[
  {
    "molid": "mol13584",
    "smiles": "NCc1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCc1ccc(N)cc1",
        "std_free_energy": -1.2437361478805542,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(C[NH3+])cc1",
        "std_free_energy": -9.523235321044922,
        "relative_population": 0.9769400914997073
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]Cc1ccc([NH3+])cc1",
        "std_free_energy": -4.1679911613464355,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.16,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]