[
  {
    "molid": "mol8242",
    "smiles": "Cc1nc2nc(N)n(C)c(=O)c2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2nc(N)n(C)c(=O)c2[nH]1",
        "std_free_energy": -7.169002532958984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c2c(=O)n(C)c(N)nc2[nH+]1",
        "std_free_energy": -0.08241258561611176,
        "relative_population": 0.42597748065581487
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2[nH+]c(N)n(C)c(=O)c2[nH]1",
        "std_free_energy": 0.37886470556259155,
        "relative_population": 0.26856935644729785
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2nc([NH3+])n(C)c(=O)c2[nH]1",
        "std_free_energy": 0.25017744302749634,
        "relative_population": 0.3054531628968873
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2nc(N)n(C)c(=O)c2[n-]1",
        "std_free_energy": 2.108513116836548,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]