ContaminantDB: Showing structure for CHEM009574: Platinum oxide (PtO)

70961
  -OEChem-10091909543D

19 19  0     0  0  0  0  0  0999 V2000
   -0.6856    2.2579   -0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    1.4269    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   -0.8380   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -1.3826   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -0.0637   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    0.9450   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    0.2457   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721    0.5763    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -0.7708    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -1.7026    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -0.6941    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    1.3328    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -1.7800   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -1.0814    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -2.7660    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -0.7271   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870   -1.5284    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    0.2539    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    2.3698   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70961

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.16
11 0.3
12 0.15
13 0.37
14 0.15
15 0.15
19 0.45
2 -0.57
3 -0.73
4 -0.62
5 0.4
6 0.08
7 0.54
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0001153100000001

> <PUBCHEM_MMFF94_ENERGY>
24.9286

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18337114557139111235
12524768 44 18341617069865143983
13024252 1 16226053266816785515
14325111 11 18410856568282582116
16945 1 18338798914130942799
20201158 50 18343582919367561542
20871998 184 18273496771031707863
21040471 1 18050286959881100773
23402539 116 18201427057186498581
23552423 10 18188209921892017694
23559900 14 18270113510330675738
241688 4 18409728486690667513
2748010 2 18339076115609815351
369184 2 18342455975836101547
5084963 1 18273493451032219081
7364860 26 18198062676070365168

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
4.45
1.82
0.58
3.2
0.46
0
-1.3
0.01
-0.51
0
-0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.862

> <PUBCHEM_SHAPE_VOLUME>
115.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009574: Platinum oxide (PtO)

Structure for CHEM009574: Platinum oxide (PtO)