Showing structure for FDB019873 (4-Methyldibenzothiophene)

30364
  -OEChem-03252306413D

24 26  0     0  0  0  0  0  0999 V2000
   -0.0296   -1.9092    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    0.6393    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    0.4423    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -0.5726    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -0.9112   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135   -0.6221   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    1.8357    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    1.3889    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    0.5730   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -1.3378   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    1.7920   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -1.9090    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    0.9711    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -0.3804   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    2.8024    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633    2.4540    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    0.5659   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -2.3952   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    2.7179   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -2.4937    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -1.7449   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -2.4970   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    1.7099    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -0.6990   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  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 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  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
M  END
> <PUBCHEM_COMPOUND_CID>
30364

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
23 0.15
24 0.15
4 0.04
5 0.04
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000769C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.1972

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.339

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411696578134351688
108231 29 18199750404558887465
10922523 26 18201440242398721022
10967382 1 18338516318104366919
11132069 177 18411132524226356568
11769659 78 18408599262373668402
12032990 46 18337959003285519339
12491281 212 18338527339027573432
12932764 1 17531242799353719116
13140716 1 18411136892165775400
13221675 6 18411981377352257574
13380535 21 18340779125966698109
13380535 76 18339358544296255423
13897977 150 18411134697569479021
14144814 61 18410573976820018512
14325111 11 18410573981051838048
14614273 12 18188483580360669805
14790565 3 15667341226878747789
15196674 1 18410573998358119398
15219456 202 18342178834317836334
15375462 6 18411138077692955774
15442244 35 18193837042283510690
15536298 74 18342738503443744598
15775835 57 18410580552235775936
16945 1 18194402186722354145
17844478 74 18335710476336880763
18186145 218 18272377434114240656
200 152 18130776880923774597
20510252 161 18343585174114408049
20871998 184 18273216421716184951
21267235 1 18410302418669989350
21501502 16 18409730642663860602
221490 88 18410301315375045274
2334 1 18410574010937098661
23402539 116 18340195396951163926
23463225 33 18335701611577064180
23559900 14 18271241604839167118
25610 137 18337112387979757359
2748010 2 18411136930846867549
2871803 45 18336258029033324231
3312278 4 18411983550658314049
335352 9 18050567343930765974
43471831 8 18334289851300488530
474 4 16807584022382786868
5104073 3 18411135835978328544
528886 8 18410849932515814512
53812653 166 18342171142379679416
57096353 35 18336829809159522468
6333449 129 18411698772936142213
69090 78 18340482275481886485
7364860 26 18125158234440147974
8809292 202 18334582325703911115
9709674 26 18411423929479114094

> <PUBCHEM_SHAPE_MULTIPOLES>
291.96
6.05
2.16
0.62
1.35
0.11
0
0.13
0
-0.91
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.209

> <PUBCHEM_SHAPE_VOLUME>
159.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI