[
  {
    "molid": "mol17076",
    "smiles": "NCC1(CC(=O)O)CCCCC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CC1(CC(=O)[O-])CCCCC1",
        "std_free_energy": -11.52775764465332,
        "relative_population": 0.9999834080871114
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC1(CC(=O)O)CCCCC1",
        "std_free_energy": -5.325136184692383,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC1(CC(=O)[O-])CCCCC1",
        "std_free_energy": -3.04134464263916,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.36999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.72000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]