[
  {
    "molid": "mol1089",
    "smiles": "Cc1cccc(C)c1N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(C)c1N(C)C",
        "std_free_energy": -3.8280744552612305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(C)c1[NH+](C)C",
        "std_free_energy": -3.2210893630981445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.8499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      },
      {
        "pka_value": 5.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]