[
  {
    "molid": "mol5114",
    "smiles": "Cc1cnc2c(ccc3c(C)ccnc32)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(ccc3c(C)ccnc32)c1C",
        "std_free_energy": -4.841939926147461,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1C",
        "std_free_energy": -3.65217661857605,
        "relative_population": 0.5162628128082921
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1C",
        "std_free_energy": -3.5871024131774902,
        "relative_population": 0.4837371871917078
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.9899998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.98999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]