[
  {
    "molid": "mol8214",
    "smiles": "CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
        "std_free_energy": -5.525097370147705,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N)[nH+]c3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
        "std_free_energy": 3.819575309753418,
        "relative_population": 0.20851955482498416
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2c[nH+]c3cnc(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
        "std_free_energy": 4.190969467163086,
        "relative_population": 0.14383095229366888
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc([NH3+])nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
        "std_free_energy": 3.8694329261779785,
        "relative_population": 0.19837817991708737
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3c[nH+]c(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
        "std_free_energy": 3.675546169281006,
        "relative_population": 0.24082293777598968
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N)nc3[nH+]2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
        "std_free_energy": 3.8199167251586914,
        "relative_population": 0.20844837518826984
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]