NMPC 345-3-deoxy-d-mannoic acid (5289313)
  -OEChem-10152314413D

 24 23  0     1  0  0  0  0  0999 V2000
   -1.5308   -2.0328    0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    0.7423    1.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.0556   -1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    1.3303   -0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714    0.6982    1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061    0.1185   -0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.9932   -0.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5581   -0.8049    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    0.3010   -0.0509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3848    0.2502   -0.3764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1499    0.0992   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    0.3469    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -1.3190   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -0.5852    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -1.7765    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.1011   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    1.2445   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.2568   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   -0.6136    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -1.7519    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    1.5514    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    0.6928   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686    1.1546   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964    0.7484    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  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 12  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
M  END
> <PUBCHEM_COMPOUND_CID>
5289313

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
65
8
25
70
9
39
69
58
17
72
3
44
57
53
24
4
64
47
45
23
71
12
66
73
46
59
22
19
5
52
41
20
35
54
18
37
21
68
61
16
13
62
38
55
31
32
42
34
6
2
30
11
50
43
15
27
26
36
7
48
29
63
40
33
14
56
10
28
60
49
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.34
11 0.28
12 0.66
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.57
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0050B56100000001

> <PUBCHEM_MMFF94_ENERGY>
16.583

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.902

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18202562912300408999
12162725 195 17346883338418249376
12251169 10 14851895754714619965
124424 183 18131355189775347466
12500047 106 18409163333598526982
12897270 3 16558746823553794645
12932764 1 17774448316493680054
15310529 11 15769779009506455365
15775835 57 18187082845116637161
17834069 15 14707199985944741741
18186145 218 18130788928101525641
18511873 20 17748542636852507980
200 152 14764629702755854557
20201158 50 17346601867541216556
21028194 46 18411421691668861807
21119208 17 16343699915603670421
22096605 113 16558457686545325768
22485316 2 9943805577788782117
23380061 50 18342449395888260064
23402539 116 17917982867508084765
305870 269 17970341525613504091
3248919 1 18059870475301710428
57812782 119 17203608190174044124
59915604 170 17489860544844135641

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
5.99
1.23
1.15
0.35
0.53
-0.01
-2.25
0.21
-0.97
-0.15
0.53
-0.18
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.196

> <PUBCHEM_SHAPE_VOLUME>
129.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
