[
  {
    "molid": "mol4121",
    "smiles": "CNc1ccnc(Cl)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccnc(Cl)n1",
        "std_free_energy": -8.030599594116211,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ccnc(Cl)[nH+]1",
        "std_free_energy": 1.394223928451538,
        "relative_population": 0.26039680665969356
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc[nH+]c(Cl)n1",
        "std_free_energy": 0.7764885425567627,
        "relative_population": 0.4829639595416728
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1ccnc(Cl)n1",
        "std_free_energy": 1.4087592363357544,
        "relative_population": 0.2566392337986337
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]