[
  {
    "molid": "mol1381",
    "smiles": "O=C(O)c1ccc(O)c2ncccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(O)c2ncccc12",
        "std_free_energy": -4.060319900512695,
        "relative_population": 0.6516512860643149
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1ccc(O)c2[nH+]cccc12",
        "std_free_energy": -3.4053657054901123,
        "relative_population": 0.3385105932357204
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(O)c2ncccc12",
        "std_free_energy": -8.757923126220703,
        "relative_population": 0.988769075123044
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc([O-])c2ncccc12",
        "std_free_energy": -1.8695522546768188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4000001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.32,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3199997,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.31999969482422,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]