ContaminantDB: Showing structure for CHEM022144: Metaraminol

5906
  -OEChem-09042101133D

25 25  0     1  0  0  0  0  0999 V2000
   -1.8868   -0.7102   -1.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    1.5962    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946    0.9960    0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.3563   -0.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2517    0.5881    0.5638 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0687   -0.0190   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.6654    1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.9764   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -1.3491   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    0.6306    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -1.6949    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756   -0.7051    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    1.2488   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    1.3923    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -0.4912    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -1.5264    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -0.9362    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    2.0161   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.1400   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    1.8573   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    1.2116    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -0.4796   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -2.7346    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -0.9807    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    2.4604   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5906

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
12
10
1
7
3
13
11
9
6
2
14
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.08
11 -0.15
12 -0.15
18 0.15
19 0.15
2 -0.53
20 0.36
21 0.36
22 0.4
23 0.15
24 0.15
25 0.45
3 -0.99
4 0.42
5 0.27
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000171200000005

> <PUBCHEM_MMFF94_ENERGY>
23.6505

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17313110764812884043
11471102 22 18334868181610372466
12491281 212 16916520236504839184
12932764 1 18060700610659520216
14325111 11 18411138056128376912
15219456 202 18113903753455238435
15775835 57 18131069350510665865
16945 1 18336536119549269406
17844478 74 17894917295321628748
18175812 5 18040158409142644206
20201158 50 18114748118409062595
20279233 1 17313377924705782127
20645464 45 17603863390753304009
20653085 51 16701473405980112168
20715346 28 17967250888263364990
20871998 22 17838054797867651318
2748010 2 18191009120041624628
29004967 10 18187086109418356730
3248919 1 17676488366966299461
369184 2 18335700524992516843
5084963 1 18129643275471257742
63268167 104 18272649043366501752

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
5.02
1.52
1.01
1.04
0.16
-0.05
-1.35
1.01
-0.88
0.09
0.73
0.19
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.465

> <PUBCHEM_SHAPE_VOLUME>
133.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022144: Metaraminol

Structure for CHEM022144: Metaraminol