ContaminantDB: Showing structure for CHEM043649: 4:2 FTOH

17957376
  -OEChem-10101915123D

21 20  0     0  0  0  0  0  0999 V2000
   -0.2307    1.8399    0.7661 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    0.7420    1.9792 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -0.2878    2.0793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -1.6252    1.1544 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    1.8334   -0.2452 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    0.7825   -1.5191 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -1.1028   -1.3175 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -1.8423    0.1523 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -0.3192   -1.5210 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -1.6467   -0.5895 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    1.4834   -0.9010 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883    0.6699    0.5442 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    0.0256   -1.5311 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -0.5760    0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811    0.6793    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -0.4838    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    0.6865   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694   -0.7507   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -0.4716   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293    0.3635   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -1.3377    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17957376

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.68
15 0.68
16 0.68
17 0.68
18 0.68
19 0.96
2 -0.34
20 1.02
21 0.4
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 acceptor
1 14 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0112020000000001

> <PUBCHEM_MMFF94_ENERGY>
10.5317

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18336268929391166121
10863032 1 18338233885413285404
11132069 177 12468936324249280629
12423570 1 11606428928813188578
12491281 212 18114753633067877765
12654903 92 18187365445427696237
12696612 119 7997974582847294734
12808571 1 15357987719679619078
13024252 1 17386304154378128883
13299463 15 18055078923591554270
144361 1 18336827472533789080
14817 1 16815141063734873473
15309172 13 11891334270165062760
15557651 10 15285359513466613775
15775835 57 18412271648384891917
16945 1 18337391543505336214
18186145 218 18334016102985241276
19837323 101 17240771717325797123
21501502 16 18337111296868160125
22802520 49 18260835924781505905
23419403 2 14033071131605947488
23559900 14 18409445878723461178
25 1 17822578200563397550
2748010 2 18265052624798728666
296302 2 17560792243333452720
430814 3 15140960651390785047
5084963 1 18337956791461582571
528886 8 17894628136785510446
549884 4 18261106378830047621

> <PUBCHEM_SHAPE_MULTIPOLES>
311.16
4.34
1.56
1.56
0.04
0.14
-0.14
-0.89
0.96
-0.16
-0.09
0.18
0.09
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.594

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043649: 4:2 FTOH

Structure for CHEM043649: 4:2 FTOH