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164533
  -OEChem-10081916243D

14 13  0     0  0  0  0  0  0999 V2000
    0.3886   -1.2477    0.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.0592   -1.4335 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1899   -0.7001    0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -1.1317   -0.1555 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7018    1.1375   -0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    1.1510    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.8735    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -0.1086    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -0.0074   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -0.0256   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    1.7921    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.6734   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    1.8275    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    0.4071    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2   2  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
164533

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
2
12
14
4
10
11
3
7
6
9
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.95
2 -0.9
3 -0.9
4 -0.9
5 -0.9
6 0.06
7 -0.11
8 0.36
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 3 9 anion
3 4 5 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000282B500000001

> <PUBCHEM_MMFF94_ENERGY>
10.5178

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.65

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18041273288216113917
12932764 1 17095523959127071160
14325111 11 18408889533459167120
14390081 3 15574711391542116477
15310529 11 18343866614815782461
20653085 51 16950568731346139053
21293036 1 18187651340041649236
23552423 10 18267590113047175874
29004967 10 18410572890145923897
5084963 1 17603875489575878490

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.57
1.19
0.87
0.16
0.07
-0.19
-0.76
-0.48
0.34
0.14
-0.42
0.01
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
344.613

> <PUBCHEM_SHAPE_VOLUME>
104.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xa2613c9c>