ContaminantDB: Showing structure for CHEM015533: Ethanamine, 2,2'-[1,2-ethanediylbis(oxy)]bis-

70248
  -OEChem-10091910553D

26 25  0     0  0  0  0  0  0999 V2000
   -1.7780   -0.3699   -0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    0.3707   -0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4055    0.2429    0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052   -0.2438    0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    0.4452   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -0.4452   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.4138    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.4134    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -0.5177   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    0.5175   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    1.0977   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    1.0873    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -1.0974   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -1.0873    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    1.0338    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842    1.0713   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -1.0334    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -1.0709   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -1.1431   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175   -1.2018    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425    1.1429   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    1.2016    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4424    0.7978    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1955   -0.3994    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -0.7987    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    0.3980    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  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
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70248

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
59
126
50
98
121
64
87
103
60
44
10
20
63
19
122
149
7
150
76
146
5
29
142
48
100
56
88
102
42
78
152
9
17
31
52
113
151
67
138
106
1
25
135
111
129
119
123
13
133
14
35
80
49
72
6
65
43
115
45
96
28
132
112
77
16
124
40
125
12
92
140
11
144
24
108
95
51
127
128
105
37
27
130
86
145
69
137
41
136
36
117
21
38
81
116
26
74
118
57
39
114
46
61
34
68
8
109
71
58
131
110
75
141
94
66
107
83
79
30
148
84
97
18
4
89
93
120
139
23
134
82
3
54
15
33
143
91
47
99
85
147
53
90
73
70
55
32
22
62
104
101

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.27
2 -0.56
23 0.36
24 0.36
25 0.36
26 0.36
3 -0.99
4 -0.99
5 0.28
6 0.28
7 0.28
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001126800000002

> <PUBCHEM_MMFF94_ENERGY>
4.9813

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088958046215
14123238 8 18410575088958046244
17834072 33 18342738571604143300
17834076 25 18410293609691643011
20645477 70 18200596882905789406
20719005 15 18410292514733464868
22485316 2 18410008836465184451
23402539 116 18342733027291844789
366044 4 18410292518786300378
42788 4 18410856564151093157

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
11.96
0.75
0.58
0
0
0
0
-0.12
0
0
0
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.4

> <PUBCHEM_SHAPE_VOLUME>
120.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015533: Ethanamine, 2,2'-[1,2-ethanediylbis(oxy)]bis-

Structure for CHEM015533: Ethanamine, 2,2'-[1,2-ethanediylbis(oxy)]bis-