ECMDB: Showing structure for #

753
  -OEChem-02282313203D

14 13  0     0  0  0  0  0  0999 V2000
    0.0235   -1.3493    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.0044   -0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -0.0097   -0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0124   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    0.6980    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637    0.6778    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -0.0966   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    0.7187    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    1.7246   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.7136   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.6670    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -1.3033    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -0.9155    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    0.4634    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
753

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
3
8
5
2
7
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.4
13 0.4
14 0.4
2 -0.68
3 -0.68
4 0.28
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000002F100000001

> <PUBCHEM_MMFF94_ENERGY>
7.8462

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.463

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18261115187881759708
20096714 4 18411981373004497288
21040471 1 18409165532368289128
5460574 1 8358261440540177956
5943 1 11340980957501139630

> <PUBCHEM_SHAPE_MULTIPOLES>
105.87
2.79
1
0.62
0.04
0.22
0.01
-0.26
-0.27
-0.01
0.12
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
185.175

> <PUBCHEM_SHAPE_VOLUME>
70

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xb1ba834c>