[
  {
    "molid": "mol9662",
    "smiles": "ON=Cc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "ON=Cc1cccnc1",
        "std_free_energy": -7.7583184242248535,
        "relative_population": 0.999694008740664
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "ON=Cc1ccc[nH+]c1",
        "std_free_energy": -1.5735067129135132,
        "relative_population": 0.7114643106516689
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O[NH+]=Cc1cccnc1",
        "std_free_energy": -0.6710002422332764,
        "relative_population": 0.28853568934833096
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]N=Cc1cccnc1",
        "std_free_energy": 1.6712641716003418,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.9400001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]