ContaminantDB: Showing structure for CHEM044969: AMIDE #71

16019989
  -OEChem-10101916053D

28 29  0     0  0  0  0  0  0999 V2000
    0.0237    1.2534   -0.0007 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    2.3193    1.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    2.0869   -1.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    0.3166   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    0.2689    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -0.5728   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -0.9909    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    0.4660    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.7321   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.3129   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -1.7740    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979   -0.2741    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -0.0510   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -1.1635   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -1.3040    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -0.6958   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -1.3686    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    1.1490    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    1.7086   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    1.9398    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    3.0404    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    3.0849   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -2.0057   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865   -2.7487    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -0.1587    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    0.3156   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564   -1.7399   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897   -1.9132    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16019989

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 0.86
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.99
20 0.36
21 0.36
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.72
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00F4721500000001

> <PUBCHEM_MMFF94_ENERGY>
32.4627

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18409448051111879362
11046707 91 18343018865628449142
11578080 2 18269534135531674217
12553582 1 18342735221545664886
13296908 3 18187357714375559543
13705890 14 17240201036716183362
14787075 74 18127972125614806624
15375462 189 18412830200233740954
15653759 3 15554449604124105259
15757776 16 18259981583035761522
16945 1 18187082909657301692
1813 80 18336283261744259412
18186145 218 15357700777341623772
18522851 12 18342464733153469166
19422 9 18341900687972525922
200 152 18259983752010031330
20201158 50 17603871108577575962
20291156 8 18412826880208372026
20361792 2 18335975428489916789
20645477 70 18334848424840224511
20671657 53 17748826289483087486
22112679 90 18060151967421704849
22445834 79 18271245023189977635
22485316 2 18411980260539213905
2255824 54 18194967567617085956
22646028 28 18412823590263644175
232386 152 17988930019437386925
23402539 116 18261109639243001058
23463225 33 18342460322169113831
23559900 14 16558206924969601580
2871803 45 18041275495950896070
449060 23 18342465807153515878
465052 167 18271252741616025975
7364860 26 17701534249741558353
77492 1 18343310292060046469
83771 10 18409167705489839601

> <PUBCHEM_SHAPE_MULTIPOLES>
302.58
7.01
1.93
1.18
0.28
0.61
-0.07
-3.58
0.08
0.43
0.08
-0.51
0.18
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.867

> <PUBCHEM_SHAPE_VOLUME>
172.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044969: AMIDE #71

Structure for CHEM044969: AMIDE #71