[
  {
    "molid": "mol12844",
    "smiles": "CSc1nc(N)c2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc(N)c2[nH]cnc2n1",
        "std_free_energy": -7.2281494140625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc2nc[nH]c2c(N)[nH+]1",
        "std_free_energy": 2.2368102073669434,
        "relative_population": 0.27925212103002106
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc([NH3+])c2[nH]cnc2n1",
        "std_free_energy": 2.781101942062378,
        "relative_population": 0.16203677225088223
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc(N)c2[nH]c[nH+]c2n1",
        "std_free_energy": 2.2668044567108154,
        "relative_population": 0.2710005320139205
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CSc1nc(N)c2[nH]cnc2[nH+]1",
        "std_free_energy": 2.20697021484375,
        "relative_population": 0.2877105747051763
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc(N)c2[n-]cnc2n1",
        "std_free_energy": 0.9171961545944214,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]