[
  {
    "molid": "mol4630",
    "smiles": "Cc1nc(C)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(C)c2ccccc2n1",
        "std_free_energy": -7.578885078430176,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(C)c2ccccc2[nH+]1",
        "std_free_energy": 0.6993505954742432,
        "relative_population": 0.5416469788483599
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2ccccc2c(C)[nH+]1",
        "std_free_energy": 0.8663253784179688,
        "relative_population": 0.45835302115164017
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.57999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]