Showing structure for FDB093622 (3,5-Dihydroxybenzoic acid sulfate)

71316225
  -OEChem-12272223173D

21 21  0     0  0  0  0  0  0999 V2000
    2.9943    0.4180    0.2097 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    0.5934   -0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -3.2846    0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    1.7103   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    2.3925   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    0.5423    1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324   -0.7664   -0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.6642    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    0.0253   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    0.2409   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    0.8232   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.3551   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -1.1393    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -1.9373   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    1.0727    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    1.8946   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -1.9893   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -1.6003    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -3.5151    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    1.7732    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    2.9446   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71316225

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.67
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.63
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.27
20 0.5
21 0.5
3 -0.53
4 -0.68
5 -0.65
6 -0.65
7 -0.65
8 -0.57
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 8 15 anion
4 1 4 6 7 anion
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0440330100000002

> <PUBCHEM_MMFF94_ENERGY>
38.5273

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.789

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18271242837067610616
12251169 10 18260548952347156100
124424 183 17704075088501709384
12500047 106 18341046402214064354
12932764 1 17345473872117666486
13380535 76 18412827962788258575
14178342 30 18191011495237757962
14252887 29 10665524992901835325
14325111 11 18411419509788532764
15309172 13 18260827064269164637
15502708 68 18265331694794434463
15669948 3 18265050413159726614
15775835 57 18408041823000399136
16945 1 18266182909999341775
17804303 29 18411142407574027566
18186145 218 18130514019786977693
20510252 161 18341899640142787931
20524608 308 18342176712620271166
20645477 56 18411138077919990888
20871998 184 18126855016899305591
21524375 3 18272650104386921655
23402539 116 18270391836732654399
23419403 2 14043463475273495415
23559900 14 18272654546232191364
23598291 2 17458637764552560470
23598294 1 18263640838983977194
2748010 2 18264788587853827455
305870 269 18264487274248771675
3071541 12 17907583527808706295
3071541 236 18263073461241234531
53812653 166 18342740680491062291
6333272 397 18410294713688479961
69090 78 18413386544749182407
7364860 26 17909550554211245255
81228 2 18122047969469202691

> <PUBCHEM_SHAPE_MULTIPOLES>
271.46
6.19
2.4
0.8
2.41
1.43
-0.16
-3.49
-0.78
-1.21
-0.04
0.39
-0.09
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.947

> <PUBCHEM_SHAPE_VOLUME>
156.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI