ContaminantDB: Showing structure for CHEM007978: Triclopyr methyl ester

94596
  -OEChem-10091916363D

21 21  0     0  0  0  0  0  0999 V2000
   -0.8117   -3.1036   -0.0056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132    0.4847   -0.0122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    2.8173    0.0053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -0.6387    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1150   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347   -1.1456    0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    0.8941    0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558   -0.4045    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    0.4918    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -1.4677   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -1.1785   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    0.1459   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    1.1364    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    0.0250    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032    0.8285   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    1.0960   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    1.0794    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -1.9861   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.2764    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442    1.7784   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2620   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94596

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
47
9
56
4
55
21
62
28
24
13
51
61
17
40
50
57
60
66
14
25
10
16
19
48
33
65
45
52
30
27
15
64
35
18
20
26
2
46
54
11
58
5
53
23
44
8
22
59
42
3
7
41
6
37
29
36
39
31
43
12
32
34
38
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 0.18
13 0.49
14 0.66
15 0.28
18 0.15
2 -0.18
3 -0.18
4 -0.36
5 -0.43
6 -0.57
7 -0.62
8 0.39
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 acceptor
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001718400000001

> <PUBCHEM_MMFF94_ENERGY>
30.9266

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17689999359117677723
10608611 8 18413669106474016056
12173636 292 18410570669457901996
12346645 44 18336546019279912787
12390115 104 18128553578071191241
12500047 106 18341045311218790994
13380535 76 18413672396139662919
13897977 58 18335987540166140820
14325111 11 18410856525517493000
15042514 8 18264494051881874851
15669948 3 18339353175613807954
17834072 32 18265897947514987557
18186145 218 18129671781290397004
193761 8 17618222154167179939
20510252 161 18343304730135784553
20645477 56 18410856581341654816
20645477 70 16845022217209028254
21524375 3 18343018844354124671
21652331 79 18408886230513538192
23366157 5 17754744827421519443
23402539 116 18341887528561925095
23557571 272 18199759213647587726
23559900 14 18343864433721313426
2748010 2 17904769882386044197
3071541 12 17763747585679602087
3545911 37 18411420618359560956
366044 4 18409729564991371523
4214541 1 18410573964241311940
43471831 8 18263079925246298883
474 4 17169277129672451836
474229 33 18410012143975039795
5104073 3 18409449172193244666
57003041 33 18409160001057210101
58051976 378 18412826875950165926
69090 78 18412542115381742679
7364860 26 17908423559119533487
9709674 26 18342182189162672038

> <PUBCHEM_SHAPE_MULTIPOLES>
291.71
9.06
2.58
0.6
9.94
0.76
0
-3.84
0.07
-1.78
0
-0.07
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.406

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007978: Triclopyr methyl ester

Structure for CHEM007978: Triclopyr methyl ester