Showing structure for #

931
  -OEChem-09042102233D

18 19  0     0  0  0  0  0  0999 V2000
    0.0000   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7076    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -1.3944    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    0.6959   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327   -0.6958   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -2.4822    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    2.4821   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   -2.4822   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    2.4821    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -1.2390   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    1.2391   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -1.2390   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
931

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 7 8 rings
6 1 2 5 6 9 10 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>
000003A300000001

> <PUBCHEM_MMFF94_ENERGY>
28.5311

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18340491058225958599
12897270 3 18410574010921268037
14325111 11 18410856563940291457
16945 1 18410855464423129094
17844478 74 18041292023232717737
18185500 45 18410572898530038990
193761 8 15744725198010753354
19973954 147 18410858758663129568
21040471 1 18410856551187082980
23402655 69 18268695144457267421
23552423 10 18261113001695881230
241688 4 18335701589901995256
2748010 2 18338517542164758716
29004967 10 18335143115262090410
369184 2 18410853261226238595
5084963 1 18343865515182692585
528886 8 18411132545664133339

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.58
1.69
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.568

> <PUBCHEM_SHAPE_VOLUME>
103

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa9bad174>