ContaminantDB: Showing structure for CHEM009749: Dipentaerythritol

31352
  -OEChem-10091909563D

39 38  0     0  0  0  0  0  0999 V2000
    0.0001    0.0000    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.4648   -0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.0127    0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -2.4512   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    2.4512   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -2.4648   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976   -0.0126    0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -0.0097   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594    0.0097   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.0292    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747    0.0293    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    1.2691   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.0067    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -1.2505   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058    1.2506   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -1.2691   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.0067    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    0.8375    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.9294    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.8374    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    0.9295    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    1.2743   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    1.3044   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -0.8984    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    0.8704    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -1.2615   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -1.2530   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    1.2531   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    1.2614   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -1.2744   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.3044   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    0.8983    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -0.8705    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    3.2077   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108    0.0128    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -3.1905   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    3.1905   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -3.2077   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109   -0.0128    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  1  0  0  0  0
  3 35  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 38  1  0  0  0  0
  7 17  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  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
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31352

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
16 0.28
17 0.28
2 -0.68
3 -0.68
34 0.4
35 0.4
36 0.4
37 0.4
38 0.4
39 0.4
4 -0.68
5 -0.68
6 -0.68
7 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00007A7800000001

> <PUBCHEM_MMFF94_ENERGY>
49.3363

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.982

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18270682085816120455
10922523 26 18338517417615988341
11715629 250 18335700567647232564
12173636 292 18270117882190879157
12251169 10 18410573985151451311
12500047 106 18270389508332410556
12932764 1 18409453582808028667
13296908 3 18337674092239772994
15375358 24 15698000738413291755
17802600 8 18114178635720946861
18186145 218 18201164251937043518
18522853 276 18259984868322044913
19050596 39 18411138081866473706
20279233 1 15697725886265588991
20645477 56 18411132503073513713
23402539 116 18114173168195605715
23557571 272 18059858341998416184
23559900 14 18343300336384233926
45790113 53 18339366249630958775
58051976 100 18412830213203344135
58051976 378 18412823603185313614
69090 78 18413669102274091691
74978 22 18338517439085543540
93112 12 18410573963676614901
9709674 26 18411422816829500279

> <PUBCHEM_SHAPE_MULTIPOLES>
308.77
8.46
2.15
1.03
0
0
0.01
0
0.77
0
-0.55
0
0
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.324

> <PUBCHEM_SHAPE_VOLUME>
185.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009749: Dipentaerythritol

Structure for CHEM009749: Dipentaerythritol