[
  {
    "molid": "mol7868",
    "smiles": "CCc1cccc2c(N)nc(N)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cccc2c(N)nc(N)nc12",
        "std_free_energy": -4.945998191833496,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1cccc2c(N)[nH+]c(N)nc12",
        "std_free_energy": -6.399569511413574,
        "relative_population": 0.21248470733476094
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1cccc2c(N)nc([NH3+])nc12",
        "std_free_energy": -6.669245719909668,
        "relative_population": 0.27825730099508017
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1cccc2c([NH3+])nc(N)nc12",
        "std_free_energy": -6.3394365310668945,
        "relative_population": 0.2000839522943676
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1cccc2c(N)nc(N)[nH+]c12",
        "std_free_energy": -6.774603843688965,
        "relative_population": 0.30917403937579135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.28999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]