ContaminantDB: Showing structure for CHEM007183: 1-PHENYL-1-PROPANOL

70118
  -OEChem-10091908563D

14 14  0     0  0  0  0  0  0999 V2000
    3.5307   -0.0001    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    1.2081   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    0.0001    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -2.1580   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    2.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -2.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    2.1570   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764    0.0003    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  3  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70118

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.15
11 0.15
12 0.15
13 0.15
14 0.18
2 0.07
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 0.18
8 -0.07
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000111E600000001

> <PUBCHEM_MMFF94_ENERGY>
15.3219

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410294709234919312
11062470 55 16877662357254646117
12032990 46 18410582777060581166
14325111 11 18410856602642281505
15310529 11 16588293973862606346
16945 1 18410575084726375942
193761 8 17690280408970643014
20201158 50 18334295353395752379
21040471 1 18194683893500750213
21293036 1 18408890646013822556
23235685 24 18410569600137547976
23402655 69 18195227950853594205
23552423 10 18045788879471575310
2748010 2 18122628524398228508
29004967 10 18334298651846031841
5084963 1 18343584044532734121
528886 8 18411976974905193275

> <PUBCHEM_SHAPE_MULTIPOLES>
187.09
4.94
1.26
0.62
1
0
0
0
0
-0.26
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
379.375

> <PUBCHEM_SHAPE_VOLUME>
104.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007183: 1-PHENYL-1-PROPANOL

Structure for CHEM007183: 1-PHENYL-1-PROPANOL