[
  {
    "molid": "mol1389",
    "smiles": "Cc1ccnc2c(O)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc[nH+]c2c([O-])cccc12",
        "std_free_energy": -2.8080124855041504,
        "relative_population": 0.0987171675961677
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccnc2c(O)cccc12",
        "std_free_energy": -5.019572734832764,
        "relative_population": 0.9012828324038323
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc[nH+]c2c(O)cccc12",
        "std_free_energy": -3.4106669425964355,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccnc2c([O-])cccc12",
        "std_free_energy": 0.9955139756202698,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.4399996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.4399995803833,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]