NMPC 572-Alpha-d-galactopyranoside, methyl (76935)
  -OEChem-12012304063D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.8887    0.4289    0.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.3026    0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -1.6568   -0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    1.0551    0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    2.0614   -0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.1609    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -1.4698   -0.4721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3746   -0.7280   -0.5946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1145   -0.4683   -0.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5306    0.2709    0.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3128    1.1949    0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4539   -1.1548   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    2.9299   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -2.1328   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.2107   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    0.1262   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552   -0.2753    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    1.8194    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -1.7294    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -1.8220   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.7344    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -1.1453   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.6741    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    0.4266    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    3.6281   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    3.5099    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    2.3816   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  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 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  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>
76935

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
13 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.56
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00012C8700000001

> <PUBCHEM_MMFF94_ENERGY>
36.7964

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.887

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18338230586941751025
11206711 2 18195539086035290982
12423570 1 17335636683154611354
12524768 44 18342739671311125070
14648413 74 17831299767481936041
161256 15 18342175514339726036
16945 1 17845927558308271178
193761 8 18050281466670592306
20511035 2 17551507077916188928
20588541 1 18341331214206342706
21040471 1 17190375825073186121
23235685 24 18198053879523259640
23559900 14 17551514337329863254
241688 4 18340213985595851778
2748010 2 18412261714072723735
5084963 1 18200877262364717146
528886 8 18340480191926823849
63268167 104 18272936050403521003

> <PUBCHEM_SHAPE_MULTIPOLES>
232.32
3.32
2.7
0.82
1.26
1.41
-0.02
-0.77
0
0
0.36
-0.1
0
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.882

> <PUBCHEM_SHAPE_VOLUME>
136

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
