ContaminantDB: Showing structure for CHEM009135: N-Methyldiethanolamine

7767
  -OEChem-10111911013D

21 20  0     0  0  0  0  0  0999 V2000
    3.0327   -1.2672   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -0.8721   -0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    0.7584    0.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -0.3149   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    0.5835   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.0622   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -0.1974    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.7525    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -0.3281   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -1.3065    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    0.6552   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    1.3811    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    2.8558    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    2.1208   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    2.3221    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -0.2657    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    0.7243    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.8269    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -1.6130   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -1.1811   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -1.7226    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  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
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7767

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
27
33
21
11
30
16
17
1
29
24
34
14
8
26
4
9
7
18
19
28
12
31
5
3
6
32
10
20
22
15
25
23
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
2 -0.68
20 0.4
21 0.4
3 -0.81
4 0.27
5 0.27
6 0.27
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001E5700000002

> <PUBCHEM_MMFF94_ENERGY>
11.9468

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341317938467660288
14128692 85 18335990830226939316
14390081 3 8646773291758329587
20653085 51 7925622349741998190
23552423 10 18187370870198055558
23552449 1 18193835947119798996
23552449 11 18340769363664406793
29004967 10 18412543227741128312

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
4.2
1.61
0.64
0.68
0.83
-0.01
-2.6
0.11
-0.41
0.08
-0.02
0.01
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
262.124

> <PUBCHEM_SHAPE_VOLUME>
98.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009135: N-Methyldiethanolamine

Structure for CHEM009135: N-Methyldiethanolamine