[
  {
    "molid": "mol1138",
    "smiles": "CNCCc1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCCc1ccc(O)c(O)c1",
        "std_free_energy": -2.5471456050872803,
        "relative_population": 0.1125692190763329
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH2+]CCc1ccc([O-])c(O)c1",
        "std_free_energy": -3.925875186920166,
        "relative_population": 0.44688348243834064
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH2+]CCc1ccc(O)c([O-])c1",
        "std_free_energy": -3.911595106124878,
        "relative_population": 0.4405472984853265
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]CCc1ccc(O)c(O)c1",
        "std_free_energy": -10.319314002990723,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNCCc1ccc([O-])c(O)c1",
        "std_free_energy": 5.754364013671875,
        "relative_population": 0.49637113140925726
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CNCCc1ccc(O)c([O-])c1",
        "std_free_energy": 5.8733296394348145,
        "relative_population": 0.4406973109116525
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[NH2+]CCc1ccc([O-])c([O-])c1",
        "std_free_energy": 7.819640159606934,
        "relative_population": 0.06293155767909019
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8400002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.89999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.85999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]