ContaminantDB: Showing structure for CHEM036081: Pseudoecgonine

443845
  -OEChem-09032121153D

28 29  0     1  0  0  0  0  0999 V2000
   -1.4899   -2.2480   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    1.9037   -0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    0.1335    0.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    0.3507   -0.8063 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4161    0.9819   -0.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8995   -0.7595    0.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7799    0.0596   -0.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7590    1.0040    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -0.1545    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -1.8547   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -1.3611    0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7144    1.2750   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    0.6695   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    1.9933   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -1.1788   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -0.0105   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    0.9040    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    1.9465    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.2336    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -0.8781    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -2.2328   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -2.7184    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394   -1.3959    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    2.0842   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    0.7568   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    1.7268   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -3.1387   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    2.3197   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443845

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
11 0.28
12 0.27
13 0.66
2 -0.65
27 0.4
28 0.5
3 -0.57
4 -0.81
5 0.27
6 0.27
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 13 anion
8 4 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0006C5C500000001

> <PUBCHEM_MMFF94_ENERGY>
27.0829

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17274274845883755673
12423570 1 13604741490612092199
13024252 1 16157943151719956372
14648413 74 17899706660772378277
15775835 57 18341621425178188449
16945 1 18411978044473232796
17990270 104 18044379322712694883
19837323 101 18045521943085411590
20511035 2 18051678958987508255
20653085 51 17898878956598199364
21040471 1 18341040844046426367
21922407 69 17096909451173330858
21930827 45 18130507547281643194
23419403 2 15387188270464939291
241688 4 16752129710341758442
2748010 2 17617368485845207878
353137 74 17684366543946904764
5084963 1 18342455894305517443
5255222 1 18342458174906758427
528886 8 18336836372038439796
5337951 7 17561090214994704104
68250623 7 17894919572092165146

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
3.38
1.95
1.15
0.83
0.65
0.34
-1.06
-0.2
0.46
-0.4
-0.51
-0.21
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.97

> <PUBCHEM_SHAPE_VOLUME>
139.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM036081: Pseudoecgonine

Structure for CHEM036081: Pseudoecgonine