Showing structure for #

7361
  -OEChem-09042100593D

13 13  0     0  0  0  0  0  0999 V2000
   -0.2236    1.0026   -0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    0.3228    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -0.2636   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -0.4114   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -1.1624    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190   -0.3994    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    0.9113    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -1.4614   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634   -0.0290   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -2.2340    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.7595    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    1.8465    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    0.1959    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7361

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.15
11 0.15
12 0.15
13 0.4
2 -0.68
3 -0.04
4 0.46
5 -0.15
6 -0.15
7 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001CC100000001

> <PUBCHEM_MMFF94_ENERGY>
2.174

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337950211355329579
16714656 1 18409175402113510103
20096714 4 18267870471237275095
21040471 1 18191595150742917565
23552423 10 18114472162565742222
29004967 10 18338526321114997371
369184 2 18261664935153081946
5460574 1 8935003659145884030

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.76
1.11
0.67
1.19
0.02
0
-0.18
-0.33
-0.33
0.01
0.1
0.01
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.665

> <PUBCHEM_SHAPE_VOLUME>
78.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa4f552a4>