[
  {
    "molid": "mol4098",
    "smiles": "CNc1nccc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nccc(N)n1",
        "std_free_energy": -5.303020000457764,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(N)cc[nH+]1",
        "std_free_energy": -5.916316986083984,
        "relative_population": 0.21742309412982438
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nccc(N)[nH+]1",
        "std_free_energy": -5.463002681732178,
        "relative_population": 0.1381763673481727
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1nccc(N)n1",
        "std_free_energy": -6.324372291564941,
        "relative_population": 0.3269804892693581
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nccc([NH3+])n1",
        "std_free_energy": -6.2946977615356445,
        "relative_population": 0.3174200492526448
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]