[
  {
    "molid": "mol7974",
    "smiles": "Sc1nc2cnc(Cl)cc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Sc1nc2cnc(Cl)cc2[nH]1",
        "std_free_energy": -5.345548629760742,
        "relative_population": 0.9983423736851544
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1nc2c[nH+]c(Cl)cc2[nH]1",
        "std_free_energy": 6.608437538146973,
        "relative_population": 0.7882638172942257
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Sc1[nH]c2cc(Cl)ncc2[nH+]1",
        "std_free_energy": 7.922929286956787,
        "relative_population": 0.2117361827057743
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Sc1nc2cnc(Cl)cc2[n-]1",
        "std_free_energy": -3.421001434326172,
        "relative_population": 0.3608649749154584
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[S-]c1nc2cnc(Cl)cc2[nH]1",
        "std_free_energy": -3.9926133155822754,
        "relative_population": 0.6391350250845416
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[S-]c1nc2cnc(Cl)cc2[n-]1",
        "std_free_energy": 4.690670967102051,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]