[
  {
    "molid": "mol4288",
    "smiles": "c1nc[nH]n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1nc[nH]n1",
        "std_free_energy": -6.93367862701416,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1n[nH]c[nH+]1",
        "std_free_energy": 2.7178521156311035,
        "relative_population": 0.4356537278149726
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1nc[nH+][nH]1",
        "std_free_energy": 2.459031820297241,
        "relative_population": 0.5643462721850275
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1nc[n-]n1",
        "std_free_energy": 1.9556643962860107,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.59000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.175,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.50999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]