Showing structure for FDB028411 (5-Keto-D-gluconate)

157
  -OEChem-09042100143D

23 22  0     1  0  0  0  0  0999 V2000
    0.3963   -0.9539   -1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    1.4162    1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    1.6079   -0.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -1.3572    0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -1.1940    1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573   -0.4549   -0.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -0.2120   -0.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -0.1606    0.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8777    0.6825    0.1844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7260    0.6327    0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1353   -0.1844    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -0.2789    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    0.4565   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -0.8552    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    1.3755   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    1.1756    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496    1.3441    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    0.7356   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -1.6069   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    2.0484    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    2.1645   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -1.7758    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768   -0.6314    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
379
30
122
199
293
108
112
392
260
198
163
15
55
9
61
572
360
25
89
443
64
3
526
442
203
514
101
383
28
300
373
115
48
444
10
448
137
139
2
286
354
358
185
263
97
492
396
376
202
1
176
368
29
515
8
512
4
429
457
237
414
277
321
13
213
397
91
143
184
236
390
46
551
494
254
58
34
458
510
148
31
105
81
340
214
22
142
238
502
67
195
149
232
575
472
323
151
23
141
427
266
121
90
116
249
100
126
491
72
19
182
17
216
132
59
26
553
212
187
336
6
374
367
75
206
387
18
42
194
152
221

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.34
11 0.45
12 0.66
13 0.34
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.5
23 0.4
3 -0.68
4 -0.57
5 -0.65
6 -0.68
7 -0.57
8 0.28
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
3 5 7 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
41

> <PUBCHEM_CONFORMER_ID>
0000009D0000000C

> <PUBCHEM_MMFF94_ENERGY>
11.6122

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.98

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18342738528955183273
11062470 55 16443066096988391838
12032990 46 17918276476031124583
12932764 1 16443613684065302357
14144814 61 18334859385464492112
14943859 89 13623531251220225209
14993402 34 18409175402588160054
15775835 57 17676210169113081946
16945 1 18412833460098081234
177051 138 18131350799812368862
18186145 218 18333165077033234085
20201158 50 18342177756592508751
20645477 70 17458621168962998018
20653085 51 17168148961685045509
20711985 327 16630526262830616305
21119208 17 18113335314823737213
23402539 116 18337098000319500517
23552423 10 18115874172929218960
3248919 1 18202013126489976961
5084963 1 18409732859014918824
57812782 119 17489303070884300138
93112 12 18040999582866831773

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
6.52
1.26
0.98
1.96
0.15
-0.1
-1.3
1
-0.13
-0.13
-0.22
0.08
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.838

> <PUBCHEM_SHAPE_VOLUME>
135.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI