[
  {
    "molid": "mol4070",
    "smiles": "Cc1cn(C)c(=O)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cn(C)c(=O)nc1N",
        "std_free_energy": -6.705348014831543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cn(C)c(=O)[nH+]c1N",
        "std_free_energy": -2.0019443035125732,
        "relative_population": 0.6783336106707585
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cn(C)c(=O)nc1[NH3+]",
        "std_free_energy": -1.2558200359344482,
        "relative_population": 0.3216663893292416
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.7600002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]