[
  {
    "molid": "mol4690",
    "smiles": "OC1=Nc2cccnc2NC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC1=Nc2cccnc2NC1",
        "std_free_energy": -7.457708358764648,
        "relative_population": 0.9959072155180055
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OC1=Nc2cccnc2[NH2+]C1",
        "std_free_energy": 1.046700358390808,
        "relative_population": 0.10601337606935873
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC1=Nc2ccc[nH+]c2NC1",
        "std_free_energy": -0.7995895147323608,
        "relative_population": 0.671729109646824
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "OC1=[NH+]c2cccnc2NC1",
        "std_free_energy": 0.306471049785614,
        "relative_population": 0.2222481574874882
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]C1=Nc2cccnc2NC1",
        "std_free_energy": -1.0135445594787598,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]C1=Nc2cccnc2[N-]C1",
        "std_free_energy": 9.88531494140625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.11,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]