T3DB: Showing structure for T3D3969: Diethylphosphate

654
  -OEChem-09042100263D

20 19  0     0  0  0  0  0  0999 V2000
    0.0173   -1.0538    0.0603 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -0.0895    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.0473   -0.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -1.7551   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -2.0235    1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    0.8691   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    0.8165    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    1.6275    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    1.6561   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    1.5619   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    0.3595   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    1.4607    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    0.2162    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    2.3757   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    0.9421    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    2.1305    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.3337    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    1.0179   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    2.2476   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -2.5189   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
654

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.51
2 -0.55
20 0.5
3 -0.55
4 -0.77
5 -0.7
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
1 5 acceptor

> <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>
0000028E00000001

> <PUBCHEM_MMFF94_ENERGY>
-12.2535

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.159

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18340207397432972361
170605 34 18340210687372451441
18342897 96 18339360880558069524
20653085 51 18271254892834945772
21040471 1 18342172288919701872
21524375 3 18411417314870587152
23211744 41 18337971033546690963
23552449 1 17689716780480993240
23552449 11 17903074435081538569
54338 74 17756127243985916852

> <PUBCHEM_SHAPE_MULTIPOLES>
165.59
3.64
2.22
0.95
0.01
0.6
-0.07
-3.52
0.05
-0.05
0.06
0.02
0.43
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.635

> <PUBCHEM_SHAPE_VOLUME>
111.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D3969: Diethylphosphate

Structure for T3D3969: Diethylphosphate