ECMDB: Showing structure for #

785
  -OEChem-09032120293D

14 14  0     0  0  0  0  0  0999 V2000
    2.7558    0.0000   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -0.0001   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354   -2.1522    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -2.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.1559   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    2.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    0.9202   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -0.9203   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
785

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.45
14 0.45
2 -0.53
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000031100000001

> <PUBCHEM_MMFF94_ENERGY>
17.2898

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410858763158453070
18185500 45 18410852178794357127
20096714 4 18338799017194314155
21040471 1 18338517542185870531
23235685 24 18410853265399964484
23402655 69 18195508317802667005
23552423 10 18045228141510753006
29004967 10 18261399935618171313
5084963 1 18343864419966084017

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.84
1.38
0.59
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.077

> <PUBCHEM_SHAPE_VOLUME>
86.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xa8428df0>