[
  {
    "molid": "mol15542",
    "smiles": "Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)[O-])cc12",
        "std_free_energy": -7.618106842041016,
        "relative_population": 0.9765100739449069
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)O)cc12",
        "std_free_energy": -1.618506669998169,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c(Cn2ccnc2)oc2ccc(C(=O)[O-])cc12",
        "std_free_energy": -8.756534576416016,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0799999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.9100001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.91000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]