[
  {
    "molid": "mol4054",
    "smiles": "Nc1ccncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccncn1",
        "std_free_energy": -6.578869819641113,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccncn1",
        "std_free_energy": -3.6671335697174072,
        "relative_population": 0.3239567859959908
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc[nH+]cn1",
        "std_free_energy": -3.595271587371826,
        "relative_population": 0.30149340681837755
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccnc[nH+]1",
        "std_free_energy": -3.8122482299804688,
        "relative_population": 0.3745498071856317
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "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": 5.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.645,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]