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913
  -OEChem-09032120023D

24 24  0     1  0  0  0  0  0999 V2000
    1.1386    1.6671   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -0.1607   -0.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    0.2629   -0.7059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8573   -0.3619    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    0.0690   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -1.0620   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    1.0190    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -1.2431   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    0.8378    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -0.7348    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -0.2933    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -0.1693   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -1.4344    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.0997    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    0.8375   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -1.8102   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    1.9022    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -2.1242   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038    1.5755    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.0258   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.2628    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -0.5808    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -1.8140    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -0.4349    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
913

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
10
4
8
6
7
5
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.27
11 -0.15
15 0.36
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.4
24 0.15
3 0.42
4 0.27
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000039100000001

> <PUBCHEM_MMFF94_ENERGY>
24.069

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17418099853384501601
12251169 10 18201716254277043328
124424 183 16773512183734589866
12932764 1 18260271866789981924
13024252 1 15936410018471255959
15219456 202 16558761065749712006
16945 1 18059310824120536381
18186145 218 9871458821099259762
20201158 50 15285357293184851834
20281407 28 16588024606456803482
20361792 2 17821442461181879166
20645464 45 16415765227787240055
20711985 327 18333450941529799092
20711985 344 16009849663886116276
20871998 184 17489027166633511047
21061003 4 16877948217472158796
22445834 79 18409448059496261290
23402539 116 17704060786408495421
23552423 10 17835807769746437421
2748010 2 17766020310748007557
369184 2 16630528418919853919
75552 356 18202001031767242851

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
6.03
1.3
0.96
5.16
0.12
0.01
-1.4
2.08
-0.53
-0.15
0.18
0.09
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.326

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa7d6471c>