[
  {
    "molid": "mol5110",
    "smiles": "Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12",
        "std_free_energy": -4.964282035827637,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc2c(c1)c(C)cc1c(C)c(C)c[nH+]c12",
        "std_free_energy": -3.520246982574463,
        "relative_population": 0.5211043064343405
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(c1)c(C)cc1c(C)c(C)cnc12",
        "std_free_energy": -3.435779571533203,
        "relative_population": 0.4788956935656596
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0700002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.07000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]