[
  {
    "molid": "mol8216",
    "smiles": "c1cnc2c(n1)CNCN2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cnc2c(n1)CNCN2",
        "std_free_energy": -7.209747314453125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cnc2c(n1)C[NH2+]CN2",
        "std_free_energy": -8.632766723632812,
        "relative_population": 0.9823576019574045
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1cnc2c(n1)C[NH2+]C[NH2+]2",
        "std_free_energy": 2.316269636154175,
        "relative_population": 0.6303669309193467
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "c1c[nH+]c2c(n1)C[NH2+]CN2",
        "std_free_energy": 2.951524019241333,
        "relative_population": 0.33396884052471937
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]