NMPC 1084-Glyceric acid (ISP-TFA) (91691573)
  -OEChem-12162303103D

 32 31  0     1  0  0  0  0  0999 V2000
   -5.1429   -0.3429   -0.9146 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -1.9545    0.4357 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    0.1207    1.0821 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -0.9970   -1.3127 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605   -1.4241    0.5251 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.0572   -0.6442 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.0274   -0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    0.2236    0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -0.8158   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    2.6383    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   -1.3103   -1.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -2.3116    1.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    0.3755   -0.1832 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4473    3.3536   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -0.6208    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    1.8078    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    3.6907   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    3.4443    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -0.6562   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -1.6931    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -0.7069    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.7914   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    0.2403   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    4.0850   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -1.5855    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -0.2573    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    2.9818   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    4.7029   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    3.6141   -2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.7097    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    4.4423    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    3.2215    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 16  2  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91691573

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
100
83
40
20
78
84
26
24
34
38
61
82
49
18
27
59
91
80
101
17
66
55
8
56
41
79
16
50
92
90
32
67
57
68
97
65
11
62
36
105
95
29
81
3
44
4
48
6
89
94
30
54
12
63
45
28
42
47
85
43
76
98
103
58
75
86
39
15
23
2
77
72
70
31
33
19
99
13
7
93
88
60
37
73
22
74
51
104
10
35
96
102
53
64
14
87
69
71
9
21
25
5
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.34
10 -0.57
11 -0.57
12 -0.57
13 0.34
14 0.28
15 0.28
16 0.66
19 0.66
2 -0.34
20 0.66
21 1.08
22 1.08
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.43
8 -0.43
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 acceptor
1 11 acceptor
1 12 acceptor
3 14 17 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
05771A3500000001

> <PUBCHEM_MMFF94_ENERGY>
23.8679

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18411699872321344864
11045515 52 18115028481094745180
11578080 2 17968363564124854756
12553582 1 18337665309311740923
12707595 3 18334286548691969347
12841375 25 18410288082190130319
13533116 47 18268148837686707987
14787075 74 18260837003388061350
15042514 8 17834961871183379074
15502722 9 18190741023582053077
15664445 248 18200048256583579662
1813 80 18272377420955194967
18222031 100 18272638031519092023
18785283 64 18043250351967844452
20028762 73 16973090367574083399
20388580 30 18413106164878154511
20645477 70 18337661036119500631
20671657 1 18270118058020332921
2255824 54 18337953488468286046
23402539 116 18266175041809412710
23419403 2 18189309360716691308
23557571 272 18128256680204082326
23559900 14 18339348730670413747
23598288 3 17903902375605883383
23598291 2 18129656534446854959
25147074 1 18202013131534485593
3071541 250 18411140237945499996
3091708 16 9357591087931783864
352729 6 17037819707921917211
458136 41 18119536689143156005
633830 44 17768253766683168261
6443956 14 18410849975840728888
7364860 26 18341609381900207256
81228 2 17908687450346854857
81539 233 18045775943003738581
9841814 1 18260256443425142371

> <PUBCHEM_SHAPE_MULTIPOLES>
373.89
8.39
4.45
1.15
8.85
3.03
0.02
-5.06
0.76
-6.73
-0.06
-0.31
0.08
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.213

> <PUBCHEM_SHAPE_VOLUME>
219

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
