161 18342176618278755297
20528008 55 18342173388294082181
20645464 45 18272090512818221079
20645477 56 18410854373723248372
20645477 70 17060064696942687150
21119208 17 11527947867676399136
21501502 16 18122064470543565564
21618674 25 17917708011360950018
21637258 2 15140961815902111193
22926399 37 14117517666204221930
23402539 116 18341604941357470285
23559900 14 18342185457917016966
257057 1 17404859740453383231
2748010 2 17899990326825514093
366044 4 18410292510665571827
42 15 18186522102792249840
43471831 8 18115025199798084555
449060 50 18413387648851319436
465052 167 17095823100053200891
5104073 3 18191594051727058819
58807428 26 18334581213608269931
69090 78 18343017804871870919
7364860 26 18124882248632192719

> <PUBCHEM_SHAPE_MULTIPOLES>
274.25
8.98
1.75
0.81
6.15
1.15
-0.03
-2.4
-3.05
-0.67
0.05
0.1
-0.06
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.31

> <PUBCHEM_SHAPE_VOLUME>
164.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007973: 2,4-D methyl ester

Structure for CHEM007973: 2,4-D methyl ester