[
  {
    "molid": "mol4285",
    "smiles": "c1c[nH]nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1c[nH]nn1",
        "std_free_energy": -6.629855155944824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c[nH][nH+]n1",
        "std_free_energy": 1.800747036933899,
        "relative_population": 0.6741388202839692
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1c[nH+]n[nH]1",
        "std_free_energy": 2.5277116298675537,
        "relative_population": 0.3258611797160308
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1c[n-]nn1",
        "std_free_energy": -1.3159798383712769,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.78999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.396666667,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]