ECMDB: Showing structure for #

457
  -OEChem-09232116023D

19 19  0     0  0  0  0  0  0999 V2000
    2.8857   -0.6571   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    0.5298   -0.0014 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3356    1.5691    0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -0.1307    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -0.7442   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -1.4628    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.7775    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    1.5950   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    0.2175    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    1.9241    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -0.9286    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -2.2725    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -2.8118    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    2.3345   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    1.1951   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    2.0444    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    2.3382    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136    1.8411   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
457

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.54
11 0.15
12 0.15
13 0.15
14 0.15
18 0.37
19 0.37
2 -0.21
3 -0.8
4 0.09
5 0.21
6 0.21
7 -0.15
8 -0.15
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 donor
6 2 4 5 6 7 8 rings

> <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>
000001C900000001

> <PUBCHEM_MMFF94_ENERGY>
31.194

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18338794494978990287
14325111 11 18410573980888301248
16945 1 18338797805992509123
193761 8 14807977296025274758
19973954 147 18338518654772505652
20653085 51 18338528472904064760
20871998 184 18128262383409156559
21040471 1 18410573950902547523
23235685 24 18339636720632587625
23552423 10 18260829358019330790
241688 4 16322595563176638395
2748010 2 18411139164198206461
369184 2 18341612671718412506
5084963 1 18273495684399447178

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.79
1.84
0.59
1.04
0.1
0
-1.24
0.01
-0.59
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
394.856

> <PUBCHEM_SHAPE_VOLUME>
109.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xb47423a4>