[
  {
    "molid": "mol4028",
    "smiles": "Cc1cnnc(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnnc(C)c1",
        "std_free_energy": -6.365006446838379,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]nc(C)c1",
        "std_free_energy": -0.1469288468360901,
        "relative_population": 0.5319948963895111
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cn[nH+]c(C)c1",
        "std_free_energy": -0.01877415180206299,
        "relative_population": 0.46800510361048886
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.1100001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.1100001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]