ContaminantDB: Showing structure for CHEM016666: Dibromomannitol

656655
  -OEChem-10131908573D

24 23  0     1  0  0  0  0  0999 V2000
    4.8462    0.1225    0.0830 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -0.2322    0.1423 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -1.3538    1.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.3589    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    1.0428   -1.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -0.9452   -1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -0.4578   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6132    0.4811   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9885    0.2314    0.0188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9861   -0.2145   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1187   -0.7919    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    0.7585    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -1.0675   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.1079   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    0.8794    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -0.9249    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -1.4347   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900   -1.4019    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    1.3824    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    1.3822   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -0.8179    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    2.1495    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    1.7928   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -1.7245   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656655

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
44
41
15
14
43
11
32
4
5
24
39
42
23
22
36
26
18
13
27
10
38
34
28
45
6
31
16
17
3
29
21
9
40
30
25
37
35
7
33
12
46
19
8
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 0.28
11 0.23
12 0.23
2 -0.23
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
000A050F00000001

> <PUBCHEM_MMFF94_ENERGY>
26.1317

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14979955865321987791
11401426 45 18409725166812738188
13690532 89 18040434365555930018
14123238 8 18410856563940044662
14993402 34 17967536761940707910
17834076 25 14836405834723072602
18175812 5 16298396785443987947
18186145 218 18187075187353394436
187816 3 18410295813220869170
190213 19 18411419497146119935
20279233 1 15482675696949673972
20645477 70 18189052010856384554
21119208 17 18413107247151890892
21293036 1 17676207966090095782
22485316 2 13398629441787609516
23402539 116 17703783704508186229
23402655 69 18114736050009669405
23557571 272 16773806861625677304
23559900 14 17775280574308827170
366044 4 18113337518300566602
57812782 119 15791731901362966289

> <PUBCHEM_SHAPE_MULTIPOLES>
235.36
8.97
1.12
0.94
0.05
0.01
-0.06
-0.2
-0.04
0.02
0.1
-0.05
0
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.265

> <PUBCHEM_SHAPE_VOLUME>
158.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016666: Dibromomannitol

Structure for CHEM016666: Dibromomannitol