[
  {
    "molid": "mol4265",
    "smiles": "Cc1nc(C)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(C)nc(N)n1",
        "std_free_energy": -7.672457695007324,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(C)nc([NH3+])n1",
        "std_free_energy": 0.5983613133430481,
        "relative_population": 0.28466156419420324
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)nc(C)[nH+]1",
        "std_free_energy": 0.31585824489593506,
        "relative_population": 0.3775881491190647
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(C)[nH+]c(N)n1",
        "std_free_energy": 0.42735546827316284,
        "relative_population": 0.3377502866867322
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.5999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.55999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]