ContaminantDB: Showing structure for CHEM046191: 1,2,5-trimethylnaphthalene

69501
  -OEChem-10111915013D

27 28  0     0  0  0  0  0  0999 V2000
   -0.0284   -0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    0.5870   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    0.4893   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    0.6185   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    1.7684   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    1.7182   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -1.9964    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784   -0.5651   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -1.7941   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    0.4695    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    1.9058    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    2.7504   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    2.6497   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -2.8276    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -1.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -2.5762   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -2.5755    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652   -0.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.0238    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785    1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503   -0.0240   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    2.4914    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    1.7390    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    2.4924   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  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
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69501

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 -0.15
12 0.14
13 0.14
14 0.15
15 0.15
16 0.15
20 0.15
21 0.15
3 -0.14
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 6 7 rings
6 1 2 5 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00010F7D00000001

> <PUBCHEM_MMFF94_ENERGY>
44.8168

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408881811213717277
10967382 1 18410573980856516325
11132069 177 18411130376848268632
11471102 20 18338230466888466581
12382932 28 18411698819964439939
12524768 44 18410296865419440647
13140716 1 18410291427901134546
13380535 21 18339090366401026147
13380535 76 18410006654384336882
13897977 150 18410852204664563077
14325111 11 18410856602605416705
15536298 74 18343584044996795260
15775835 57 18342181102113484936
16945 1 18338797793160257318
17844478 74 17968388848913316713
17990270 104 18196653995236951718
193761 8 18410575089042552678
19973954 147 18411139104248005746
20201158 50 18338233769407119675
20588541 1 18410576180148797233
20645477 70 18340482271334690511
21501502 16 18411416241212996783
2334 1 18266458887306922698
23388829 49 17979911940919825791
23402655 69 18341883075039684773
23463225 33 18408319977919741624
23552423 10 18334577953506078014
23559900 14 18198910215553322702
2748010 2 18338801229139453422
5084963 1 18057598772319451312
528886 8 18411414033531033650
53812653 166 18271523224990386240
63268167 104 18413111671010559817
7364860 26 18343019965572418188
8809292 202 18333456425770857162

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
4.65
2.37
0.62
1.07
0.2
0
-0.47
0
-0.45
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.147

> <PUBCHEM_SHAPE_VOLUME>
139.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046191: 1,2,5-trimethylnaphthalene

Structure for CHEM046191: 1,2,5-trimethylnaphthalene