NMPC 346-3-Deoxy-D-mannoic lactone (541561)
  -OEChem-10152314413D

 21 21  0     1  0  0  0  0  0999 V2000
    0.2573    1.1038   -0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -2.4188    0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -0.3801    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    1.4890    0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    1.9709   -0.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.3113   -0.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0645   -0.0174    0.1889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9671   -1.4314   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -0.3097    0.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5078    0.2783   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    1.0266   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -1.3484   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -0.0733    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -2.4040    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -1.3829   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.4027    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.4221   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -0.5196    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -3.2270   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.2924    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    1.3578    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  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
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
541561

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
27
29
34
5
18
22
10
28
20
25
31
6
16
14
17
12
11
33
2
8
26
15
30
1
7
35
19
32
23
4
13
24
9
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.28
11 0.66
19 0.4
2 -0.68
20 0.4
21 0.4
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
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 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0008437900000003

> <PUBCHEM_MMFF94_ENERGY>
19.8949

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.605

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8518250243589613791
15775835 57 18271530900323446544
161256 15 18340784640694442703
16945 1 18408608088499683271
193761 8 18194402190927663687
19973954 147 18194403290513170457
20871998 184 17840877587533610526
21040471 1 18411137987530161108
21501502 16 18266179418343624929
23552423 10 18116442439946911047
2748010 2 18265337200910599805
5084963 1 18201727275041812026
54338 74 17762036036774663066

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
3.52
2.08
0.67
0.57
0.4
0.01
-1.12
-0.41
0.18
0.09
-0.02
0.03
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
394.944

> <PUBCHEM_SHAPE_VOLUME>
115.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
