[
  {
    "molid": "mol4488",
    "smiles": "Cc1nc2cc(N)ccc2n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2cc(N)ccc2n1C",
        "std_free_energy": -5.0645318031311035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2cc([NH3+])ccc2n1C",
        "std_free_energy": -4.50173282623291,
        "relative_population": 0.18068181412583273
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2cc(N)ccc2n1C",
        "std_free_energy": -6.013467788696289,
        "relative_population": 0.8193181858741672
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+]c2cc([NH3+])ccc2n1C",
        "std_free_energy": 1.290040373802185,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]