NMPC 1258-Methyl,alpha-L-fucopyranoside (446578)
  -OEChem-12162305273D

 26 26  0     1  0  0  0  0  0999 V2000
    0.6856    1.0371   -0.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -1.6982    0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    0.7848   -0.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -2.6063   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -0.4771    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   -0.8778    0.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3746    0.5989    0.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0405   -1.2774   -0.5512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1232    1.4774    0.3344 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1451   -0.3112   -0.6378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4652    2.9428    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    0.4068    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -1.0648    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    0.9015    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -1.2713   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    1.4165    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -0.5581   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    3.3405    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    3.5415    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    3.0819   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -1.4185    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865    0.1901   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -3.1803   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    0.1734    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    1.4508    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    0.2662   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446578

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.56
12 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
3 -0.68
4 -0.68
5 -0.56
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
6 1 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006D07200000001

> <PUBCHEM_MMFF94_ENERGY>
32.7995

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17053566423923768063
13024252 1 12757430488781427948
15076042 46 18337099056723108746
16945 1 18266183824774374784
18185500 45 17762342817688210154
193761 8 17979078175934888051
20871998 184 18341895212089644678
21040471 1 17904499406066418852
21501502 16 17834957464805428646
21922407 69 14638300253473081597
23419403 2 16264555041416785487
241688 4 17327187545811003289
2748010 2 18340212971978223604
5084963 1 17986977282322996030
528862 383 17617097348669999969
54338 74 18124853901684086450

> <PUBCHEM_SHAPE_MULTIPOLES>
217.61
2.86
2.66
0.84
1.57
0.42
-0.03
0.17
0.44
-0.8
-0.02
0
-0.02
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.882

> <PUBCHEM_SHAPE_VOLUME>
127.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
