[
  {
    "molid": "mol7297",
    "smiles": "Nc1cc(S)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(S)nc(N)n1",
        "std_free_energy": -6.66120719909668,
        "relative_population": 0.9721967981854859
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(S)[nH+]c(N)n1",
        "std_free_energy": 3.693854808807373,
        "relative_population": 0.10398941219684135
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cc(S)nc(N)[nH+]1",
        "std_free_energy": 2.499842405319214,
        "relative_population": 0.34319592419252
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1cc(S)nc([NH3+])n1",
        "std_free_energy": 2.7564544677734375,
        "relative_population": 0.26551980398827624
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])cc(S)n1",
        "std_free_energy": 2.73734712600708,
        "relative_population": 0.2706419611963605
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc([S-])nc(N)n1",
        "std_free_energy": -1.606398344039917,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]