[
  {
    "molid": "mol3425",
    "smiles": "CC(N)C(O)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1",
        "std_free_energy": -3.796178102493286,
        "relative_population": 0.31883389501820936
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1",
        "std_free_energy": -3.6596734523773193,
        "relative_population": 0.2781514116875507
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -4.030480861663818,
        "relative_population": 0.40301469329423995
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -9.345073699951172,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](N)[C@@H](O)c1ccc(O)c([O-])c1",
        "std_free_energy": 3.150649070739746,
        "relative_population": 0.4312409656900221
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H](N)[C@@H](O)c1ccc([O-])c(O)c1",
        "std_free_energy": 2.88083553314209,
        "relative_population": 0.5648050100355331
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.85000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.475,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]