[
  {
    "molid": "mol1818",
    "smiles": "CNCCc1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]CCc1ccc([O-])cc1",
        "std_free_energy": -2.6705543994903564,
        "relative_population": 0.7308988892319409
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNCCc1ccc(O)cc1",
        "std_free_energy": -1.6713664531707764,
        "relative_population": 0.2691011107680592
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]CCc1ccc(O)cc1",
        "std_free_energy": -10.239583969116211,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNCCc1ccc([O-])cc1",
        "std_free_energy": 6.2278218269348145,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3599997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]