[
  {
    "molid": "mol4923",
    "smiles": "Cc1nc(N)c2cnn(C)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)c2cnn(C)c2n1",
        "std_free_energy": -7.3743896484375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(cnn2C)c(N)[nH+]1",
        "std_free_energy": -2.8292369842529297,
        "relative_population": 0.3901279086387575
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)c2c[nH+]n(C)c2n1",
        "std_free_energy": -1.9214913845062256,
        "relative_population": 0.15739035490090517
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)c2cnn(C)c2[nH+]1",
        "std_free_energy": -2.531830310821533,
        "relative_population": 0.28976434314525434
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])c2cnn(C)c2n1",
        "std_free_energy": -1.9547772407531738,
        "relative_population": 0.16271739331508292
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]