[
  {
    "molid": "mol4323",
    "smiles": "Nc1cccc2cnccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2cnccc12",
        "std_free_energy": -5.604366779327393,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc2c[nH+]ccc12",
        "std_free_energy": -3.402451515197754,
        "relative_population": 0.7502616065867794
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2cnccc12",
        "std_free_energy": -2.302443504333496,
        "relative_population": 0.24973839341322052
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cccc2c[nH+]ccc12",
        "std_free_energy": 8.516949653625488,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.5900002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.59000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.57000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.07,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]