ContaminantDB: Showing structure for CHEM008113: Edifenphos

28292
  -OEChem-09042104043D

34 35  0     0  0  0  0  0  0999 V2000
    1.7190    0.4681    1.9481 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    0.4645    1.9467 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.3523    0.7210 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.0514   -0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    1.5231   -0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.3904    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    0.3882    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -2.2893    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934    1.5644    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -0.8463    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -0.8446    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    1.5632    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -3.4163   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    1.5035   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -0.9058   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -0.9057   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485    1.5038   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    0.2684   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418    0.2693   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -2.3629    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -2.3631    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    2.5362    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -1.7736    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -1.7713    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    2.5345    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -4.3892    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -3.3518   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -3.3518   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    2.4176   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -1.8669   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675   -1.8671   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063    2.4187   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809    0.2209   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842    0.2230   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28292

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
10
5
16
4
18
14
15
13
20
17
19
9
8
11
12
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.35
10 -0.15
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.35
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 1.47
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.55
5 -0.7
6 0.1
7 0.1
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 6 9 11 14 16 18 rings
6 7 10 12 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00006E8400000001

> <PUBCHEM_MMFF94_ENERGY>
32.48

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18333731325221053304
11543360 7 18409167739865701337
12596602 18 11891338638326482765
12633257 1 13984663693610887598
12670546 177 18342459239821414164
12969540 114 17968088750557341382
1420 369 14836402544889257525
14251751 93 18131623504750932047
14251757 5 18124597736792058511
14528608 73 18333728026664863357
14993402 34 18408886269226058504
15239154 128 15357697487301748860
16752209 62 18131352973229299506
17349148 13 17632589252931078724
1813 80 13901907834043898777
18186145 218 18131070449969429616
19784866 140 17346596370547515187
19784866 170 11746932075379021360
19862831 5 17989201525816141601
20681677 274 10086763019345098813
22393880 68 18200581532607647053
23402539 116 17418104191138219944
23557571 272 15864653681971388899
23559900 14 18123455091018426483
26918003 58 11311783821715863064
3286 77 17275099505727650480
3472631 163 17096073694304893125
5924683 9 8213846073501779625
633830 44 17632294583899452169
960060 61 18411138022122248484

> <PUBCHEM_SHAPE_MULTIPOLES>
390.82
10.83
2.36
1.57
0.03
2.05
0.45
-2.97
-5.88
0
-0.32
0
-0.35
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
765.904

> <PUBCHEM_SHAPE_VOLUME>
235

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008113: Edifenphos

Structure for CHEM008113: Edifenphos