Showing structure for #

51
  -OEChem-03112021433D

16 15  0     0  0  0  0  0  0999 V2000
    3.7402   -0.6979    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693   -1.6692   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    1.3637   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -0.3863    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    1.6090    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    0.3062   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.6143   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -0.4522   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    0.1465    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140    0.3946    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.9525    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    0.9439   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -1.2357   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -1.2740    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -0.2119    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    0.1353    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.72
15 0.5
16 0.5
2 -0.57
3 -0.57
4 -0.65
5 -0.57
6 0.06
7 0.06
8 0.51
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 1 3 9 anion
3 4 5 10 anion

> <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>
0000003300000001

> <PUBCHEM_MMFF94_ENERGY>
10.0469

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.65

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12031785863932512347
12162725 195 18412263934665995044
12932764 1 17632010957122701742
14144814 61 18408321060288430098
14325111 11 18410856546760181925
14390081 3 18412261744116584088
19973954 147 18337955713472426368
20645464 45 18343308037175978879
20871998 184 18128543845669867871
21028194 46 18344146977306136704
23402539 116 18272358764054883685
3248919 1 18262789778693180934

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
5.91
1.32
0.57
1.69
0.11
0
0.46
0.1
-0.28
0
0.01
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.128

> <PUBCHEM_SHAPE_VOLUME>
105.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0x054561e0>