[
  {
    "molid": "mol5004",
    "smiles": "Nc1ccc2cc3ccc(N)cc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2cc3ccc(N)cc3nc2c1",
        "std_free_energy": -5.684487342834473,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2cc3ccc([NH3+])cc3nc2c1",
        "std_free_energy": -11.792277336120605,
        "relative_population": 0.12175355243590495
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2cc3ccc(N)cc3[nH+]c2c1",
        "std_free_energy": -13.768205642700195,
        "relative_population": 0.878246447564095
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]c1ccc2cc3ccc([NH3+])cc3nc2c1",
        "std_free_energy": 0.4157550632953644,
        "relative_population": 0.9921356678292587
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6499996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.625,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]