ContaminantDB: Showing structure for CHEM042568: Tritosulfuron

11657899
  -OEChem-10101914353D

38 39  0     0  0  0  0  0  0999 V2000
    2.8806   -0.3235   -1.6612 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    2.8153    1.1785 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    2.1835   -0.8829 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.2152    0.0223 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    2.8515    0.1208 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4557    1.4142   -0.4941 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126    1.5846    1.6046 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -1.6284   -2.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    0.6921   -2.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -1.6544   -0.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -2.9373    0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.3312   -1.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    0.3788   -0.6786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    0.9820   -0.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.3174   -0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928   -0.7341    0.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898   -0.5874   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    0.4828    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -1.8968    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    0.2435    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    1.8965    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -2.1361    1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170   -1.0659    2.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -0.4341   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -0.0064   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.5422    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -1.6084    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890    1.5763    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217   -3.8596    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -2.7528   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    1.0611    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    1.3486   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -3.1554    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557   -1.2526    3.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    1.3796   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -3.6741    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -3.8301   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -4.8649    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  7 28  1  0  0  0  0
 10 24  2  0  0  0  0
 11 27  1  0  0  0  0
 11 29  1  0  0  0  0
 12 24  1  0  0  0  0
 12 32  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 35  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 25  2  0  0  0  0
 15 27  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 26 28  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11657899

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
112
38
78
7
91
81
110
18
92
125
70
35
121
52
27
61
32
62
71
103
30
114
96
94
10
82
20
111
44
37
31
113
84
116
17
19
85
75
15
80
33
41
50
107
21
90
45
100
123
28
74
118
36
83
89
128
87
120
119
11
79
124
53
99
108
16
77
12
25
48
72
4
73
51
26
6
93
34
42
56
102
97
117
23
22
127
67
109
49
104
105
5
106
68
122
40
47
88
76
46
2
59
65
3
39
8
58
101
54
60
57
64
86
98
13
63
24
95
69
43
126
66
55
115
29
14
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.45
10 -0.57
11 -0.36
12 -0.79
13 -0.55
14 -0.62
15 -0.62
16 -0.62
17 -0.01
18 -0.14
19 -0.15
2 -0.34
20 -0.15
21 1.16
22 -0.15
23 -0.15
24 0.87
25 0.74
26 0.48
27 0.7
28 1.16
29 0.28
3 -0.34
30 0.15
31 0.15
32 0.42
33 0.15
34 0.15
35 0.37
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 12 donor
1 13 donor
1 8 acceptor
1 9 acceptor
3 14 16 26 cation
3 15 16 27 cation
6 14 15 16 25 26 27 rings
6 17 18 19 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00B1E2AB00000001

> <PUBCHEM_MMFF94_ENERGY>
48.4591

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.659

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18413105057098891154
10928967 22 12901547953068944017
11405975 8 18408038507195884883
12107183 9 18263353699014072546
12403259 118 18201426030278091706
12422481 6 17386567943175549655
12616971 3 17313101947340256739
12633257 1 18335412444198018402
13583140 156 18189594185830903910
13782708 43 13190350088895721393
14223995 32 17759515574067975125
14251758 9 16805595920369744511
14347332 77 8790888475987474747
14528608 73 12823288001006025067
15250474 111 18262227940767635034
17818456 19 18261675874482387541
1813 80 16225765220265903511
19377110 9 17823427161316760243
20554085 129 18198892631803790401
20715895 44 18199745843578140057
21033648 29 17561084721668189865
21065198 48 18261950846799562090
21421861 104 18114176424545733088
21859007 373 17533483548839493197
23503953 91 18334010575288666550
23559900 14 18130239150633797974
3117164 225 18335978684059575747
341906 21 18272934937774843602
3633792 109 17969759970574316311
3680242 22 18339927004645310217
495365 180 17346319258856859110
5104073 3 18335424582071002987
57816373 69 18051116017704305538
6823239 73 18200891633789520166
8509985 295 18342168947593622200
960060 61 9151169874502631152

> <PUBCHEM_SHAPE_MULTIPOLES>
508.63
14.89
3.25
1.8
14.05
1.13
-0.16
-4.83
5.75
1.82
0.63
-3.11
0.17
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1078.706

> <PUBCHEM_SHAPE_VOLUME>
286.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042568: Tritosulfuron

Structure for CHEM042568: Tritosulfuron