[
  {
    "molid": "mol5116",
    "smiles": "Cc1cnc2c(c1)c(C)cc1c(C)ccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(c1)c(C)cc1c(C)ccnc12",
        "std_free_energy": -5.262881278991699,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc2c(c1)c(C)cc1c(C)cc[nH+]c12",
        "std_free_energy": -3.2286362648010254,
        "relative_population": 0.5260802822814932
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(c1)c(C)cc1c(C)ccnc12",
        "std_free_energy": -3.124220371246338,
        "relative_population": 0.4739197177185069
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]