Showing structure for FDB029984 (4-Hydroxyhippuric acid)

151012
  -OEChem-09042100593D

23 23  0     0  0  0  0  0  0999 V2000
   -1.0101    1.6678    0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845   -0.4834   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -0.2150   -1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196   -0.1530   -0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -0.5917    0.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    0.2526    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    0.5100    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    1.2561   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -0.9981    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -0.4952    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    1.0087   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -1.2454    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.2421   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -0.2713   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    2.2358   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.7971    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.5072    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    0.3347    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -1.4399    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    1.7983   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -2.2194    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791    0.3194   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -0.0692   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151012

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
5
4
7
10
2
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.36
11 -0.15
12 -0.15
13 0.08
14 0.66
15 0.15
16 0.15
17 0.37
2 -0.53
20 0.15
21 0.15
22 0.45
23 0.5
3 -0.65
4 -0.57
5 -0.73
6 0.09
7 0.54
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
3 3 4 14 anion
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00024DE400000001

> <PUBCHEM_MMFF94_ENERGY>
30.8305

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15792553189942592191
11401426 45 18334011718292922578
11471102 20 18334015016637953644
12251169 10 10519983768462193889
14252887 29 10951780676735751908
14576447 43 18412541020286524998
14911166 2 18260552229575819498
14943859 89 14707208816328930449
14993402 34 18272934933553833334
15775835 57 7997967972866115979
18186145 218 17894347795790922961
200 152 18341894082318034520
20201158 50 18260551116815429627
20361792 2 17846771936363248725
20645477 70 18114180787679092458
20671657 53 18408887308813885300
21119208 17 18408324392972178551
22485316 2 16702304537680384310
23402539 116 18201721721723113636
23402655 69 18261107444145441421
23557571 272 16917074326173084488
23559900 14 18337112367206599616
25 1 17676482830832706243
2748010 2 17975992173677361858
4028521 119 16226034583983420023
42 15 12751242505933180775
57096353 35 18339375123012533916

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
8.29
1.25
0.97
3.48
0.17
0.12
-1.25
2.62
-0.69
-0.18
0.61
0.06
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.432

> <PUBCHEM_SHAPE_VOLUME>
147.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI