[
  {
    "molid": "mol4127",
    "smiles": "Nc1cc(N)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(N)ncn1",
        "std_free_energy": -6.604069709777832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])ncn1",
        "std_free_energy": -4.447431564331055,
        "relative_population": 0.632847889319383
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(N)[nH+]cn1",
        "std_free_energy": -3.902977705001831,
        "relative_population": 0.3671521106806169
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.98999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]