Showing structure for #

8742
  -OEChem-09032120343D

22 22  0     1  0  0  0  0  0999 V2000
   -1.9421   -0.0387    1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    1.8065   -1.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -2.2187   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.6250    0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -0.9347   -0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    0.1950    0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1652    1.4808   -0.0596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3350   -1.0038   -0.5275 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3204    1.3371    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -0.0073   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -1.0630   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -0.1784    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    0.3077   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    2.3160    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -0.9445   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    1.4861    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    2.1233   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -2.0040   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -0.8753    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    1.9165   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -2.1706   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    0.5399    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8742

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 -0.12
11 -0.29
12 0.71
18 0.15
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.5
3 -0.68
4 -0.65
5 -0.57
6 0.28
7 0.28
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 12 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0000222600000001

> <PUBCHEM_MMFF94_ENERGY>
20.3146

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.813

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18269826674422292730
12138202 97 18043803199994317893
12423570 1 12711165023632858695
12716758 59 18338227146778441882
12932764 1 18336266760807033202
13024252 1 16588024593466341473
16945 1 18408322176800676341
20645464 45 18131343082056727386
21040471 1 18194114118997315460
21922407 69 16010468705975071292
23552423 10 18335703866566932406
23559900 14 18055916495010059190
241688 4 18265048214067749955
2748010 2 18272646861760401286
369184 2 17989201525610361104
5084963 1 18343582949432040106

> <PUBCHEM_SHAPE_MULTIPOLES>
217.61
3.6
1.8
1.05
2.68
0.2
-0.09
0.52
-0.42
-0.91
0.34
-0.33
-0.26
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.48

> <PUBCHEM_SHAPE_VOLUME>
123.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xb3e4f738>