[
  {
    "molid": "mol15531",
    "smiles": "Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)[O-])ccc12",
        "std_free_energy": -7.937343597412109,
        "relative_population": 0.9881812088545309
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)O)ccc12",
        "std_free_energy": -1.2894494533538818,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c(Cn2ccnc2)sc2cc(C(=O)[O-])ccc12",
        "std_free_energy": -9.107802391052246,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.03999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.5899999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]