T3DB: Showing structure for T3D4060: Retronecine

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10198
  -OEChem-10201908303D

24 25  0     1  0  0  0  0  0999 V2000
    0.5297   -1.6912    1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470   -0.7444   -0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.9647   -0.6009 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.0254   -0.1268   -0.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7528   -1.3939   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2791    0.4203   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -1.0592   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    0.3720    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    2.0720    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    1.6041    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -0.4178    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -0.2508   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -2.2719   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    0.5288    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    0.9039   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -1.2108   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -1.6465    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    2.9521   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831    2.3575    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    2.2009    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    0.1523    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -1.3451    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -2.2084    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -1.2569   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10198

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 -0.29
11 0.42
2 -0.68
20 0.15
23 0.4
24 0.4
3 -0.81
4 0.41
5 0.28
6 0.27
8 -0.28
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
000027D600000001

> <PUBCHEM_MMFF94_ENERGY>
21.7009

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.852

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15186283938227626716
14128692 85 18272653458634917631
16945 1 18341620376937168852
18185500 45 18192721041949003819
20645477 70 18198334251543273431
21040471 1 17690564508019767565
23552423 10 18262531272969499788
241688 4 18267031557008835384
2748010 2 18340491049752062108
29004967 10 18409173220259580689
5084963 1 18336553733109761140
68250623 7 17983032063109669398

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
3.13
1.92
0.89
1.01
0.56
-0.08
-1
0.43
-0.21
-0.28
0.11
-0.19
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.556

> <PUBCHEM_SHAPE_VOLUME>
121.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D4060: Retronecine

Structure for T3D4060: Retronecine