SynCED: Showing structure for CHEM019150: Anethole trithione

2194
  -OEChem-09292110203D

22 23  0     0  0  0  0  0  0999 V2000
    2.0349    1.8282   -0.3562 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    1.1759   -0.3336 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345   -1.6699    0.1304 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -0.1629    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    0.1578    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.2703   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    0.3187    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -0.1108   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.0576    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    0.2109    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.2184   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800   -0.7848    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -0.5187   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314   -0.4388   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462    0.5278    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -0.2394   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    0.3370    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -0.4285   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -1.7875    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568   -1.4144   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164    0.3702   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9945   -0.4886   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2194

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.1
10 -0.15
11 -0.15
12 -0.14
13 0.51
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.14
3 -0.38
4 -0.36
5 0.03
6 0.07
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
5 1 2 6 12 13 rings
6 5 7 8 9 10 11 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>
0000089200000001

> <PUBCHEM_MMFF94_ENERGY>
39.3889

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18260831518556581852
11543360 7 18264200478145107175
11578080 2 17844216611242976112
12236239 1 17989209248330817868
12251169 10 15697990834609175250
13538477 17 17702943763465700710
13544592 145 17385727988921211762
13581323 91 16774080656926217868
13690532 89 18343019973719520446
13760787 5 18202003248455612233
13862211 1 16630517458559057951
14115302 16 17988923417793130111
14251717 144 18408887330515607538
14911166 2 15719393932266299815
14993402 34 17988649626565821804
15219456 202 17531534277557383376
15242439 84 17312822662685902346
15375358 24 17023183850719719296
17834072 33 18342174513607188463
17862501 102 17775564221521033802
1813 80 18198919024272452814
18175812 5 17458350778958884419
18186145 218 17458057171026694725
18222031 100 18341050719052199518
19026448 4 17967816093533559105
19026448 5 18343306972245616001
19422 9 18130794447076400722
19784866 240 18342460305300578542
200 152 18412824676984893441
20279233 1 17385726911090025280
20645476 183 17987800859523701541
20645477 70 18333730196135264894
22485316 2 18040715887244550370
23048698 100 18343023306756430600
23402539 116 15554156000666094453
23532345 12 18130792217919977912
23532345 42 15554447413817222529
23557571 272 16515399634581103950
23559900 14 16298391262501154138
3286 77 18333449841759708420
42 15 17418375766204737510
43471831 8 16845020004636609263
474 4 17984698085461985032
4990 188 17458060473597926635
5374978 207 16558745728653678034
573450 72 17632579314260685411
633830 44 16950556722875866887
69090 78 17749387109048561331
77492 1 17988931084689606864

> <PUBCHEM_SHAPE_MULTIPOLES>
293.79
9.48
1.35
1.12
1.5
0.22
-0.16
-2.82
1.26
-2.19
0.09
0.89
0.02
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.589

> <PUBCHEM_SHAPE_VOLUME>
176.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM019150: Anethole trithione

Structure for CHEM019150: Anethole trithione

Structure