[
  {
    "molid": "mol4644",
    "smiles": "Cc1cccc2cncnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc2cncnc12",
        "std_free_energy": -7.6209001541137695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc2c[nH+]cnc12",
        "std_free_energy": 1.4501662254333496,
        "relative_population": 0.3709060632972989
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc2cnc[nH+]c12",
        "std_free_energy": 0.9218344688415527,
        "relative_population": 0.6290939367027011
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.1800000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]