[
  {
    "molid": "mol1145",
    "smiles": "CC(C)NCC(=O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NCC(=O)c1ccc(O)cc1",
        "std_free_energy": -3.431595802307129,
        "relative_population": 0.34788210965676736
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[NH2+]CC(=O)c1ccc([O-])cc1",
        "std_free_energy": -4.059957504272461,
        "relative_population": 0.6521178903432326
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]CC(=O)c1ccc(O)cc1",
        "std_free_energy": -7.20587158203125,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)NCC(=O)c1ccc([O-])cc1",
        "std_free_energy": 2.281198263168335,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.5599999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.5799999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 7.585,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.53000020980835,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]