[
  {
    "molid": "mol4595",
    "smiles": "Cc1nncc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nncc2ccccc12",
        "std_free_energy": -6.5157270431518555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]ncc2ccccc12",
        "std_free_energy": 0.5795896053314209,
        "relative_population": 0.49941836323747874
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1n[nH+]cc2ccccc12",
        "std_free_energy": 0.5772630572319031,
        "relative_population": 0.5005816367625212
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]