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970
  -OEChem-03112021443D

13 12  0     0  0  0  0  0  0999 V2000
   -2.9675    1.0187   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -1.5054   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -0.6633    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -1.1319   -0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    1.5096   -0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    0.6830    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -0.2862    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.0656    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    0.3099    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    1.2794    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327    1.3283   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    0.6256   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -0.3103   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
970

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
7
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.5
13 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.57
6 0.12
7 0.51
8 0.66
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 anion
3 1 4 8 anion
3 3 5 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000003CA00000001

> <PUBCHEM_MMFF94_ENERGY>
9.379

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.995

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410855460291783149
12932764 1 17385715885539704609
14325111 11 18410575119149547744
14390081 3 18413105074067536361
19973954 147 18410014368151037577
21040471 1 18338797948005874824
23552423 10 18334295383233683006
29004967 10 18410297994879632651
3248919 1 17203335498136428461
5084963 1 18343021103311529312

> <PUBCHEM_SHAPE_MULTIPOLES>
155.87
4.15
1.33
0.56
0.59
0.05
0
-0.52
-0.02
-0.1
-0.01
0
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
304.552

> <PUBCHEM_SHAPE_VOLUME>
92.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0x9daf8384>