[
  {
    "molid": "mol7676",
    "smiles": "Cc1nc[nH]n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc[nH]n1",
        "std_free_energy": -7.046093940734863,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1n[nH]c[nH+]1",
        "std_free_energy": 1.3853468894958496,
        "relative_population": 0.5238549958612637
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc[nH][nH+]1",
        "std_free_energy": 1.4808393716812134,
        "relative_population": 0.47614500413873634
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc[n-]n1",
        "std_free_energy": 1.348010540008545,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]