ECMDB: Showing structure for #

440033
  -OEChem-09032121163D

15 14  0     1  0  0  0  0  0999 V2000
   -1.1335   -0.8543   -1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -1.4204    0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.3563   -0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    1.8598   -0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    0.4918    0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2286   -0.1919   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -0.1619    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -0.0795    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.5159    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273   -0.5882    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -0.5506    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    0.9723    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    2.3378    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    1.8536   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -1.8421    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440033

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
10
14
8
11
15
22
13
12
18
6
16
19
4
3
9
5
7
21
17
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
13 0.36
14 0.36
15 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.39
6 0.45
7 0.66
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 anion
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0006B6E100000001

> <PUBCHEM_MMFF94_ENERGY>
9.4882

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.834

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18059584567623396741
18185500 45 18341603849860893758
21040471 1 17274827909027929647
23552423 10 18042692689018814386
24536 1 17749935670671370434
29004967 10 18187086165121076001

> <PUBCHEM_SHAPE_MULTIPOLES>
142.05
2.81
1.29
0.86
0.5
0.34
0.1
-0.37
-0.19
-0.26
-0.02
0.16
-0.18
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
268.598

> <PUBCHEM_SHAPE_VOLUME>
87.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xaf163f28>