ContaminantDB: Showing structure for CHEM024350: Methylisopelletierine

86786
  -OEChem-09042102483D

28 28  0     1  0  0  0  0  0999 V2000
   -2.7107   -0.0168   -1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    0.9599    0.3168 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.1104    0.2445   -0.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1797   -1.2458    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -1.9073   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    0.3547   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1156    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933    0.8263    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    2.3863   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    0.0777   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -0.5639    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    0.3063   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -1.8030   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -1.3507    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.9579   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -2.9368    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    0.8824    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    0.4488   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -1.1996    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -1.5411   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    1.8678    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    0.8144    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    2.5542   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    2.8699    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    2.9137    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514    0.2072    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -1.0941    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -1.2812    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86786

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
17
20
32
18
22
14
7
19
8
26
24
9
27
29
25
4
33
13
35
3
10
34
5
6
12
11
16
2
30
15
31
21
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.45
11 0.06
2 -0.81
3 0.27
6 0.27
8 0.06
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 cation
6 2 3 4 5 6 7 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>
3

> <PUBCHEM_CONFORMER_ID>
0001530200000001

> <PUBCHEM_MMFF94_ENERGY>
10.093

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413102840763507794
11471102 20 18410573976978254445
12032990 46 18339088073226522410
12897270 3 18408318887050867485
12932741 1 17894624859989084343
12932764 1 17775565338412893569
13380536 305 18339372979781629020
14128692 85 17988636380838993750
14325111 11 18409450305837782569
16945 1 18412824702754762062
17844478 74 18041008349227392227
193761 8 17907016536565339930
20201158 50 18334858286111399211
20645477 70 18412257346708526191
20871998 22 18127419938585457486
21040471 1 18051410974645596536
21061003 4 18337119964323257651
23552423 10 18341891930697707317
241688 4 18051135791769412720
2748010 2 18196368109355000572
29004967 10 18338518534413103778
5084963 1 18202559596527471473
528862 383 18336824290226857896
63268167 104 18411417302069730560
81228 2 17618502082380911184

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.6
1.94
0.85
2.56
0.54
0.09
-0.84
-0.15
-1.42
-0.04
0.55
-0.05
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.064

> <PUBCHEM_SHAPE_VOLUME>
131.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM024350: Methylisopelletierine

Structure for CHEM024350: Methylisopelletierine