Showing structure for FDB002190 ((S)-Actinidine)

3530562
  -OEChem-09042102503D

24 25  0     1  0  0  0  0  0999 V2000
    1.3031   -1.9670   -0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.0384    0.3487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8937    1.4199   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    1.8989    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -0.4819    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    0.6149    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -0.8484   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    0.4398   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -1.7473    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -0.8720   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.5815   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -0.0481    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    2.0623    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    1.4594   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    2.3004    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    2.6484   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -0.8948   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -1.8775   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142   -0.4062   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -2.6375    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -1.1034   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.2452   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    2.1428   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    2.2539    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3530562

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.16
11 0.14
2 0.14
20 0.15
21 0.15
4 0.14
5 -0.14
6 -0.14
8 -0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 3 4 5 6 rings
6 1 5 6 8 9 10 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>
0035DF4200000002

> <PUBCHEM_MMFF94_ENERGY>
29.0139

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.307

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336274422580244758
12897270 3 18410011026761108669
13380535 76 18338515373681170674
14128692 85 18270402663775235134
16945 1 18336270118949186706
18185500 45 17760932839906743562
193761 8 18266459793513523073
19973954 147 18266460914515727121
21040471 1 18338238270833376840
21501502 16 18338235959930111425
2334 1 18410576184259323633
23402655 69 18340189844539534917
23552423 10 18335704879846761839
23559900 14 17694788420469333398
241688 4 18120093883755654096
2748010 2 18410013208499142877
5084963 1 18201720622016248762
528886 8 18267300022302577649

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
3.63
2.13
0.65
0.6
0.07
0
-0.23
-0.43
-0.43
0.01
0.08
-0.01
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.405

> <PUBCHEM_SHAPE_VOLUME>
126

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI