ContaminantDB: Showing structure for CHEM024208: Eupolauridine

72486
  -OEChem-03252305383D

24 27  0     0  0  0  0  0  0999 V2000
    0.6554   -2.3658   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    2.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193    0.0000   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -0.7161   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    0.7161   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -1.1324   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413    1.1324   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -1.4318    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    1.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -1.2833    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.2832    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -0.7053    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    0.7053    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -2.4032    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246    2.4032    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -2.5158    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    2.5159    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572   -1.4129    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573    1.4128    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.4050    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.4050    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -1.2358    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755    1.2360    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72486

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.16
16 0.16
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
6 0.31
7 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
5 3 4 5 6 7 rings
6 1 3 6 8 11 15 rings
6 2 3 7 8 12 16 rings
6 4 5 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00011B2600000001

> <PUBCHEM_MMFF94_ENERGY>
75.0608

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.796

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408318874329697261
10967382 1 18338517555086596677
10980938 120 18410576201386250440
11132069 177 18410003330047858496
11471102 20 18410288108223652389
12553582 1 17977950081310832915
13140716 1 18410854317698523016
13380535 76 18264203789037514530
13897977 150 18409727395837435365
14144814 61 18411138026358901145
14648413 74 18408324388819629697
14790565 3 16397204041867072448
15196674 1 18410856559850779671
15219456 202 18407759244417403825
15442244 35 18268431230963220833
15536298 74 18344145891032793220
16945 1 18410856559824405893
17990270 104 18409728435013974634
18186145 218 18343311387197780565
193761 8 18410573985330799205
19591789 44 17905898328581096466
20510252 161 17622451957528626305
20559304 39 18411138034642906544
20645477 70 18412822478463070927
21267235 1 18339652148229266711
21501502 16 18411138039275431909
221490 88 18336554879660781587
2334 1 18410574015263707972
23463225 33 18409446947199704834
23559900 14 18412255112697459770
25 1 18335984241620448196
2748010 2 18410292514659631460
3071541 12 18411423929341684636
3071541 158 18261674761959309524
335352 9 18194683653225324597
34934 24 18193547874730280922
352729 6 17761213619230458564
5104073 3 18410294709794057003
528886 8 18411132580118940696
53812653 166 18342454897873397360
54173680 148 17185313141322117994
63268167 104 18411423899202937353
7364860 26 18413107259978770308
7832392 63 18268711610823549673
81228 2 17548705084144137282
84936 182 18130787927068730368
8809292 202 18260274035854156347
9709674 26 18410295822022456223

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
5.3
2.67
0.61
2.98
0
0
0
0
-1.58
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.228

> <PUBCHEM_SHAPE_VOLUME>
156.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM024208: Eupolauridine

Structure for CHEM024208: Eupolauridine