ContaminantDB: Showing structure for CHEM003652: Ethylene oxide/propylene oxide copolymer

22895896
  -OEChem-12252223463D

29 28  0     1  0  0  0  0  0999 V2000
   -1.1890    0.3162   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    0.1439   -0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -1.5589    0.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    1.3018    0.3787 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9260    1.4137   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -0.1947    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    2.6239    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -1.2366   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    0.1929   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -1.8190    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -1.1831   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    0.9827    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    1.7074   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    2.1603    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    0.6042    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -0.6570    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    2.8828   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    2.5864    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    3.4352    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -0.7862   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -2.0383   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    0.5060   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651    0.9145    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -2.3068    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531   -1.0393    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017   -2.5655   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491   -1.1813   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -1.9273   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -2.4421    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22895896

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
3
92
88
6
29
104
124
82
122
108
9
38
61
83
100
76
5
27
107
58
72
97
126
41
20
109
74
93
99
10
48
120
40
22
89
52
128
131
59
75
46
130
11
35
4
113
68
44
73
66
60
112
95
110
23
64
132
56
94
77
17
18
119
118
53
63
62
57
19
71
121
127
129
115
54
90
102
80
33
55
42
86
116
70
85
96
81
21
91
117
125
79
105
7
8
36
45
78
13
15
32
39
50
67
2
65
133
87
114
49
14
103
16
111
43
84
26
31
30
25
12
37
101
34
123
47
24
106
51
69
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
11 0.28
2 -0.56
29 0.4
3 -0.68
4 0.28
5 0.28
6 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
015D5D1800000001

> <PUBCHEM_MMFF94_ENERGY>
15.4643

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18408322181158947148
12932764 1 17823992121652674660
14251710 61 18413113840122362814
14252887 29 17988094399084846614
177051 138 18412546505059878350
18342897 69 18411137991735444600
20281407 28 18343024393124732608
20645477 70 18194113243288470735
20653085 51 9151174281112969524
20671657 53 17821444681368787060
20711985 365 18411702067308232469
20871998 184 18060419066884198957
20871998 22 18340483486446711017
22485316 2 18411417349456769647
22959321 94 18411419466654204579
23500284 5 18411420579177302299
3086196 2 18342168921728626024
94968 8 18336267954401999822

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
7.21
2.43
0.77
0.04
1.07
-0.05
-6.68
-0.11
0.87
-0.29
-0.23
-0.14
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.563

> <PUBCHEM_SHAPE_VOLUME>
135.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003652: Ethylene oxide/propylene oxide copolymer

Structure for CHEM003652: Ethylene oxide/propylene oxide copolymer