ContaminantDB: Showing structure for CHEM009678: 4-Morpholinepropanamine

61055
  -OEChem-10181923133D

26 26  0     0  0  0  0  0  0999 V2000
   -2.8521   -0.6726    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    0.4646    0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -0.8925    0.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -0.6905   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    1.2868    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    1.2578   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -1.4955   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    0.4349    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    0.4173   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -0.1102    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -1.3803   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -0.3575   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    1.7097   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    2.1170    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    1.6413   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    2.1263    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -2.3210   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -1.9289    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    0.0678    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    1.0307    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -0.3945   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    1.0682   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.7472    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    0.7256    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.3226    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -1.6725   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 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>
61055

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
6
12
11
8
1
9
10
13
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.27
2 -0.81
25 0.36
26 0.36
3 -0.99
4 0.27
5 0.27
6 0.27
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000EE7F00000002

> <PUBCHEM_MMFF94_ENERGY>
7.4572

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17632583789743221073
12932764 1 18261966231309314460
14577589 140 18115022996199851341
15310529 11 17458634453001139973
17834069 15 18270683039377364050
20645464 45 16988846068366954806
20653085 51 12678646104068988747
21040471 1 18057627415852188533
21293036 1 7925624501388634289
23402539 116 18342164532905383717
23552423 10 17903082466433245805
2748010 2 17909288887707892061
29004967 10 16443629111398179085
3248919 1 17846787311987452964
369184 2 15410900651799098437

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
4.99
1.39
0.91
3.07
0.05
0.01
1.29
-1.4
-0.43
0.09
0.15
-0.02
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
359.544

> <PUBCHEM_SHAPE_VOLUME>
117.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009678: 4-Morpholinepropanamine

Structure for CHEM009678: 4-Morpholinepropanamine