ContaminantDB: Showing structure for CHEM016497: 1,3-Diethylbenzene

8864
  -OEChem-10091911373D

24 24  0     0  0  0  0  0  0999 V2000
   -1.2081   -0.0262   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.0261   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6387   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.6846   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.6845   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -1.3556    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.3555    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0202    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    1.3879    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    1.3878    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    1.4192   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -0.0242   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613   -0.0244   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.4190   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6763   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.8840    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -1.8839    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -3.0550    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    0.6737    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    1.8967    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    2.1358    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    2.1358    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    1.8965    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    0.6736    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 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>
8864

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
3 -0.15
4 0.14
5 0.14
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 9 hydrophobe
6 1 2 3 6 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>
000022A000000001

> <PUBCHEM_MMFF94_ENERGY>
17.6912

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16950863405221450209
13380535 21 18335435555364452998
13380535 76 18408879654939648622
13839132 238 18342744060873060404
14325111 11 18409730664033247597
14390081 3 18272649060483210133
15775835 57 18272375222259162193
16945 1 17894348882159127590
20645464 45 18342458196545164228
20653085 51 17489602150826650457
21040471 1 18334580165424863054
21524375 3 18411975862497990630
23235685 24 18335138691424838900
23500284 214 18271529792169526664
2748010 2 18334584533311936911
305870 269 18335976463524417456
369184 2 18057040426987767466
6333449 129 18339640165032653430
7364860 26 18198904695496947694
81228 2 17974573798892427115

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.25
1.91
0.84
0
0.7
-0.04
-2.95
-0.66
0
-0.41
0
-0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.775

> <PUBCHEM_SHAPE_VOLUME>
117.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016497: 1,3-Diethylbenzene

Structure for CHEM016497: 1,3-Diethylbenzene