[
  {
    "molid": "mol1356",
    "smiles": "Cc1cc(O)ncn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(O)ncn1",
        "std_free_energy": -7.298610687255859,
        "relative_population": 0.9918294624364282
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(O)[nH+]cn1",
        "std_free_energy": 3.8326773643493652,
        "relative_population": 0.501554305315123
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(O)nc[nH+]1",
        "std_free_energy": 3.8388946056365967,
        "relative_population": 0.4984456946848769
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([O-])ncn1",
        "std_free_energy": -1.99493408203125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]