SynCED: Showing structure for CHEM024361: Physoperuvine

131751003
  -OEChem-09042102503D

25 26  0     1  0  0  0  0  0999 V2000
   -1.8413   -1.4167    0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    0.5230    0.7846 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6328   -0.6815   -0.0671 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5845    1.2591    0.1599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4855   -0.1494   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    1.1335   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437   -1.6014    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.5424    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.9294    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    1.3203    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370    2.3054    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    0.0753   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -0.8681   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    1.0975   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    1.9846   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -2.5303   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -1.9136    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    0.5987    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    1.0587    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -0.9908   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.4739    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    1.6343   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    2.2201    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    0.7575    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -2.1426   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751003

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
10 0.27
2 -0.81
25 0.4
3 0.55
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
07DA5C5B00000001

> <PUBCHEM_MMFF94_ENERGY>
20.9351

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17822864052217401436
13024252 1 15213859282004233834
137420 1 17846499257120721525
16945 1 18125163736182016736
21040471 1 18198637531171776377
241688 4 18260258621158170842
29004967 10 17387397154793227722
369184 2 17972576828579235410
5084963 1 17968924418307599962
68250623 7 18058750051399120534

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
2.12
1.69
1.2
0.22
0.29
0.45
0.05
-0.64
-0.15
-0.07
-0.23
-0.28
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.565

> <PUBCHEM_SHAPE_VOLUME>
113.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM024361: Physoperuvine

Structure for CHEM024361: Physoperuvine