[
  {
    "molid": "mol6005",
    "smiles": "CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO",
        "std_free_energy": -4.9552717208862305,
        "relative_population": 0.8444533328189242
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)c1cc([NH2+]CCO)c(C(=O)[O-])cc1NCCO",
        "std_free_energy": -2.469874143600464,
        "relative_population": 0.07033657243344837
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCOC(=O)c1cc(NCCO)c(C(=O)[O-])cc1[NH2+]CCO",
        "std_free_energy": -2.6617021560668945,
        "relative_population": 0.08521009474762743
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1[NH2+]CCO",
        "std_free_energy": 2.6186001300811768,
        "relative_population": 0.6095139631125103
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1cc([NH2+]CCO)c(C(=O)O)cc1NCCO",
        "std_free_energy": 3.093657970428467,
        "relative_population": 0.3790257017541917
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)c1cc(NCCO)c(C(=O)[O-])cc1NCCO",
        "std_free_energy": -8.779213905334473,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]