[
  {
    "molid": "mol22688",
    "smiles": "Nc1ccnc(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc[nH+]c(C(=O)[O-])c1",
        "std_free_energy": -11.689223289489746,
        "relative_population": 0.8088333534698124
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]c1ccnc(C(=O)[O-])c1",
        "std_free_energy": -10.24555492401123,
        "relative_population": 0.19093337392882456
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc[nH+]c(C(=O)O)c1",
        "std_free_energy": -0.8246079683303833,
        "relative_population": 0.5642733106323539
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccnc(C(=O)O)c1",
        "std_free_energy": -0.565004825592041,
        "relative_population": 0.435256531433909
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccnc(C(=O)[O-])c1",
        "std_free_energy": -5.7969818115234375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]