[
  {
    "molid": "mol4089",
    "smiles": "Cc1cnc(O)nc1N",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cnc(O)nc1N",
        "std_free_energy": -8.291031837463379,
        "relative_population": 0.9999993986170166
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc(O)[nH+]c1N",
        "std_free_energy": -0.7120746374130249,
        "relative_population": 0.2708550242236385
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(O)nc1N",
        "std_free_energy": -1.133751630783081,
        "relative_population": 0.4129228225418924
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc(O)nc1[NH3+]",
        "std_free_energy": -0.8669359087944031,
        "relative_population": 0.31622215323446917
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc([O-])nc1N",
        "std_free_energy": 4.674176216125488,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]