[
  {
    "molid": "mol7223",
    "smiles": "CNc1nc(=N)cc(Cl)n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(=N)cc(Cl)n1C",
        "std_free_energy": -4.285858154296875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(=[NH2+])cc(Cl)n1C",
        "std_free_energy": -7.189726829528809,
        "relative_population": 0.46608125860976685
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]c(=N)cc(Cl)n1C",
        "std_free_energy": -7.14134407043457,
        "relative_population": 0.44406779158576826
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(=N)cc(Cl)n1C",
        "std_free_energy": -5.543519020080566,
        "relative_population": 0.08985094980446484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]