ContaminantDB: Showing structure for CHEM002110: Pamidronate

4674
  -OEChem-09042101083D

24 23  0     0  0  0  0  0  0999 V2000
   -0.8485    1.4894    0.2780 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -1.6451    0.2688 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -0.0608   -1.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.5884   -0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    1.1387    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -1.6463    0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -2.6878   -0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    1.9205    1.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -1.9326    1.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    0.4153   -0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.0008   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    0.1674   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    0.2536    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -0.6694   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    1.0684   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    1.1028    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -0.6493    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243   -0.8241   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    3.5028   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    1.7885    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -2.4179    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -3.6483   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    1.2517   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -0.3655   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4674

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.24
10 -0.99
11 0.28
13 0.27
18 0.4
19 0.5
2 1.24
20 0.5
21 0.5
22 0.5
23 0.36
24 0.36
3 -0.68
4 -0.77
5 -0.77
6 -0.77
7 -0.77
8 -0.7
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 cation
1 10 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 4 5 8 anion
4 2 6 7 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000124200000001

> <PUBCHEM_MMFF94_ENERGY>
-48.7227

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.986

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10883970624569237845
13024252 1 13406787835477561580
137420 1 15072519218037035179
16945 1 18186522068458800725
20871998 184 18340215184108096086
5084963 1 18051996726401161468
528862 383 17901941946267589632
54338 74 18190185765725109336
5706482 22 18120918543525923080
81228 2 18337962310636807496

> <PUBCHEM_SHAPE_MULTIPOLES>
229.17
3.01
2.74
1.31
2.99
0.42
-0.02
-0.6
-0.26
-1.35
-0.15
-0.14
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.482

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM002110: Pamidronate

Structure for CHEM002110: Pamidronate