[
  {
    "molid": "mol4149",
    "smiles": "CSc1cc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cc(N)nc(N)n1",
        "std_free_energy": -6.521876811981201,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1cc(N)nc([NH3+])n1",
        "std_free_energy": -3.0715584754943848,
        "relative_population": 0.30948512643999443
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cc(N)nc(N)[nH+]1",
        "std_free_energy": -2.861652374267578,
        "relative_population": 0.2508873247603561
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1cc(N)[nH+]c(N)n1",
        "std_free_energy": -2.5718140602111816,
        "relative_population": 0.18776020041648803
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CSc1cc([NH3+])nc(N)n1",
        "std_free_energy": -2.865550994873047,
        "relative_population": 0.2518673483831615
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]