[
  {
    "molid": "mol13432",
    "smiles": "C=CCc1ccc2cccnc2c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCc1ccc2cccnc2c1O",
        "std_free_energy": -6.208000659942627,
        "relative_population": 0.994938100340767
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCc1ccc2ccc[nH+]c2c1O",
        "std_free_energy": -1.7128556966781616,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=CCc1ccc2cccnc2c1[O-]",
        "std_free_energy": 2.063201427459717,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]