ContaminantDB: Showing structure for CHEM008962: Boric acid (H3BO3), compd. with 2,2',2''-nitrilotris[ethanol]

7618
  -OEChem-09042104413D

25 24  0     0  0  0  0  0  0999 V2000
    0.5368   -3.6188   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155    1.3447   -0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    2.2612   -0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.0065    0.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -1.3617   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    0.8986   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.4738   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -2.3015    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    0.4419    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    1.8552    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -1.4276   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -1.7660    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    0.9675   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    1.9206    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    0.4824   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -0.1550    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -2.3067    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -2.0799   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    0.4297    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -0.5367   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    1.8499    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132    2.6318   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -4.2023    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    1.0427    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    2.2953   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  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  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  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>
7618

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.28
2 -0.68
23 0.4
24 0.4
25 0.4
3 -0.68
4 -0.81
5 0.27
6 0.27
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 cation

> <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>
00001DC200000001

> <PUBCHEM_MMFF94_ENERGY>
14.9972

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410011009438905708
19021347 4 18266458887275189834
20645477 70 18264480690812876463
20711985 344 17690269839209167074
21040471 1 18266461086409604844
23552423 10 18341327782680486533
23552449 1 17402610148046659332
7364860 26 18267302036816397081
81228 2 17618222153344221440

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
3.55
3.51
0.64
2.12
3.57
0.01
-3.59
-0.04
-2.11
-0.04
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
330.931

> <PUBCHEM_SHAPE_VOLUME>
119

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008962: Boric acid (H3BO3), compd. with 2,2',2''-nitrilotris[ethanol]

Structure for CHEM008962: Boric acid (H3BO3), compd. with 2,2',2''-nitrilotris[ethanol]