[
  {
    "molid": "mol12849",
    "smiles": "Cn1ccnc1-c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccnc1-c1ccccn1",
        "std_free_energy": -6.134511947631836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccnc1-c1cccc[nH+]1",
        "std_free_energy": -3.0094895362854004,
        "relative_population": 0.2526959280621174
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc[nH+]c1-c1ccccn1",
        "std_free_energy": -4.093774795532227,
        "relative_population": 0.7473040719378827
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1cc[nH+]c1-c1cccc[nH+]1",
        "std_free_energy": 9.834092140197754,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.400000005960465,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]